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 1eua_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKNWKTSAES ILTTGPVVPV IVVKKLEHAV PMAKALVAGG VRVLEVTLRT DATA SEQUENCE ECAVDAIRAI AKEVPEAIVG AGTVLNPQQL AEVTEAGAQF AISPGLTEPL DATA SEQUENCE LKAATEGTIP LIPGISTVSE LMLGMDYGLK EFKFFPAEAN GGVKALQAIA DATA SEQUENCE GPFSQVRFCP TGGISPANYR DYLALKSVLC IGGSWLVPAD ALEAGDYDRI DATA SEQUENCE TKLAREAVEG AKL 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 0.000 176.090 176.300 -0.349 0.000 1.140 1 M CA 0.000 54.974 55.300 -0.544 0.000 0.988 1 M CB 0.000 31.789 32.600 -1.351 0.000 1.302 2 K N 1.553 121.805 120.400 -0.247 0.000 2.113 2 K HA -0.144 4.176 4.320 0.000 0.000 0.208 2 K C 0.531 177.087 176.600 -0.073 0.000 1.047 2 K CA 2.415 58.627 56.287 -0.125 0.000 0.928 2 K CB 0.008 32.451 32.500 -0.096 0.000 0.716 2 K HN 0.698 nan 8.250 nan 0.000 0.446 3 N N -0.708 117.927 118.700 -0.109 0.000 2.412 3 N HA 0.012 4.752 4.740 0.000 0.000 0.184 3 N C -0.736 174.948 175.510 0.289 0.000 1.101 3 N CA -0.160 52.927 53.050 0.062 0.000 0.881 3 N CB 0.189 38.730 38.487 0.089 0.000 0.969 3 N HN 0.180 nan 8.380 nan 0.000 0.459 4 W N 1.480 122.782 121.300 0.003 0.000 2.308 4 W HA 0.342 5.002 4.660 0.000 0.000 0.311 4 W C 1.122 177.642 176.519 0.001 0.000 1.088 4 W CA -1.471 55.875 57.345 0.002 0.000 1.309 4 W CB 0.767 30.226 29.460 -0.003 0.000 1.229 4 W HN -0.118 nan 8.180 nan 0.000 0.427 5 K N 1.474 121.997 120.400 0.205 0.000 2.057 5 K HA -0.059 4.261 4.320 0.000 0.000 0.207 5 K C 0.578 177.243 176.600 0.109 0.000 1.049 5 K CA 1.261 57.618 56.287 0.117 0.000 0.931 5 K CB 0.039 32.584 32.500 0.075 0.000 0.714 5 K HN 0.214 nan 8.250 nan 0.000 0.440 6 T N 0.880 115.501 114.554 0.111 0.000 2.771 6 T HA 0.253 4.603 4.350 0.000 0.000 0.281 6 T C -0.556 174.220 174.700 0.127 0.000 0.982 6 T CA -0.647 61.501 62.100 0.080 0.000 0.978 6 T CB 1.453 70.343 68.868 0.036 0.000 0.930 6 T HN 0.288 nan 8.240 nan 0.000 0.447 7 S N 2.271 118.042 115.700 0.120 0.000 2.585 7 S HA 0.462 4.932 4.470 0.000 0.000 0.273 7 S C 1.693 176.350 174.600 0.095 0.000 1.339 7 S CA -0.369 57.930 58.200 0.165 0.000 1.028 7 S CB 0.912 64.173 63.200 0.101 0.000 0.906 7 S HN 0.772 nan 8.310 nan 0.000 0.528 8 A N 1.144 124.053 122.820 0.147 0.000 1.933 8 A HA -0.094 4.226 4.320 0.000 0.000 0.218 8 A C 2.127 179.687 177.584 -0.041 0.000 1.175 8 A CA 1.614 53.658 52.037 0.012 0.000 0.628 8 A CB -1.121 17.919 19.000 0.067 0.000 0.814 8 A HN 1.029 nan 8.150 nan 0.000 0.444 9 E N 0.564 120.760 120.200 -0.006 0.000 2.085 9 E HA -0.212 4.139 4.350 0.000 0.000 0.194 9 E C 2.197 178.776 176.600 -0.035 0.000 0.994 9 E CA 1.806 58.191 56.400 -0.024 0.000 0.801 9 E CB -0.161 29.536 29.700 -0.005 0.000 0.743 9 E HN 0.736 nan 8.360 nan 0.000 0.453 10 S N 0.530 116.216 115.700 -0.023 0.000 2.382 10 S HA -0.155 4.315 4.470 0.000 0.000 0.228 10 S C 2.057 176.615 174.600 -0.069 0.000 1.027 10 S CA 0.990 59.172 58.200 -0.030 0.000 0.991 10 S CB -0.355 62.840 63.200 -0.009 0.000 0.823 10 S HN 0.257 nan 8.310 nan 0.000 0.469 11 I N 2.134 122.637 120.570 -0.113 0.000 2.179 11 I HA -0.079 4.091 4.170 0.000 0.000 0.242 11 I C 2.427 178.410 176.117 -0.224 0.000 1.088 11 I CA 1.235 62.403 61.300 -0.221 0.000 1.357 11 I CB -1.281 36.493 38.000 -0.376 0.000 1.051 11 I HN 0.369 nan 8.210 nan 0.000 0.409 12 L N 0.257 121.378 121.223 -0.170 0.000 2.313 12 L HA -0.102 4.238 4.340 0.000 0.000 0.214 12 L C 2.233 179.062 176.870 -0.067 0.000 1.119 12 L CA 1.451 56.217 54.840 -0.123 0.000 0.809 12 L CB -0.788 41.218 42.059 -0.088 0.000 0.933 12 L HN 0.363 nan 8.230 nan 0.000 0.449 13 T N -5.961 108.561 114.554 -0.054 0.000 3.107 13 T HA 0.001 4.351 4.350 0.000 0.000 0.249 13 T C 1.574 176.258 174.700 -0.027 0.000 1.096 13 T CA 0.411 62.495 62.100 -0.027 0.000 1.012 13 T CB -0.101 68.757 68.868 -0.016 0.000 0.977 13 T HN 0.070 nan 8.240 nan 0.000 0.527 14 T N 1.367 115.893 114.554 -0.046 0.000 2.746 14 T HA 0.297 4.647 4.350 0.000 0.000 0.267 14 T C 1.039 175.726 174.700 -0.021 0.000 1.039 14 T CA 1.223 63.302 62.100 -0.036 0.000 1.142 14 T CB -0.408 68.428 68.868 -0.055 0.000 0.866 14 T HN 0.752 nan 8.240 nan 0.000 0.444 15 G N 0.175 108.961 108.800 -0.023 0.000 2.677 15 G HA2 0.487 4.447 3.960 0.000 0.000 0.291 15 G HA3 0.487 4.447 3.960 0.000 0.000 0.291 15 G C -2.421 172.485 174.900 0.011 0.000 1.435 15 G CA -0.943 44.156 45.100 -0.002 0.000 0.826 15 G HN -0.206 nan 8.290 nan 0.000 0.491 16 P HA 0.071 nan 4.420 nan 0.000 0.229 16 P C 0.212 177.572 177.300 0.101 0.000 1.160 16 P CA 0.557 63.699 63.100 0.070 0.000 0.777 16 P CB 0.558 32.307 31.700 0.083 0.000 0.814 17 V N 0.441 120.395 119.914 0.066 0.000 2.638 17 V HA 0.285 4.405 4.120 0.000 0.000 0.306 17 V C -0.229 175.832 176.094 -0.055 0.000 1.052 17 V CA -0.844 61.470 62.300 0.024 0.000 0.885 17 V CB 2.855 34.679 31.823 0.001 0.000 0.999 17 V HN -0.327 nan 8.190 nan 0.000 0.424 18 V N 6.629 126.495 119.914 -0.080 0.000 2.350 18 V HA 0.397 4.517 4.120 0.000 0.000 0.285 18 V C -2.245 173.777 176.094 -0.120 0.000 1.014 18 V CA -1.776 60.470 62.300 -0.090 0.000 0.831 18 V CB 2.147 33.918 31.823 -0.087 0.000 1.000 18 V HN 0.750 nan 8.190 nan 0.000 0.433 19 P HA 0.115 nan 4.420 nan 0.000 0.271 19 P C -0.420 176.824 177.300 -0.093 0.000 1.226 19 P CA 0.092 63.092 63.100 -0.167 0.000 0.765 19 P CB 1.338 32.943 31.700 -0.158 0.000 0.835 20 V N 6.406 126.260 119.914 -0.099 0.000 2.322 20 V HA 0.171 4.292 4.120 0.000 0.000 0.258 20 V C 0.846 176.906 176.094 -0.058 0.000 1.074 20 V CA -0.269 61.994 62.300 -0.061 0.000 0.909 20 V CB -0.299 31.491 31.823 -0.055 0.000 1.090 20 V HN 0.407 nan 8.190 nan 0.000 0.486 21 I N 4.978 125.520 120.570 -0.046 0.000 2.365 21 I HA 0.355 4.525 4.170 0.000 0.000 0.291 21 I C -0.224 175.874 176.117 -0.033 0.000 1.004 21 I CA -0.395 60.881 61.300 -0.040 0.000 1.311 21 I CB 1.650 39.632 38.000 -0.031 0.000 1.401 21 I HN 0.225 nan 8.210 nan 0.000 0.491 22 V N 7.525 127.423 119.914 -0.026 0.000 2.349 22 V HA 0.290 4.410 4.120 0.000 0.000 0.284 22 V C -0.336 175.752 176.094 -0.010 0.000 1.014 22 V CA -0.638 61.651 62.300 -0.020 0.000 0.826 22 V CB 1.811 33.625 31.823 -0.016 0.000 1.009 22 V HN 0.490 nan 8.190 nan 0.000 0.431 23 V N 6.251 126.164 119.914 -0.001 0.000 2.448 23 V HA 0.482 4.602 4.120 0.000 0.000 0.295 23 V C 0.658 176.769 176.094 0.028 0.000 1.025 23 V CA -0.210 62.103 62.300 0.022 0.000 0.859 23 V CB 1.773 33.618 31.823 0.037 0.000 0.988 23 V HN 0.866 nan 8.190 nan 0.000 0.431 24 K N 4.075 124.502 120.400 0.045 0.000 2.242 24 K HA 0.280 4.600 4.320 0.000 0.000 0.200 24 K C 0.096 176.730 176.600 0.057 0.000 1.050 24 K CA 0.460 56.772 56.287 0.041 0.000 0.981 24 K CB 0.356 32.878 32.500 0.036 0.000 0.795 24 K HN 0.485 nan 8.250 nan 0.000 0.477 25 K N 1.668 122.136 120.400 0.112 0.000 2.339 25 K HA 0.131 4.452 4.320 0.000 0.000 0.264 25 K C 0.295 176.922 176.600 0.044 0.000 0.986 25 K CA -0.284 56.052 56.287 0.081 0.000 0.866 25 K CB 1.847 34.419 32.500 0.119 0.000 1.103 25 K HN -0.126 nan 8.250 nan 0.000 0.441 26 L N 4.161 125.382 121.223 -0.003 0.000 2.051 26 L HA -0.265 4.076 4.340 0.000 0.000 0.214 26 L C 2.241 179.092 176.870 -0.033 0.000 1.076 26 L CA 2.013 56.845 54.840 -0.013 0.000 0.758 26 L CB -0.334 41.709 42.059 -0.026 0.000 0.890 26 L HN 0.739 nan 8.230 nan 0.000 0.433 27 E N -1.846 118.292 120.200 -0.102 0.000 2.267 27 E HA -0.277 4.073 4.350 0.000 0.000 0.197 27 E C 1.624 178.164 176.600 -0.101 0.000 0.998 27 E CA 1.560 57.878 56.400 -0.137 0.000 0.830 27 E CB -0.833 28.741 29.700 -0.210 0.000 0.751 27 E HN 0.660 nan 8.360 nan 0.000 0.491 28 H N 0.612 119.719 119.070 0.061 0.000 2.535 28 H HA 0.270 4.826 4.556 0.000 0.000 0.273 28 H C 2.100 177.483 175.328 0.093 0.000 0.983 28 H CA 0.799 56.925 56.048 0.129 0.000 1.238 28 H CB 0.015 29.852 29.762 0.126 0.000 1.412 28 H HN 0.338 nan 8.280 nan 0.000 0.562 29 A N 0.878 123.780 122.820 0.137 0.000 1.849 29 A HA -0.177 4.143 4.320 0.000 0.000 0.217 29 A C 2.751 180.350 177.584 0.024 0.000 1.202 29 A CA 2.184 54.261 52.037 0.066 0.000 0.629 29 A CB -1.004 18.009 19.000 0.022 0.000 0.834 29 A HN 0.196 nan 8.150 nan 0.000 0.447 30 V N 1.324 121.230 119.914 -0.014 0.000 2.255 30 V HA -0.171 3.949 4.120 0.000 0.000 0.247 30 V C 0.009 176.039 176.094 -0.108 0.000 1.051 30 V CA 2.479 64.747 62.300 -0.054 0.000 1.018 30 V CB -1.683 30.102 31.823 -0.063 0.000 0.641 30 V HN 0.511 nan 8.190 nan 0.000 0.445 31 P HA -0.225 nan 4.420 nan 0.000 0.218 31 P C 1.912 178.993 177.300 -0.365 0.000 1.149 31 P CA 1.773 64.580 63.100 -0.489 0.000 0.817 31 P CB -0.135 30.978 31.700 -0.978 0.000 0.785 32 M N -0.019 119.568 119.600 -0.021 0.000 2.067 32 M HA -0.139 4.341 4.480 0.000 0.000 0.260 32 M C 2.155 178.487 176.300 0.053 0.000 1.069 32 M CA 2.288 57.691 55.300 0.172 0.000 1.117 32 M CB -0.657 32.052 32.600 0.182 0.000 1.334 32 M HN -0.098 nan 8.290 nan 0.000 0.407 33 A N 0.772 123.596 122.820 0.007 0.000 1.883 33 A HA -0.225 4.095 4.320 0.000 0.000 0.217 33 A C 2.057 179.629 177.584 -0.019 0.000 1.186 33 A CA 2.149 54.182 52.037 -0.008 0.000 0.624 33 A CB -0.702 18.287 19.000 -0.018 0.000 0.822 33 A HN 0.615 nan 8.150 nan 0.000 0.444 34 K N -0.428 119.943 120.400 -0.048 0.000 2.097 34 K HA -0.066 4.254 4.320 0.000 0.000 0.206 34 K C 2.282 178.865 176.600 -0.028 0.000 1.049 34 K CA 1.076 57.331 56.287 -0.052 0.000 0.933 34 K CB -0.314 32.130 32.500 -0.092 0.000 0.717 34 K HN 0.466 nan 8.250 nan 0.000 0.442 35 A N 1.361 124.174 122.820 -0.011 0.000 1.898 35 A HA -0.111 4.210 4.320 0.000 0.000 0.216 35 A C 2.118 179.722 177.584 0.033 0.000 1.181 35 A CA 1.157 53.219 52.037 0.042 0.000 0.620 35 A CB -0.541 18.547 19.000 0.146 0.000 0.819 35 A HN 0.133 nan 8.150 nan 0.000 0.442 36 L N -0.689 120.547 121.223 0.022 0.000 2.027 36 L HA -0.145 4.195 4.340 0.000 0.000 0.206 36 L C 2.538 179.408 176.870 0.000 0.000 1.074 36 L CA 1.013 55.855 54.840 0.003 0.000 0.745 36 L CB -0.617 41.436 42.059 -0.009 0.000 0.898 36 L HN 0.226 nan 8.230 nan 0.000 0.433 37 V N 0.316 120.229 119.914 -0.001 0.000 2.287 37 V HA -0.334 3.786 4.120 0.000 0.000 0.248 37 V C 2.712 178.808 176.094 0.003 0.000 1.053 37 V CA 1.935 64.234 62.300 -0.001 0.000 1.027 37 V CB -0.902 30.918 31.823 -0.005 0.000 0.646 37 V HN 0.511 nan 8.190 nan 0.000 0.447 38 A N 0.066 122.888 122.820 0.004 0.000 2.125 38 A HA -0.024 4.296 4.320 0.000 0.000 0.219 38 A C 2.148 179.741 177.584 0.015 0.000 1.156 38 A CA 1.588 53.631 52.037 0.009 0.000 0.671 38 A CB -0.697 18.310 19.000 0.011 0.000 0.794 38 A HN 0.586 nan 8.150 nan 0.000 0.459 39 G N -2.302 106.508 108.800 0.016 0.000 3.042 39 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 39 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 39 G C 1.043 175.955 174.900 0.020 0.000 1.166 39 G CA 0.444 45.556 45.100 0.020 0.000 0.767 39 G HN 1.564 nan 8.290 nan 0.000 0.546 40 G N -1.293 107.515 108.800 0.014 0.000 2.141 40 G HA2 -0.193 3.767 3.960 0.000 0.000 0.231 40 G HA3 -0.193 3.767 3.960 0.000 0.000 0.231 40 G C -0.044 174.861 174.900 0.009 0.000 0.984 40 G CA 0.081 45.190 45.100 0.014 0.000 0.660 40 G HN 0.767 nan 8.290 nan 0.000 0.525 41 V N 1.036 120.950 119.914 0.000 0.000 2.409 41 V HA 0.637 4.757 4.120 0.000 0.000 0.291 41 V C 0.978 177.067 176.094 -0.009 0.000 1.020 41 V CA -0.000 62.293 62.300 -0.011 0.000 0.848 41 V CB 1.434 33.238 31.823 -0.032 0.000 0.990 41 V HN 0.557 nan 8.190 nan 0.000 0.430 42 R N 3.010 123.507 120.500 -0.005 0.000 2.531 42 R HA 0.328 4.668 4.340 0.000 0.000 0.316 42 R C -0.605 175.710 176.300 0.024 0.000 0.955 42 R CA -0.229 55.874 56.100 0.006 0.000 1.120 42 R CB 0.670 30.974 30.300 0.007 0.000 1.361 42 R HN 0.415 nan 8.270 nan 0.000 0.534 43 V N 3.550 123.471 119.914 0.012 0.000 2.339 43 V HA 0.288 4.409 4.120 0.000 0.000 0.261 43 V C -0.241 175.908 176.094 0.093 0.000 1.058 43 V CA -0.319 62.005 62.300 0.041 0.000 0.897 43 V CB 1.000 32.764 31.823 -0.099 0.000 1.052 43 V HN 0.213 nan 8.190 nan 0.000 0.480 44 L N 4.860 126.188 121.223 0.175 0.000 2.276 44 L HA 0.534 4.874 4.340 0.000 0.000 0.286 44 L C 0.427 177.403 176.870 0.178 0.000 1.024 44 L CA -0.213 54.700 54.840 0.121 0.000 0.826 44 L CB 1.314 43.398 42.059 0.042 0.000 1.211 44 L HN 0.580 nan 8.230 nan 0.000 0.422 45 E N 3.813 124.110 120.200 0.162 0.000 1.963 45 E HA 0.238 4.588 4.350 0.000 0.000 0.274 45 E C -1.027 175.567 176.600 -0.011 0.000 1.061 45 E CA -0.602 55.871 56.400 0.123 0.000 0.847 45 E CB 1.156 30.951 29.700 0.158 0.000 1.083 45 E HN 0.380 nan 8.360 nan 0.000 0.402 46 V N 5.506 125.374 119.914 -0.077 0.000 2.387 46 V HA 0.050 4.170 4.120 0.000 0.000 0.260 46 V C 0.731 176.774 176.094 -0.084 0.000 1.054 46 V CA -0.273 61.981 62.300 -0.077 0.000 0.967 46 V CB 0.466 32.232 31.823 -0.094 0.000 1.036 46 V HN 0.748 nan 8.190 nan 0.000 0.481 47 T N 3.732 118.247 114.554 -0.064 0.000 2.919 47 T HA 0.388 4.738 4.350 0.000 0.000 0.302 47 T C 0.160 174.822 174.700 -0.063 0.000 1.031 47 T CA -0.618 61.441 62.100 -0.069 0.000 1.127 47 T CB 0.616 69.445 68.868 -0.065 0.000 0.952 47 T HN 0.384 nan 8.240 nan 0.000 0.540 48 L N 3.269 124.451 121.223 -0.067 0.000 2.533 48 L HA 0.284 4.625 4.340 0.000 0.000 0.239 48 L C 1.538 178.382 176.870 -0.044 0.000 1.376 48 L CA -0.135 54.671 54.840 -0.057 0.000 1.240 48 L CB -0.616 41.407 42.059 -0.060 0.000 1.487 48 L HN 0.732 nan 8.230 nan 0.000 0.419 49 R N -0.495 119.982 120.500 -0.038 0.000 2.509 49 R HA 0.142 4.482 4.340 0.000 0.000 0.297 49 R C 0.275 176.563 176.300 -0.019 0.000 0.951 49 R CA 0.051 56.135 56.100 -0.027 0.000 1.103 49 R CB 0.989 31.273 30.300 -0.027 0.000 1.283 49 R HN 0.426 nan 8.270 nan 0.000 0.534 50 T N -3.245 111.297 114.554 -0.020 0.000 2.896 50 T HA 0.274 4.624 4.350 0.000 0.000 0.297 50 T C 0.711 175.401 174.700 -0.016 0.000 1.108 50 T CA -0.919 61.172 62.100 -0.014 0.000 1.004 50 T CB 2.494 71.357 68.868 -0.008 0.000 1.159 50 T HN -0.237 nan 8.240 nan 0.000 0.499 51 E N 0.244 120.437 120.200 -0.012 0.000 2.118 51 E HA -0.116 4.234 4.350 0.000 0.000 0.195 51 E C 2.064 178.654 176.600 -0.017 0.000 0.992 51 E CA 1.716 58.107 56.400 -0.014 0.000 0.804 51 E CB -0.346 29.347 29.700 -0.011 0.000 0.741 51 E HN 0.854 nan 8.360 nan 0.000 0.458 52 C N -0.612 118.679 119.300 -0.014 0.000 2.613 52 C HA 0.551 5.011 4.460 0.000 0.000 0.273 52 C C 2.482 177.458 174.990 -0.023 0.000 1.304 52 C CA -0.216 58.791 59.018 -0.017 0.000 1.702 52 C CB -0.634 27.100 27.740 -0.010 0.000 1.792 52 C HN 0.256 nan 8.230 nan 0.000 0.588 53 A N 2.005 124.809 122.820 -0.027 0.000 1.884 53 A HA -0.116 4.204 4.320 0.000 0.000 0.219 53 A C 2.374 179.927 177.584 -0.050 0.000 1.197 53 A CA 2.758 54.772 52.037 -0.039 0.000 0.637 53 A CB -1.028 17.945 19.000 -0.044 0.000 0.827 53 A HN 0.551 nan 8.150 nan 0.000 0.450 54 V N 0.507 120.391 119.914 -0.050 0.000 2.343 54 V HA -0.233 3.887 4.120 0.000 0.000 0.247 54 V C 2.155 178.218 176.094 -0.053 0.000 1.051 54 V CA 2.235 64.500 62.300 -0.058 0.000 1.036 54 V CB -0.856 30.936 31.823 -0.052 0.000 0.654 54 V HN 0.513 nan 8.190 nan 0.000 0.451 55 D N 0.415 120.790 120.400 -0.042 0.000 2.178 55 D HA -0.117 4.524 4.640 0.000 0.000 0.201 55 D C 2.225 178.502 176.300 -0.039 0.000 0.980 55 D CA 1.563 55.540 54.000 -0.038 0.000 0.842 55 D CB -0.198 40.584 40.800 -0.031 0.000 0.948 55 D HN 0.453 nan 8.370 nan 0.000 0.472 56 A N 0.821 123.618 122.820 -0.037 0.000 1.902 56 A HA -0.139 4.182 4.320 0.000 0.000 0.217 56 A C 2.366 179.922 177.584 -0.048 0.000 1.181 56 A CA 0.834 52.851 52.037 -0.033 0.000 0.623 56 A CB -0.648 18.338 19.000 -0.025 0.000 0.818 56 A HN 0.185 nan 8.150 nan 0.000 0.443 57 I N -1.219 119.312 120.570 -0.065 0.000 2.226 57 I HA -0.241 3.930 4.170 0.000 0.000 0.245 57 I C 2.738 178.810 176.117 -0.075 0.000 1.100 57 I CA 1.552 62.800 61.300 -0.087 0.000 1.374 57 I CB -0.325 37.605 38.000 -0.116 0.000 1.057 57 I HN 0.351 nan 8.210 nan 0.000 0.413 58 R N 1.043 121.505 120.500 -0.064 0.000 2.073 58 R HA -0.190 4.150 4.340 0.000 0.000 0.234 58 R C 2.404 178.676 176.300 -0.046 0.000 1.134 58 R CA 1.715 57.782 56.100 -0.054 0.000 0.952 58 R CB -0.263 30.009 30.300 -0.047 0.000 0.850 58 R HN 0.364 nan 8.270 nan 0.000 0.433 59 A N 1.085 123.879 122.820 -0.042 0.000 1.877 59 A HA -0.151 4.169 4.320 0.000 0.000 0.216 59 A C 2.170 179.731 177.584 -0.039 0.000 1.186 59 A CA 1.460 53.474 52.037 -0.038 0.000 0.620 59 A CB -0.551 18.428 19.000 -0.035 0.000 0.822 59 A HN 0.344 nan 8.150 nan 0.000 0.443 60 I N -0.176 120.370 120.570 -0.041 0.000 2.163 60 I HA -0.308 3.862 4.170 0.000 0.000 0.243 60 I C 2.989 179.082 176.117 -0.040 0.000 1.085 60 I CA 1.121 62.398 61.300 -0.039 0.000 1.347 60 I CB -0.424 37.551 38.000 -0.041 0.000 1.044 60 I HN 0.369 nan 8.210 nan 0.000 0.408 61 A N 0.701 123.492 122.820 -0.047 0.000 1.908 61 A HA -0.281 4.039 4.320 0.000 0.000 0.218 61 A C 2.406 179.969 177.584 -0.035 0.000 1.181 61 A CA 2.151 54.161 52.037 -0.044 0.000 0.627 61 A CB -0.519 18.449 19.000 -0.054 0.000 0.818 61 A HN 0.408 nan 8.150 nan 0.000 0.445 62 K N -0.433 119.946 120.400 -0.035 0.000 2.021 62 K HA -0.094 4.227 4.320 0.000 0.000 0.205 62 K C 1.697 178.279 176.600 -0.029 0.000 1.047 62 K CA 1.509 57.778 56.287 -0.031 0.000 0.943 62 K CB -0.132 32.349 32.500 -0.031 0.000 0.725 62 K HN 0.563 nan 8.250 nan 0.000 0.439 63 E N -0.210 119.970 120.200 -0.032 0.000 2.442 63 E HA 0.015 4.365 4.350 0.000 0.000 0.195 63 E C -0.333 176.247 176.600 -0.033 0.000 1.030 63 E CA 0.169 56.549 56.400 -0.033 0.000 0.869 63 E CB 1.051 30.728 29.700 -0.038 0.000 0.857 63 E HN 0.018 nan 8.360 nan 0.000 0.505 64 V N 1.769 121.664 119.914 -0.031 0.000 2.502 64 V HA 0.121 4.241 4.120 0.000 0.000 0.261 64 V C -2.229 173.852 176.094 -0.021 0.000 0.996 64 V CA -0.865 61.418 62.300 -0.028 0.000 1.095 64 V CB 0.980 32.785 31.823 -0.030 0.000 1.325 64 V HN -0.013 nan 8.190 nan 0.000 0.574 65 P HA -0.159 nan 4.420 nan 0.000 0.221 65 P C 1.619 178.913 177.300 -0.009 0.000 1.145 65 P CA 1.049 64.140 63.100 -0.015 0.000 0.795 65 P CB 0.293 31.985 31.700 -0.014 0.000 0.775 66 E N -0.281 119.914 120.200 -0.008 0.000 2.418 66 E HA -0.021 4.330 4.350 0.000 0.000 0.197 66 E C 0.641 177.242 176.600 0.001 0.000 1.026 66 E CA 0.329 56.727 56.400 -0.004 0.000 0.862 66 E CB -0.508 29.189 29.700 -0.005 0.000 0.799 66 E HN 0.080 nan 8.360 nan 0.000 0.518 67 A N 1.386 124.206 122.820 0.001 0.000 2.293 67 A HA 0.558 4.878 4.320 0.000 0.000 0.302 67 A C 0.002 177.601 177.584 0.025 0.000 1.119 67 A CA -0.655 51.388 52.037 0.011 0.000 0.823 67 A CB 0.524 19.527 19.000 0.005 0.000 1.097 67 A HN 0.216 nan 8.150 nan 0.000 0.491 68 I N 2.437 123.041 120.570 0.057 0.000 2.313 68 I HA 0.185 4.356 4.170 0.000 0.000 0.286 68 I C -0.161 176.059 176.117 0.171 0.000 1.091 68 I CA -0.258 61.107 61.300 0.109 0.000 1.216 68 I CB 0.897 38.973 38.000 0.127 0.000 1.434 68 I HN 0.369 nan 8.210 nan 0.000 0.487 69 V N 6.101 126.039 119.914 0.039 0.000 2.607 69 V HA 0.841 4.961 4.120 0.000 0.000 0.289 69 V C 0.453 176.327 176.094 -0.367 0.000 1.053 69 V CA 0.255 62.512 62.300 -0.073 0.000 0.996 69 V CB 1.414 33.182 31.823 -0.092 0.000 0.995 69 V HN 0.783 nan 8.190 nan 0.000 0.476 70 G N 3.876 112.231 108.800 -0.741 0.000 2.827 70 G HA2 0.822 4.782 3.960 0.000 0.000 0.296 70 G HA3 0.822 4.782 3.960 0.000 0.000 0.296 70 G C -1.279 173.147 174.900 -0.791 0.000 1.362 70 G CA -0.256 43.981 45.100 -1.439 0.000 0.809 70 G HN 1.249 nan 8.290 nan 0.000 0.522 71 A N -1.388 121.038 122.820 -0.657 0.000 2.355 71 A HA 0.957 5.277 4.320 0.000 0.000 0.324 71 A C 0.190 177.667 177.584 -0.179 0.000 1.117 71 A CA 0.036 51.888 52.037 -0.309 0.000 0.785 71 A CB 1.673 20.534 19.000 -0.232 0.000 1.254 71 A HN 1.795 nan 8.150 nan 0.000 0.453 72 G N -1.107 107.626 108.800 -0.111 0.000 2.630 72 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 72 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 72 G C -0.050 174.796 174.900 -0.090 0.000 1.285 72 G CA 0.090 45.145 45.100 -0.074 0.000 0.958 72 G HN 1.568 nan 8.290 nan 0.000 0.479 73 T N -1.551 112.942 114.554 -0.102 0.000 4.252 73 T HA -0.219 4.131 4.350 0.000 0.000 0.331 73 T C 0.364 175.020 174.700 -0.073 0.000 0.771 73 T CA 0.691 62.733 62.100 -0.097 0.000 1.939 73 T CB -1.869 66.947 68.868 -0.088 0.000 1.907 73 T HN 0.768 nan 8.240 nan 0.000 0.892 74 V N 1.860 121.732 119.914 -0.070 0.000 2.405 74 V HA 0.227 4.347 4.120 0.000 0.000 0.264 74 V C 1.495 177.562 176.094 -0.045 0.000 1.048 74 V CA -0.006 62.258 62.300 -0.061 0.000 0.966 74 V CB 0.942 32.724 31.823 -0.069 0.000 1.015 74 V HN 0.526 nan 8.190 nan 0.000 0.477 75 L N 4.343 125.545 121.223 -0.036 0.000 2.590 75 L HA 0.306 4.647 4.340 0.000 0.000 0.227 75 L C 0.539 177.398 176.870 -0.018 0.000 1.099 75 L CA 0.127 54.953 54.840 -0.023 0.000 0.872 75 L CB -0.103 41.945 42.059 -0.018 0.000 1.088 75 L HN 0.877 nan 8.230 nan 0.000 0.479 76 N N -3.380 115.307 118.700 -0.022 0.000 3.020 76 N HA 0.287 5.027 4.740 0.000 0.000 0.248 76 N C -2.603 172.895 175.510 -0.020 0.000 1.480 76 N CA -1.491 51.548 53.050 -0.018 0.000 0.874 76 N CB 0.626 39.106 38.487 -0.012 0.000 1.433 76 N HN -0.426 nan 8.380 nan 0.000 0.530 77 P HA -0.181 nan 4.420 nan 0.000 0.215 77 P C 0.841 178.132 177.300 -0.015 0.000 1.157 77 P CA 1.932 65.025 63.100 -0.011 0.000 0.874 77 P CB 0.152 31.850 31.700 -0.003 0.000 0.790 78 Q N -0.436 119.355 119.800 -0.014 0.000 2.030 78 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 78 Q C 2.335 178.320 176.000 -0.026 0.000 0.986 78 Q CA 1.729 57.522 55.803 -0.017 0.000 0.843 78 Q CB -0.983 27.747 28.738 -0.015 0.000 0.904 78 Q HN 0.413 nan 8.270 nan 0.000 0.420 79 Q N -0.301 119.481 119.800 -0.030 0.000 2.124 79 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 79 Q C 2.087 178.056 176.000 -0.052 0.000 0.977 79 Q CA 0.978 56.756 55.803 -0.041 0.000 0.850 79 Q CB -0.225 28.487 28.738 -0.043 0.000 0.901 79 Q HN 0.277 nan 8.270 nan 0.000 0.429 80 L N 0.816 122.010 121.223 -0.048 0.000 2.046 80 L HA -0.137 4.203 4.340 0.000 0.000 0.208 80 L C 2.171 179.008 176.870 -0.055 0.000 1.077 80 L CA 2.115 56.920 54.840 -0.058 0.000 0.747 80 L CB -0.760 41.273 42.059 -0.044 0.000 0.896 80 L HN 0.111 nan 8.230 nan 0.000 0.432 81 A N -1.017 121.781 122.820 -0.038 0.000 1.930 81 A HA -0.241 4.079 4.320 0.000 0.000 0.217 81 A C 2.332 179.891 177.584 -0.041 0.000 1.175 81 A CA 1.661 53.679 52.037 -0.032 0.000 0.627 81 A CB -0.682 18.306 19.000 -0.019 0.000 0.815 81 A HN 0.624 nan 8.150 nan 0.000 0.443 82 E N 0.142 120.316 120.200 -0.044 0.000 2.072 82 E HA -0.150 4.200 4.350 0.000 0.000 0.191 82 E C 1.972 178.534 176.600 -0.063 0.000 0.985 82 E CA 1.862 58.234 56.400 -0.047 0.000 0.801 82 E CB -0.167 29.506 29.700 -0.044 0.000 0.750 82 E HN 0.534 nan 8.360 nan 0.000 0.452 83 V N -1.566 118.301 119.914 -0.079 0.000 2.667 83 V HA -0.098 4.022 4.120 0.000 0.000 0.252 83 V C 2.128 178.155 176.094 -0.112 0.000 1.065 83 V CA 1.782 64.019 62.300 -0.106 0.000 1.083 83 V CB -0.731 31.011 31.823 -0.135 0.000 0.692 83 V HN 0.120 nan 8.190 nan 0.000 0.468 84 T N 0.314 114.810 114.554 -0.097 0.000 2.777 84 T HA -0.150 4.201 4.350 0.000 0.000 0.266 84 T C 1.918 176.576 174.700 -0.070 0.000 1.040 84 T CA 1.832 63.877 62.100 -0.090 0.000 1.141 84 T CB -0.355 68.471 68.868 -0.070 0.000 0.868 84 T HN 0.604 nan 8.240 nan 0.000 0.444 85 E N 1.569 121.735 120.200 -0.056 0.000 2.106 85 E HA -0.038 4.312 4.350 0.000 0.000 0.192 85 E C 2.187 178.757 176.600 -0.050 0.000 0.984 85 E CA 1.097 57.470 56.400 -0.045 0.000 0.806 85 E CB -0.272 29.406 29.700 -0.036 0.000 0.750 85 E HN 0.460 nan 8.360 nan 0.000 0.458 86 A N -0.344 122.439 122.820 -0.061 0.000 2.209 86 A HA 0.183 4.503 4.320 0.000 0.000 0.212 86 A C 1.633 179.174 177.584 -0.072 0.000 1.158 86 A CA 1.325 53.323 52.037 -0.064 0.000 0.742 86 A CB -0.279 18.678 19.000 -0.071 0.000 0.790 86 A HN 0.414 nan 8.150 nan 0.000 0.472 87 G N -2.512 106.241 108.800 -0.080 0.000 2.168 87 G HA2 0.184 4.145 3.960 0.000 0.000 0.197 87 G HA3 0.184 4.145 3.960 0.000 0.000 0.197 87 G C 0.323 175.153 174.900 -0.117 0.000 0.997 87 G CA 0.037 45.087 45.100 -0.083 0.000 0.658 87 G HN 1.489 nan 8.290 nan 0.000 0.513 88 A N 0.050 122.776 122.820 -0.157 0.000 2.477 88 A HA 0.584 4.904 4.320 0.000 0.000 0.246 88 A C 1.154 178.607 177.584 -0.218 0.000 1.078 88 A CA 1.049 52.938 52.037 -0.247 0.000 0.770 88 A CB 0.257 19.081 19.000 -0.294 0.000 1.011 88 A HN 0.513 nan 8.150 nan 0.000 0.494 89 Q N 0.403 120.062 119.800 -0.234 0.000 2.392 89 Q HA 0.272 4.612 4.340 0.000 0.000 0.203 89 Q C -0.736 175.262 176.000 -0.004 0.000 0.917 89 Q CA 0.447 56.202 55.803 -0.081 0.000 0.939 89 Q CB 0.143 28.901 28.738 0.032 0.000 1.063 89 Q HN 0.832 nan 8.270 nan 0.000 0.516 90 F N -2.865 116.987 119.950 -0.163 0.000 2.741 90 F HA 0.757 5.284 4.527 0.000 0.000 0.311 90 F C -2.004 173.680 175.800 -0.193 0.000 1.149 90 F CA -1.722 56.147 58.000 -0.218 0.000 0.930 90 F CB 0.628 39.513 39.000 -0.192 0.000 1.312 90 F HN -0.284 nan 8.300 nan 0.000 0.450 91 A N 1.995 124.819 122.820 0.007 0.000 2.414 91 A HA 0.881 5.202 4.320 0.000 0.000 0.306 91 A C -1.565 176.054 177.584 0.058 0.000 1.054 91 A CA -0.786 51.214 52.037 -0.063 0.000 0.724 91 A CB 1.332 20.251 19.000 -0.134 0.000 1.267 91 A HN 0.815 nan 8.150 nan 0.000 0.418 92 I N 1.718 122.314 120.570 0.042 0.000 2.545 92 I HA 0.516 4.686 4.170 0.000 0.000 0.292 92 I C 0.118 176.217 176.117 -0.029 0.000 1.040 92 I CA -0.469 60.850 61.300 0.033 0.000 1.068 92 I CB 2.566 40.611 38.000 0.075 0.000 1.251 92 I HN 0.771 nan 8.210 nan 0.000 0.424 93 S N 4.129 119.811 115.700 -0.030 0.000 2.568 93 S HA 0.565 5.035 4.470 0.000 0.000 0.293 93 S C -2.483 172.080 174.600 -0.062 0.000 1.089 93 S CA -1.471 56.702 58.200 -0.046 0.000 0.945 93 S CB 2.278 65.468 63.200 -0.016 0.000 1.077 93 S HN 0.284 nan 8.310 nan 0.000 0.485 94 P HA 0.186 nan 4.420 nan 0.000 0.218 94 P C 0.687 178.038 177.300 0.085 0.000 1.149 94 P CA 1.387 64.398 63.100 -0.148 0.000 0.817 94 P CB -0.104 31.516 31.700 -0.133 0.000 0.785 95 G N -1.868 106.978 108.800 0.077 0.000 2.782 95 G HA2 0.592 4.552 3.960 0.000 0.000 0.304 95 G HA3 0.592 4.552 3.960 0.000 0.000 0.304 95 G C -2.063 172.888 174.900 0.085 0.000 1.315 95 G CA -0.563 44.604 45.100 0.113 0.000 0.791 95 G HN 0.076 nan 8.290 nan 0.000 0.519 96 L N -1.510 119.765 121.223 0.086 0.000 2.371 96 L HA 0.971 5.312 4.340 0.000 0.000 0.262 96 L C 0.017 176.908 176.870 0.036 0.000 1.006 96 L CA -0.961 53.916 54.840 0.061 0.000 0.818 96 L CB 1.527 43.644 42.059 0.096 0.000 1.354 96 L HN 0.904 nan 8.230 nan 0.000 0.415 97 T N -3.527 111.028 114.554 0.003 0.000 2.896 97 T HA 0.488 4.839 4.350 0.000 0.000 0.297 97 T C 0.436 175.103 174.700 -0.055 0.000 1.108 97 T CA -0.561 61.536 62.100 -0.006 0.000 1.004 97 T CB 1.852 70.719 68.868 -0.002 0.000 1.159 97 T HN 0.724 nan 8.240 nan 0.000 0.499 98 E N 0.557 120.733 120.200 -0.040 0.000 2.110 98 E HA -0.059 4.291 4.350 0.000 0.000 0.193 98 E C -0.919 175.607 176.600 -0.124 0.000 0.988 98 E CA 1.312 57.657 56.400 -0.092 0.000 0.804 98 E CB -0.995 28.729 29.700 0.040 0.000 0.745 98 E HN 0.538 nan 8.360 nan 0.000 0.458 99 P HA -0.145 nan 4.420 nan 0.000 0.216 99 P C 1.498 178.765 177.300 -0.054 0.000 1.153 99 P CA 0.747 63.828 63.100 -0.032 0.000 0.848 99 P CB 0.036 31.731 31.700 -0.007 0.000 0.787 100 L N -0.987 120.199 121.223 -0.061 0.000 2.046 100 L HA -0.115 4.225 4.340 0.000 0.000 0.208 100 L C 2.090 178.911 176.870 -0.082 0.000 1.077 100 L CA 1.769 56.577 54.840 -0.052 0.000 0.747 100 L CB -1.361 40.677 42.059 -0.036 0.000 0.896 100 L HN -0.119 nan 8.230 nan 0.000 0.432 101 L N -0.519 120.591 121.223 -0.190 0.000 2.027 101 L HA -0.222 4.119 4.340 0.000 0.000 0.206 101 L C 2.638 179.334 176.870 -0.291 0.000 1.074 101 L CA 1.765 56.416 54.840 -0.314 0.000 0.745 101 L CB -0.574 41.059 42.059 -0.711 0.000 0.898 101 L HN 0.297 nan 8.230 nan 0.000 0.433 102 K N 0.372 120.588 120.400 -0.307 0.000 2.057 102 K HA -0.188 4.132 4.320 0.000 0.000 0.207 102 K C 2.094 178.732 176.600 0.065 0.000 1.049 102 K CA 1.462 57.754 56.287 0.008 0.000 0.931 102 K CB -0.138 32.423 32.500 0.102 0.000 0.714 102 K HN 0.249 nan 8.250 nan 0.000 0.440 103 A N 0.776 123.613 122.820 0.028 0.000 1.930 103 A HA -0.048 4.272 4.320 0.000 0.000 0.217 103 A C 2.324 179.963 177.584 0.092 0.000 1.175 103 A CA 1.736 53.804 52.037 0.051 0.000 0.627 103 A CB -0.822 18.191 19.000 0.022 0.000 0.815 103 A HN 0.495 nan 8.150 nan 0.000 0.443 104 A N -0.129 122.754 122.820 0.105 0.000 1.898 104 A HA -0.092 4.228 4.320 0.000 0.000 0.216 104 A C 2.444 180.295 177.584 0.446 0.000 1.181 104 A CA 2.459 54.619 52.037 0.204 0.000 0.620 104 A CB -1.412 17.697 19.000 0.183 0.000 0.819 104 A HN 0.765 nan 8.150 nan 0.000 0.442 105 T N -2.505 112.247 114.554 0.330 0.000 2.867 105 T HA -0.103 4.247 4.350 0.000 0.000 0.268 105 T C 1.478 176.279 174.700 0.168 0.000 1.057 105 T CA 1.473 63.703 62.100 0.216 0.000 1.136 105 T CB -0.217 68.729 68.868 0.129 0.000 0.874 105 T HN 0.386 nan 8.240 nan 0.000 0.466 106 E N 1.611 121.912 120.200 0.169 0.000 2.216 106 E HA 0.198 4.548 4.350 0.000 0.000 0.192 106 E C 1.566 178.258 176.600 0.153 0.000 0.988 106 E CA 0.474 56.947 56.400 0.122 0.000 0.834 106 E CB -0.711 29.044 29.700 0.092 0.000 0.772 106 E HN 0.689 nan 8.360 nan 0.000 0.479 107 G N 0.515 109.438 108.800 0.204 0.000 2.631 107 G HA2 0.115 4.075 3.960 0.000 0.000 0.271 107 G HA3 0.115 4.075 3.960 0.000 0.000 0.271 107 G C 0.945 175.993 174.900 0.247 0.000 1.302 107 G CA 0.573 45.777 45.100 0.173 0.000 1.002 107 G HN 0.204 nan 8.290 nan 0.000 0.519 108 T N -2.588 112.041 114.554 0.124 0.000 3.022 108 T HA 0.264 4.614 4.350 0.000 0.000 0.250 108 T C 0.969 175.661 174.700 -0.013 0.000 1.060 108 T CA 0.367 62.538 62.100 0.119 0.000 1.013 108 T CB -0.437 68.465 68.868 0.056 0.000 0.982 108 T HN 0.617 nan 8.240 nan 0.000 0.508 109 I N -0.833 119.599 120.570 -0.230 0.000 2.740 109 I HA 0.675 4.846 4.170 0.000 0.000 0.303 109 I C -3.000 172.477 176.117 -1.066 0.000 1.044 109 I CA -3.392 57.645 61.300 -0.438 0.000 1.064 109 I CB 2.144 39.987 38.000 -0.262 0.000 1.249 109 I HN -0.303 nan 8.210 nan 0.000 0.433 110 P HA 0.143 nan 4.420 nan 0.000 0.271 110 P C -1.048 175.711 177.300 -0.901 0.000 1.216 110 P CA -0.156 61.966 63.100 -1.631 0.000 0.771 110 P CB 1.616 32.894 31.700 -0.704 0.000 0.864 111 L N 4.619 125.315 121.223 -0.878 0.000 2.313 111 L HA 0.492 4.833 4.340 0.000 0.000 0.283 111 L C -0.786 175.982 176.870 -0.170 0.000 1.013 111 L CA -0.526 54.135 54.840 -0.299 0.000 0.816 111 L CB 0.984 42.970 42.059 -0.122 0.000 1.236 111 L HN 0.154 nan 8.230 nan 0.000 0.419 112 I N 8.020 128.525 120.570 -0.108 0.000 2.460 112 I HA 0.408 4.579 4.170 0.000 0.000 0.277 112 I C -2.197 173.907 176.117 -0.022 0.000 1.057 112 I CA -1.472 59.765 61.300 -0.105 0.000 1.179 112 I CB 1.115 39.054 38.000 -0.102 0.000 1.329 112 I HN 0.504 nan 8.210 nan 0.000 0.478 113 P HA 0.277 nan 4.420 nan 0.000 0.281 113 P C 0.085 177.529 177.300 0.239 0.000 1.249 113 P CA -0.277 62.890 63.100 0.112 0.000 0.810 113 P CB 1.451 33.230 31.700 0.132 0.000 1.008 114 G N 1.914 110.836 108.800 0.203 0.000 2.420 114 G HA2 0.562 4.522 3.960 0.000 0.000 0.284 114 G HA3 0.562 4.522 3.960 0.000 0.000 0.284 114 G C -0.344 174.725 174.900 0.281 0.000 1.177 114 G CA -0.499 44.764 45.100 0.271 0.000 0.841 114 G HN 0.594 nan 8.290 nan 0.000 0.527 115 I N -1.908 118.848 120.570 0.311 0.000 2.969 115 I HA 0.710 4.880 4.170 0.000 0.000 0.307 115 I C 0.206 176.455 176.117 0.220 0.000 1.149 115 I CA -0.816 60.616 61.300 0.220 0.000 1.008 115 I CB 2.170 40.250 38.000 0.134 0.000 1.232 115 I HN 0.229 nan 8.210 nan 0.000 0.435 116 S N 0.151 115.933 115.700 0.137 0.000 2.631 116 S HA 0.231 4.702 4.470 0.000 0.000 0.246 116 S C 0.538 175.232 174.600 0.156 0.000 1.068 116 S CA 0.544 58.809 58.200 0.108 0.000 0.995 116 S CB 0.329 63.518 63.200 -0.019 0.000 0.944 116 S HN 0.966 nan 8.310 nan 0.000 0.529 117 T N -0.749 113.861 114.554 0.093 0.000 2.916 117 T HA 0.526 4.876 4.350 0.000 0.000 0.292 117 T C 1.287 175.993 174.700 0.011 0.000 1.064 117 T CA -0.198 61.939 62.100 0.062 0.000 1.011 117 T CB 1.457 70.354 68.868 0.048 0.000 1.152 117 T HN 0.022 nan 8.240 nan 0.000 0.510 118 V N -0.515 119.409 119.914 0.018 0.000 2.626 118 V HA -0.023 4.097 4.120 0.000 0.000 0.252 118 V C 2.282 178.365 176.094 -0.019 0.000 1.067 118 V CA 1.776 64.063 62.300 -0.021 0.000 1.081 118 V CB -1.516 30.413 31.823 0.177 0.000 0.686 118 V HN 0.835 nan 8.190 nan 0.000 0.468 119 S N 0.537 116.254 115.700 0.029 0.000 2.368 119 S HA -0.147 4.323 4.470 0.000 0.000 0.224 119 S C 1.891 176.497 174.600 0.011 0.000 1.029 119 S CA 1.864 60.087 58.200 0.038 0.000 0.988 119 S CB -0.310 62.919 63.200 0.048 0.000 0.838 119 S HN 0.791 nan 8.310 nan 0.000 0.462 120 E N 0.700 120.898 120.200 -0.002 0.000 2.106 120 E HA -0.099 4.251 4.350 0.000 0.000 0.192 120 E C 2.040 178.593 176.600 -0.078 0.000 0.984 120 E CA 0.696 57.097 56.400 0.002 0.000 0.806 120 E CB -0.199 29.519 29.700 0.030 0.000 0.750 120 E HN 0.245 nan 8.360 nan 0.000 0.458 121 L N 0.600 121.692 121.223 -0.218 0.000 2.017 121 L HA -0.161 4.179 4.340 0.000 0.000 0.208 121 L C 2.092 178.739 176.870 -0.371 0.000 1.073 121 L CA 1.772 56.291 54.840 -0.534 0.000 0.745 121 L CB -0.296 41.352 42.059 -0.685 0.000 0.894 121 L HN 0.140 nan 8.230 nan 0.000 0.432 122 M N -1.473 118.016 119.600 -0.184 0.000 2.159 122 M HA -0.191 4.289 4.480 0.000 0.000 0.263 122 M C 2.077 178.419 176.300 0.071 0.000 1.063 122 M CA 1.537 56.835 55.300 -0.004 0.000 1.110 122 M CB -0.422 32.235 32.600 0.095 0.000 1.374 122 M HN 0.396 nan 8.290 nan 0.000 0.411 123 L N 0.394 121.666 121.223 0.080 0.000 2.017 123 L HA -0.034 4.306 4.340 0.000 0.000 0.208 123 L C 2.312 179.341 176.870 0.265 0.000 1.073 123 L CA 2.211 57.151 54.840 0.166 0.000 0.745 123 L CB -1.326 40.816 42.059 0.139 0.000 0.894 123 L HN 0.250 nan 8.230 nan 0.000 0.432 124 G N -0.727 108.220 108.800 0.245 0.000 2.440 124 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 124 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 124 G C 1.562 176.723 174.900 0.436 0.000 1.154 124 G CA 1.119 46.477 45.100 0.430 0.000 0.767 124 G HN 0.438 nan 8.290 nan 0.000 0.552 125 M N 0.481 120.274 119.600 0.321 0.000 2.213 125 M HA -0.021 4.460 4.480 0.000 0.000 0.263 125 M C 1.941 178.345 176.300 0.173 0.000 1.062 125 M CA 1.085 56.536 55.300 0.252 0.000 1.105 125 M CB -0.194 32.505 32.600 0.164 0.000 1.385 125 M HN 0.045 nan 8.290 nan 0.000 0.417 126 D N -0.203 120.296 120.400 0.165 0.000 2.182 126 D HA -0.159 4.481 4.640 0.000 0.000 0.201 126 D C 1.176 177.439 176.300 -0.063 0.000 0.986 126 D CA 1.464 55.492 54.000 0.045 0.000 0.847 126 D CB -0.213 40.607 40.800 0.034 0.000 0.942 126 D HN 0.414 nan 8.370 nan 0.000 0.467 127 Y N -0.561 119.772 120.300 0.054 0.000 2.471 127 Y HA 0.289 4.840 4.550 0.000 0.000 0.286 127 Y C 1.813 177.693 175.900 -0.034 0.000 1.188 127 Y CA 0.373 58.484 58.100 0.018 0.000 1.286 127 Y CB 0.412 38.897 38.460 0.041 0.000 1.072 127 Y HN 0.033 nan 8.280 nan 0.000 0.517 128 G N -0.264 108.581 108.800 0.074 0.000 2.157 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 128 G C -0.179 174.710 174.900 -0.018 0.000 0.979 128 G CA -0.280 44.817 45.100 -0.006 0.000 0.650 128 G HN 0.115 nan 8.290 nan 0.000 0.529 129 L N -0.189 121.068 121.223 0.056 0.000 2.417 129 L HA 0.603 4.943 4.340 0.000 0.000 0.268 129 L C 1.412 178.281 176.870 -0.001 0.000 1.158 129 L CA 0.723 55.532 54.840 -0.052 0.000 0.819 129 L CB 1.286 43.238 42.059 -0.178 0.000 1.112 129 L HN 0.183 nan 8.230 nan 0.000 0.458 130 K N 0.439 120.753 120.400 -0.143 0.000 2.491 130 K HA 0.218 4.539 4.320 0.000 0.000 0.211 130 K C -0.440 176.085 176.600 -0.125 0.000 1.210 130 K CA -0.061 56.229 56.287 0.005 0.000 1.003 130 K CB 0.942 33.444 32.500 0.003 0.000 1.009 130 K HN 0.450 nan 8.250 nan 0.000 0.577 131 E N 0.328 120.261 120.200 -0.444 0.000 2.187 131 E HA 0.467 4.817 4.350 0.000 0.000 0.268 131 E C -1.157 175.004 176.600 -0.731 0.000 0.896 131 E CA -0.388 55.780 56.400 -0.387 0.000 0.766 131 E CB 1.105 30.678 29.700 -0.211 0.000 1.142 131 E HN -0.110 nan 8.360 nan 0.000 0.408 132 F N 0.460 120.316 119.950 -0.156 0.000 2.650 132 F HA 0.486 5.013 4.527 0.001 0.000 0.320 132 F C 0.048 175.955 175.800 0.179 0.000 1.091 132 F CA -1.148 56.861 58.000 0.016 0.000 0.962 132 F CB 1.431 40.460 39.000 0.048 0.000 1.363 132 F HN 0.108 nan 8.300 nan 0.000 0.482 133 K N 0.785 121.446 120.400 0.435 0.000 2.123 133 K HA 0.537 4.857 4.320 0.000 0.000 0.259 133 K C -1.856 175.071 176.600 0.545 0.000 0.960 133 K CA -0.419 56.097 56.287 0.382 0.000 0.872 133 K CB 1.211 33.842 32.500 0.218 0.000 1.079 133 K HN 0.551 nan 8.250 nan 0.000 0.440 134 F N 5.909 126.041 119.950 0.303 0.000 2.366 134 F HA 0.430 4.958 4.527 0.000 0.000 0.366 134 F C -1.964 173.963 175.800 0.212 0.000 1.096 134 F CA -1.205 56.915 58.000 0.201 0.000 1.060 134 F CB 0.382 39.408 39.000 0.042 0.000 1.282 134 F HN 0.488 nan 8.300 nan 0.000 0.450 135 F N 8.676 128.477 119.950 -0.250 0.000 2.569 135 F HA 0.687 5.215 4.527 0.001 0.000 0.312 135 F C -2.811 172.818 175.800 -0.284 0.000 1.109 135 F CA -2.457 55.389 58.000 -0.256 0.000 0.919 135 F CB 2.230 41.183 39.000 -0.078 0.000 1.211 135 F HN 0.231 nan 8.300 nan 0.000 0.446 136 P HA 0.251 nan 4.420 nan 0.000 0.292 136 P C -0.173 176.727 177.300 -0.666 0.000 1.326 136 P CA 0.012 62.375 63.100 -1.228 0.000 0.787 136 P CB 1.446 32.421 31.700 -1.207 0.000 0.903 137 A N 5.228 127.775 122.820 -0.454 0.000 1.859 137 A HA -0.248 4.072 4.320 0.000 0.000 0.218 137 A C 2.103 179.658 177.584 -0.047 0.000 1.209 137 A CA 1.650 53.509 52.037 -0.298 0.000 0.639 137 A CB -1.075 17.904 19.000 -0.036 0.000 0.835 137 A HN 0.478 nan 8.150 nan 0.000 0.450 138 E N -0.536 119.668 120.200 0.007 0.000 2.031 138 E HA -0.131 4.220 4.350 0.000 0.000 0.193 138 E C 2.415 179.001 176.600 -0.022 0.000 0.994 138 E CA 1.308 57.749 56.400 0.069 0.000 0.800 138 E CB -0.739 28.998 29.700 0.062 0.000 0.752 138 E HN 0.570 nan 8.360 nan 0.000 0.447 139 A N 1.703 124.454 122.820 -0.114 0.000 2.024 139 A HA -0.187 4.133 4.320 0.000 0.000 0.220 139 A C 1.762 179.267 177.584 -0.132 0.000 1.164 139 A CA 1.421 53.380 52.037 -0.130 0.000 0.643 139 A CB -0.432 18.453 19.000 -0.191 0.000 0.806 139 A HN 0.119 nan 8.150 nan 0.000 0.451 140 N N -1.106 117.481 118.700 -0.188 0.000 2.467 140 N HA 0.154 4.895 4.740 0.000 0.000 0.184 140 N C 1.075 176.600 175.510 0.025 0.000 1.106 140 N CA 1.162 54.123 53.050 -0.149 0.000 0.892 140 N CB 0.418 38.666 38.487 -0.398 0.000 0.969 140 N HN 0.663 nan 8.380 nan 0.000 0.454 141 G N -1.522 107.307 108.800 0.048 0.000 2.183 141 G HA2 -0.009 3.952 3.960 0.000 0.000 0.168 141 G HA3 -0.009 3.952 3.960 0.000 0.000 0.168 141 G C 0.623 175.595 174.900 0.120 0.000 1.008 141 G CA 0.169 45.317 45.100 0.080 0.000 0.677 141 G HN 0.645 nan 8.290 nan 0.000 0.498 142 G N -0.875 108.047 108.800 0.203 0.000 2.574 142 G HA2 -0.133 3.828 3.960 0.000 0.000 0.282 142 G HA3 -0.133 3.828 3.960 0.000 0.000 0.282 142 G C 1.277 176.253 174.900 0.126 0.000 1.257 142 G CA 1.342 46.588 45.100 0.243 0.000 0.956 142 G HN 1.263 nan 8.290 nan 0.000 0.560 143 V N 0.466 120.254 119.914 -0.210 0.000 2.324 143 V HA -0.209 3.911 4.120 0.000 0.000 0.250 143 V C 2.885 178.880 176.094 -0.164 0.000 1.060 143 V CA 3.139 65.240 62.300 -0.332 0.000 1.042 143 V CB -0.701 30.866 31.823 -0.427 0.000 0.650 143 V HN 0.748 nan 8.190 nan 0.000 0.450 144 K N 0.702 121.042 120.400 -0.101 0.000 2.057 144 K HA -0.092 4.229 4.320 0.000 0.000 0.207 144 K C 2.108 178.675 176.600 -0.055 0.000 1.049 144 K CA 1.711 57.957 56.287 -0.068 0.000 0.931 144 K CB -0.779 31.698 32.500 -0.040 0.000 0.714 144 K HN 0.418 nan 8.250 nan 0.000 0.440 145 A N 0.314 123.128 122.820 -0.010 0.000 1.902 145 A HA -0.113 4.207 4.320 0.000 0.000 0.217 145 A C 2.075 179.576 177.584 -0.138 0.000 1.181 145 A CA 1.536 53.583 52.037 0.018 0.000 0.623 145 A CB -0.675 18.431 19.000 0.178 0.000 0.818 145 A HN 0.336 nan 8.150 nan 0.000 0.443 146 L N -0.052 120.983 121.223 -0.312 0.000 2.093 146 L HA -0.159 4.182 4.340 0.000 0.000 0.208 146 L C 2.423 179.044 176.870 -0.414 0.000 1.085 146 L CA 2.104 56.509 54.840 -0.724 0.000 0.755 146 L CB -0.730 40.839 42.059 -0.818 0.000 0.904 146 L HN 0.504 nan 8.230 nan 0.000 0.435 147 Q N -0.849 118.815 119.800 -0.226 0.000 2.119 147 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 147 Q C 2.232 178.184 176.000 -0.080 0.000 0.972 147 Q CA 1.499 57.227 55.803 -0.125 0.000 0.847 147 Q CB -0.308 28.377 28.738 -0.088 0.000 0.903 147 Q HN 0.673 nan 8.270 nan 0.000 0.433 148 A N 0.813 123.587 122.820 -0.078 0.000 1.873 148 A HA -0.161 4.160 4.320 0.000 0.000 0.215 148 A C 1.975 179.556 177.584 -0.005 0.000 1.186 148 A CA 1.111 53.130 52.037 -0.030 0.000 0.616 148 A CB -0.449 18.540 19.000 -0.020 0.000 0.823 148 A HN 0.223 nan 8.150 nan 0.000 0.442 149 I N 0.205 120.740 120.570 -0.057 0.000 2.335 149 I HA -0.222 3.948 4.170 0.000 0.000 0.251 149 I C 2.664 178.838 176.117 0.095 0.000 1.129 149 I CA 1.355 62.643 61.300 -0.020 0.000 1.402 149 I CB -0.381 37.507 38.000 -0.188 0.000 1.069 149 I HN 0.320 nan 8.210 nan 0.000 0.424 150 A N -0.157 122.677 122.820 0.022 0.000 2.123 150 A HA 0.177 4.498 4.320 0.000 0.000 0.214 150 A C 2.441 180.149 177.584 0.207 0.000 1.152 150 A CA 0.885 53.036 52.037 0.189 0.000 0.728 150 A CB -1.215 17.858 19.000 0.123 0.000 0.814 150 A HN 0.406 nan 8.150 nan 0.000 0.464 151 G N 1.656 110.523 108.800 0.112 0.000 2.631 151 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 151 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 151 G C 0.130 175.047 174.900 0.028 0.000 1.214 151 G CA 1.433 46.568 45.100 0.058 0.000 0.785 151 G HN 0.577 nan 8.290 nan 0.000 0.596 152 P HA 0.134 nan 4.420 nan 0.000 0.245 152 P C -0.517 176.514 177.300 -0.448 0.000 1.212 152 P CA 0.263 63.198 63.100 -0.274 0.000 0.774 152 P CB 0.047 31.496 31.700 -0.419 0.000 0.999 153 F N 0.993 120.965 119.950 0.036 0.000 2.363 153 F HA 0.219 4.746 4.527 0.000 0.000 0.366 153 F C 1.669 177.502 175.800 0.055 0.000 1.083 153 F CA -0.628 57.399 58.000 0.045 0.000 1.176 153 F CB 0.829 39.864 39.000 0.058 0.000 1.432 153 F HN -0.183 nan 8.300 nan 0.000 0.482 154 S N 0.169 115.959 115.700 0.149 0.000 2.489 154 S HA -0.085 4.386 4.470 0.000 0.000 0.228 154 S C 1.439 176.104 174.600 0.108 0.000 0.995 154 S CA 0.551 58.818 58.200 0.112 0.000 0.934 154 S CB -0.000 63.234 63.200 0.058 0.000 0.771 154 S HN 0.562 nan 8.310 nan 0.000 0.522 155 Q N 1.170 121.042 119.800 0.120 0.000 2.402 155 Q HA 0.212 4.552 4.340 0.000 0.000 0.206 155 Q C 0.884 176.927 176.000 0.072 0.000 0.919 155 Q CA 0.354 56.209 55.803 0.088 0.000 0.923 155 Q CB 0.489 29.277 28.738 0.084 0.000 1.048 155 Q HN 0.719 nan 8.270 nan 0.000 0.515 156 V N -0.261 119.701 119.914 0.080 0.000 2.686 156 V HA 0.521 4.642 4.120 0.000 0.000 0.295 156 V C 0.003 176.010 176.094 -0.144 0.000 1.057 156 V CA -0.831 61.448 62.300 -0.034 0.000 1.012 156 V CB 1.475 33.228 31.823 -0.116 0.000 1.006 156 V HN -0.028 nan 8.190 nan 0.000 0.477 157 R N 2.386 122.729 120.500 -0.261 0.000 2.803 157 R HA 0.707 5.047 4.340 0.000 0.000 0.276 157 R C -1.386 174.664 176.300 -0.417 0.000 0.978 157 R CA -0.462 55.519 56.100 -0.197 0.000 0.939 157 R CB 2.017 32.289 30.300 -0.046 0.000 1.179 157 R HN 0.794 nan 8.270 nan 0.000 0.472 158 F N -0.840 119.184 119.950 0.124 0.000 2.611 158 F HA 0.469 4.996 4.527 0.001 0.000 0.324 158 F C 0.091 175.966 175.800 0.124 0.000 1.061 158 F CA -0.913 57.177 58.000 0.150 0.000 0.954 158 F CB 1.665 40.746 39.000 0.135 0.000 1.301 158 F HN 0.334 nan 8.300 nan 0.000 0.482 159 C N 3.762 123.287 119.300 0.375 0.000 2.814 159 C HA 0.555 5.015 4.460 0.000 0.000 0.269 159 C C -2.826 172.317 174.990 0.256 0.000 1.090 159 C CA -2.355 56.799 59.018 0.227 0.000 1.492 159 C CB -0.715 27.097 27.740 0.120 0.000 1.825 159 C HN 0.409 nan 8.230 nan 0.000 0.442 160 P HA 0.318 nan 4.420 nan 0.000 0.268 160 P C -0.454 176.869 177.300 0.038 0.000 1.204 160 P CA 0.829 64.026 63.100 0.162 0.000 0.768 160 P CB 0.804 32.470 31.700 -0.058 0.000 0.842 161 T N 1.369 115.977 114.554 0.090 0.000 2.982 161 T HA 0.676 5.027 4.350 0.000 0.000 0.321 161 T C -0.531 174.301 174.700 0.220 0.000 1.229 161 T CA -0.339 61.838 62.100 0.128 0.000 1.044 161 T CB 1.835 70.793 68.868 0.150 0.000 1.184 161 T HN 0.610 nan 8.240 nan 0.000 0.477 162 G N 0.553 109.462 108.800 0.181 0.000 2.992 162 G HA2 0.428 4.389 3.960 0.000 0.000 0.677 162 G HA3 0.428 4.389 3.960 0.000 0.000 0.677 162 G C 0.667 175.588 174.900 0.036 0.000 1.191 162 G CA 0.134 45.320 45.100 0.143 0.000 1.178 162 G HN 1.834 nan 8.290 nan 0.000 0.506 163 G N 0.148 108.989 108.800 0.070 0.000 2.136 163 G HA2 -0.120 3.840 3.960 0.000 0.000 0.242 163 G HA3 -0.120 3.840 3.960 0.000 0.000 0.242 163 G C 0.397 175.341 174.900 0.073 0.000 0.989 163 G CA 0.393 45.527 45.100 0.057 0.000 0.682 163 G HN 1.493 nan 8.290 nan 0.000 0.522 164 I N 1.547 122.172 120.570 0.091 0.000 2.396 164 I HA 0.623 4.793 4.170 0.000 0.000 0.292 164 I C 0.854 177.031 176.117 0.100 0.000 0.999 164 I CA 0.067 61.434 61.300 0.112 0.000 1.310 164 I CB 1.008 39.080 38.000 0.121 0.000 1.404 164 I HN 0.514 nan 8.210 nan 0.000 0.496 165 S N 5.772 121.390 115.700 -0.137 0.000 2.671 165 S HA 0.560 5.030 4.470 0.000 0.000 0.277 165 S C -2.522 171.522 174.600 -0.926 0.000 1.165 165 S CA -1.154 56.612 58.200 -0.724 0.000 0.822 165 S CB 1.983 64.922 63.200 -0.435 0.000 1.150 165 S HN 0.256 nan 8.310 nan 0.000 0.479 166 P HA -0.022 nan 4.420 nan 0.000 0.217 166 P C 1.493 178.682 177.300 -0.184 0.000 1.148 166 P CA 2.109 64.711 63.100 -0.830 0.000 0.828 166 P CB -0.220 31.061 31.700 -0.698 0.000 0.783 167 A N 0.348 123.045 122.820 -0.204 0.000 1.972 167 A HA -0.188 4.132 4.320 0.000 0.000 0.219 167 A C 1.774 179.385 177.584 0.044 0.000 1.169 167 A CA 2.132 54.136 52.037 -0.055 0.000 0.635 167 A CB -1.028 17.926 19.000 -0.077 0.000 0.810 167 A HN 0.349 nan 8.150 nan 0.000 0.446 168 N N -2.118 116.638 118.700 0.093 0.000 2.145 168 N HA -0.024 4.716 4.740 0.000 0.000 0.219 168 N C 1.154 176.879 175.510 0.358 0.000 1.266 168 N CA 0.478 53.642 53.050 0.189 0.000 0.902 168 N CB -0.922 37.678 38.487 0.187 0.000 1.078 168 N HN 0.668 nan 8.380 nan 0.000 0.513 169 Y N 0.907 121.282 120.300 0.126 0.000 2.256 169 Y HA 0.034 4.585 4.550 0.000 0.000 0.288 169 Y C 1.817 177.854 175.900 0.228 0.000 1.155 169 Y CA 0.552 58.789 58.100 0.228 0.000 1.203 169 Y CB -0.223 38.383 38.460 0.243 0.000 0.980 169 Y HN -0.130 nan 8.280 nan 0.000 0.530 170 R N 0.758 121.232 120.500 -0.044 0.000 2.148 170 R HA -0.118 4.222 4.340 0.000 0.000 0.227 170 R C 1.486 177.780 176.300 -0.011 0.000 1.103 170 R CA 1.343 57.339 56.100 -0.173 0.000 0.983 170 R CB -0.249 29.948 30.300 -0.171 0.000 0.874 170 R HN 0.465 nan 8.270 nan 0.000 0.451 171 D N -0.254 120.178 120.400 0.053 0.000 2.178 171 D HA -0.164 4.476 4.640 0.000 0.000 0.201 171 D C 1.484 177.749 176.300 -0.058 0.000 0.980 171 D CA 1.398 55.381 54.000 -0.029 0.000 0.842 171 D CB -0.111 40.636 40.800 -0.088 0.000 0.948 171 D HN 0.288 nan 8.370 nan 0.000 0.472 172 Y N 0.637 120.967 120.300 0.050 0.000 2.231 172 Y HA 0.071 4.621 4.550 0.000 0.000 0.294 172 Y C 2.450 178.377 175.900 0.046 0.000 1.120 172 Y CA 0.382 58.521 58.100 0.065 0.000 1.141 172 Y CB -0.351 38.183 38.460 0.125 0.000 1.022 172 Y HN -0.134 nan 8.280 nan 0.000 0.523 173 L N -0.560 120.780 121.223 0.194 0.000 2.261 173 L HA -0.225 4.115 4.340 0.000 0.000 0.216 173 L C 2.416 179.313 176.870 0.046 0.000 1.114 173 L CA 0.932 55.826 54.840 0.090 0.000 0.777 173 L CB -0.663 41.392 42.059 -0.007 0.000 0.910 173 L HN 0.233 nan 8.230 nan 0.000 0.440 174 A N -0.238 122.597 122.820 0.025 0.000 2.119 174 A HA 0.076 4.397 4.320 0.000 0.000 0.217 174 A C 1.171 178.763 177.584 0.014 0.000 1.153 174 A CA 0.235 52.274 52.037 0.004 0.000 0.692 174 A CB -0.334 18.656 19.000 -0.017 0.000 0.799 174 A HN 0.263 nan 8.150 nan 0.000 0.458 175 L N -0.055 121.187 121.223 0.032 0.000 2.380 175 L HA 0.110 4.450 4.340 0.000 0.000 0.273 175 L C 1.601 178.505 176.870 0.058 0.000 1.138 175 L CA -0.350 54.510 54.840 0.034 0.000 0.832 175 L CB 0.683 42.764 42.059 0.036 0.000 1.124 175 L HN 0.328 nan 8.230 nan 0.000 0.454 176 K N 1.434 121.863 120.400 0.050 0.000 2.103 176 K HA -0.182 4.138 4.320 0.000 0.000 0.207 176 K C 1.867 178.521 176.600 0.090 0.000 1.048 176 K CA 1.855 58.177 56.287 0.058 0.000 0.930 176 K CB 0.110 32.639 32.500 0.048 0.000 0.716 176 K HN 0.809 nan 8.250 nan 0.000 0.444 177 S N -0.462 115.312 115.700 0.124 0.000 2.561 177 S HA 0.044 4.514 4.470 0.000 0.000 0.225 177 S C 0.547 175.305 174.600 0.263 0.000 0.977 177 S CA -0.284 58.041 58.200 0.208 0.000 0.926 177 S CB 0.198 63.578 63.200 0.300 0.000 0.769 177 S HN -0.008 nan 8.310 nan 0.000 0.533 178 V N 2.450 122.486 119.914 0.202 0.000 2.407 178 V HA 0.347 4.467 4.120 0.000 0.000 0.278 178 V C 0.883 177.063 176.094 0.144 0.000 1.037 178 V CA -0.434 61.996 62.300 0.216 0.000 0.900 178 V CB 1.290 33.246 31.823 0.221 0.000 0.983 178 V HN 0.396 nan 8.190 nan 0.000 0.459 179 L N 3.953 125.253 121.223 0.128 0.000 2.253 179 L HA 0.195 4.535 4.340 0.000 0.000 0.205 179 L C 0.860 177.772 176.870 0.069 0.000 1.078 179 L CA 0.797 55.682 54.840 0.075 0.000 0.805 179 L CB 0.513 42.598 42.059 0.042 0.000 0.963 179 L HN 0.890 nan 8.230 nan 0.000 0.459 180 C N -1.934 117.419 119.300 0.089 0.000 3.284 180 C HA 0.693 5.153 4.460 0.000 0.000 0.348 180 C C -0.871 174.185 174.990 0.110 0.000 1.448 180 C CA -1.499 57.569 59.018 0.083 0.000 1.223 180 C CB 0.952 28.713 27.740 0.034 0.000 1.588 180 C HN 0.211 nan 8.230 nan 0.000 0.451 181 I N -0.554 120.084 120.570 0.113 0.000 2.934 181 I HA 0.935 5.106 4.170 0.000 0.000 0.306 181 I C -0.080 176.074 176.117 0.062 0.000 1.110 181 I CA -0.754 60.610 61.300 0.106 0.000 1.019 181 I CB 1.699 39.797 38.000 0.165 0.000 1.227 181 I HN 1.249 nan 8.210 nan 0.000 0.434 182 G N 1.124 109.950 108.800 0.042 0.000 2.415 182 G HA2 0.761 4.721 3.960 0.000 0.000 0.327 182 G HA3 0.761 4.721 3.960 0.000 0.000 0.327 182 G C -0.724 174.179 174.900 0.005 0.000 1.182 182 G CA -0.664 44.434 45.100 -0.004 0.000 0.924 182 G HN 1.140 nan 8.290 nan 0.000 0.470 183 G N -0.553 108.179 108.800 -0.113 0.000 2.718 183 G HA2 0.500 4.460 3.960 0.000 0.000 0.295 183 G HA3 0.500 4.460 3.960 0.000 0.000 0.295 183 G C 0.345 175.120 174.900 -0.208 0.000 1.421 183 G CA 0.307 45.348 45.100 -0.099 0.000 0.902 183 G HN 1.174 nan 8.290 nan 0.000 0.501 184 S N -1.065 114.618 115.700 -0.028 0.000 2.554 184 S HA 0.035 4.505 4.470 0.000 0.000 0.226 184 S C 1.303 175.897 174.600 -0.009 0.000 0.980 184 S CA 0.372 58.542 58.200 -0.049 0.000 0.939 184 S CB -0.368 62.842 63.200 0.018 0.000 0.832 184 S HN 0.997 nan 8.310 nan 0.000 0.486 185 W N 0.961 122.232 121.300 -0.048 0.000 2.800 185 W HA 0.413 5.073 4.660 0.000 0.000 0.249 185 W C 0.591 177.077 176.519 -0.054 0.000 1.294 185 W CA -0.226 57.086 57.345 -0.056 0.000 1.402 185 W CB -0.423 28.990 29.460 -0.078 0.000 1.126 185 W HN 0.179 nan 8.180 nan 0.000 0.652 186 L N 1.062 121.971 121.223 -0.522 0.000 2.395 186 L HA 0.074 4.414 4.340 0.000 0.000 0.218 186 L C 0.517 177.297 176.870 -0.150 0.000 1.130 186 L CA 0.770 55.387 54.840 -0.371 0.000 0.826 186 L CB -0.334 41.440 42.059 -0.475 0.000 0.941 186 L HN -0.061 nan 8.230 nan 0.000 0.451 187 V N 1.125 120.969 119.914 -0.116 0.000 2.462 187 V HA 0.270 4.390 4.120 0.000 0.000 0.257 187 V C -2.282 173.784 176.094 -0.047 0.000 0.944 187 V CA -1.305 60.954 62.300 -0.069 0.000 0.903 187 V CB 0.618 32.402 31.823 -0.065 0.000 1.128 187 V HN 0.026 nan 8.190 nan 0.000 0.486 188 P HA 0.169 nan 4.420 nan 0.000 0.268 188 P C 1.003 178.272 177.300 -0.053 0.000 1.204 188 P CA 0.179 63.267 63.100 -0.020 0.000 0.768 188 P CB 1.807 33.505 31.700 -0.005 0.000 0.842 189 A N 4.474 127.268 122.820 -0.042 0.000 1.927 189 A HA -0.256 4.064 4.320 0.000 0.000 0.220 189 A C 1.837 179.370 177.584 -0.085 0.000 1.185 189 A CA 2.273 54.276 52.037 -0.057 0.000 0.639 189 A CB -1.213 17.767 19.000 -0.034 0.000 0.820 189 A HN 0.680 nan 8.150 nan 0.000 0.451 190 D N 0.214 120.572 120.400 -0.070 0.000 2.178 190 D HA -0.027 4.614 4.640 0.000 0.000 0.201 190 D C 1.837 178.063 176.300 -0.124 0.000 0.980 190 D CA 1.467 55.418 54.000 -0.081 0.000 0.842 190 D CB -0.682 40.086 40.800 -0.054 0.000 0.948 190 D HN 0.420 nan 8.370 nan 0.000 0.472 191 A N 1.034 123.774 122.820 -0.133 0.000 1.898 191 A HA -0.030 4.290 4.320 0.000 0.000 0.216 191 A C 2.613 180.010 177.584 -0.313 0.000 1.181 191 A CA 0.941 52.866 52.037 -0.187 0.000 0.620 191 A CB -0.823 18.089 19.000 -0.146 0.000 0.819 191 A HN 0.268 nan 8.150 nan 0.000 0.442 192 L N -0.968 120.072 121.223 -0.305 0.000 1.994 192 L HA -0.212 4.128 4.340 0.000 0.000 0.208 192 L C 2.741 179.177 176.870 -0.722 0.000 1.071 192 L CA 1.925 56.481 54.840 -0.472 0.000 0.745 192 L CB -0.525 41.346 42.059 -0.313 0.000 0.892 192 L HN 0.433 nan 8.230 nan 0.000 0.431 193 E N 0.469 120.417 120.200 -0.421 0.000 2.118 193 E HA -0.221 4.129 4.350 0.000 0.000 0.195 193 E C 1.831 178.323 176.600 -0.179 0.000 0.992 193 E CA 1.591 57.836 56.400 -0.257 0.000 0.804 193 E CB -0.107 29.534 29.700 -0.099 0.000 0.741 193 E HN 0.405 nan 8.360 nan 0.000 0.458 194 A N -0.660 122.039 122.820 -0.201 0.000 2.238 194 A HA 0.334 4.654 4.320 0.000 0.000 0.208 194 A C 1.622 179.093 177.584 -0.188 0.000 1.177 194 A CA 0.783 52.737 52.037 -0.139 0.000 0.804 194 A CB -0.757 18.170 19.000 -0.121 0.000 0.823 194 A HN 0.419 nan 8.150 nan 0.000 0.482 195 G N 0.268 108.856 108.800 -0.354 0.000 2.305 195 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 195 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 195 G C -0.012 174.466 174.900 -0.704 0.000 1.036 195 G CA 0.536 45.308 45.100 -0.546 0.000 0.887 195 G HN 0.540 nan 8.290 nan 0.000 0.505 196 D N -0.398 119.650 120.400 -0.586 0.000 2.558 196 D HA 0.357 4.997 4.640 0.000 0.000 0.221 196 D C 1.267 177.352 176.300 -0.358 0.000 1.143 196 D CA -0.755 53.042 54.000 -0.338 0.000 1.010 196 D CB -0.359 40.324 40.800 -0.196 0.000 1.068 196 D HN 0.463 nan 8.370 nan 0.000 0.511 197 Y N 0.189 120.484 120.300 -0.008 0.000 2.439 197 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 197 Y C 1.885 177.783 175.900 -0.003 0.000 1.130 197 Y CA 0.208 58.304 58.100 -0.006 0.000 1.254 197 Y CB 0.169 38.631 38.460 0.004 0.000 1.000 197 Y HN 0.200 nan 8.280 nan 0.000 0.554 198 D N 0.183 120.646 120.400 0.107 0.000 2.117 198 D HA -0.161 4.479 4.640 0.000 0.000 0.197 198 D C 2.168 178.492 176.300 0.040 0.000 0.987 198 D CA 1.036 55.078 54.000 0.069 0.000 0.829 198 D CB -0.250 40.579 40.800 0.048 0.000 0.961 198 D HN 0.237 nan 8.370 nan 0.000 0.460 199 R N 0.464 120.970 120.500 0.010 0.000 2.081 199 R HA -0.079 4.261 4.340 0.000 0.000 0.235 199 R C 2.337 178.644 176.300 0.012 0.000 1.131 199 R CA 0.915 57.016 56.100 0.002 0.000 0.960 199 R CB -0.299 29.984 30.300 -0.028 0.000 0.856 199 R HN 0.170 nan 8.270 nan 0.000 0.436 200 I N 0.252 120.826 120.570 0.008 0.000 2.226 200 I HA -0.251 3.919 4.170 0.000 0.000 0.245 200 I C 2.076 178.210 176.117 0.029 0.000 1.100 200 I CA 1.619 62.928 61.300 0.015 0.000 1.374 200 I CB -0.389 37.633 38.000 0.038 0.000 1.057 200 I HN 0.241 nan 8.210 nan 0.000 0.413 201 T N 0.373 114.957 114.554 0.049 0.000 2.788 201 T HA -0.224 4.126 4.350 0.000 0.000 0.268 201 T C 1.924 176.646 174.700 0.038 0.000 1.044 201 T CA 1.363 63.489 62.100 0.042 0.000 1.139 201 T CB -0.155 68.743 68.868 0.050 0.000 0.867 201 T HN 0.298 nan 8.240 nan 0.000 0.454 202 K N 0.722 121.146 120.400 0.040 0.000 2.025 202 K HA 0.027 4.347 4.320 0.000 0.000 0.207 202 K C 2.226 178.861 176.600 0.058 0.000 1.049 202 K CA 0.957 57.271 56.287 0.045 0.000 0.933 202 K CB -0.263 32.261 32.500 0.040 0.000 0.714 202 K HN 0.268 nan 8.250 nan 0.000 0.438 203 L N 0.530 121.789 121.223 0.059 0.000 2.042 203 L HA -0.202 4.139 4.340 0.000 0.000 0.210 203 L C 2.631 179.545 176.870 0.074 0.000 1.076 203 L CA 1.312 56.208 54.840 0.094 0.000 0.749 203 L CB -0.598 41.512 42.059 0.085 0.000 0.893 203 L HN 0.309 nan 8.230 nan 0.000 0.432 204 A N 0.255 123.088 122.820 0.021 0.000 1.877 204 A HA -0.257 4.064 4.320 0.000 0.000 0.216 204 A C 2.429 180.041 177.584 0.046 0.000 1.186 204 A CA 1.886 53.924 52.037 0.001 0.000 0.620 204 A CB -0.602 18.391 19.000 -0.011 0.000 0.822 204 A HN 0.373 nan 8.150 nan 0.000 0.443 205 R N -0.061 120.471 120.500 0.053 0.000 2.096 205 R HA -0.161 4.179 4.340 0.000 0.000 0.235 205 R C 1.938 178.292 176.300 0.090 0.000 1.127 205 R CA 1.837 57.974 56.100 0.062 0.000 0.968 205 R CB -0.289 30.042 30.300 0.051 0.000 0.861 205 R HN 0.679 nan 8.270 nan 0.000 0.440 206 E N -0.146 120.117 120.200 0.105 0.000 2.106 206 E HA -0.143 4.207 4.350 0.000 0.000 0.192 206 E C 1.970 178.691 176.600 0.203 0.000 0.984 206 E CA 0.972 57.453 56.400 0.134 0.000 0.806 206 E CB -0.065 29.710 29.700 0.125 0.000 0.750 206 E HN 0.490 nan 8.360 nan 0.000 0.458 207 A N 1.000 123.955 122.820 0.225 0.000 1.877 207 A HA -0.157 4.163 4.320 0.000 0.000 0.216 207 A C 2.510 180.303 177.584 0.348 0.000 1.186 207 A CA 1.279 53.510 52.037 0.324 0.000 0.620 207 A CB -0.723 18.389 19.000 0.186 0.000 0.822 207 A HN 0.113 nan 8.150 nan 0.000 0.443 208 V N 0.198 120.233 119.914 0.201 0.000 2.295 208 V HA -0.224 3.896 4.120 0.000 0.000 0.246 208 V C 2.588 178.768 176.094 0.144 0.000 1.049 208 V CA 2.109 64.502 62.300 0.154 0.000 1.024 208 V CB -0.780 31.097 31.823 0.090 0.000 0.648 208 V HN 0.519 nan 8.190 nan 0.000 0.447 209 E N 0.703 120.984 120.200 0.134 0.000 2.058 209 E HA -0.187 4.164 4.350 0.000 0.000 0.194 209 E C 2.294 178.967 176.600 0.122 0.000 0.997 209 E CA 1.652 58.117 56.400 0.108 0.000 0.801 209 E CB -0.651 29.106 29.700 0.095 0.000 0.746 209 E HN 0.617 nan 8.360 nan 0.000 0.450 210 G N 0.254 109.173 108.800 0.200 0.000 2.625 210 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 210 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 210 G C 1.376 176.326 174.900 0.083 0.000 1.132 210 G CA 0.714 45.943 45.100 0.215 0.000 0.782 210 G HN 0.303 nan 8.290 nan 0.000 0.538 211 A N -0.058 122.796 122.820 0.056 0.000 2.267 211 A HA 0.314 4.634 4.320 0.000 0.000 0.213 211 A C 1.206 178.747 177.584 -0.072 0.000 1.192 211 A CA -0.154 51.798 52.037 -0.141 0.000 0.851 211 A CB 0.097 19.090 19.000 -0.012 0.000 0.881 211 A HN 0.263 nan 8.150 nan 0.000 0.494 212 K N 0.565 120.958 120.400 -0.012 0.000 2.419 212 K HA 0.267 4.588 4.320 0.000 0.000 0.282 212 K C -0.997 175.591 176.600 -0.021 0.000 1.056 212 K CA 0.211 56.495 56.287 -0.005 0.000 1.035 212 K CB 0.324 32.832 32.500 0.014 0.000 0.921 212 K HN 0.173 nan 8.250 nan 0.000 0.472 213 L N 0.000 121.211 121.223 -0.021 0.000 2.949 213 L HA 0.000 4.340 4.340 0.000 0.000 0.249 213 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 213 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 213 L HN 0.000 nan 8.230 nan 0.000 0.502