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 1pvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFMRVEKIMN SNFKTVNWNT TVFDAVKIMN ENHLYGLVVK DDNGNDVGLL DATA SEQUENCE SERSIIKRFI PRNKKPDEVP IRLVMRKPIP KVKSDYDVKD VAAYLSENGL DATA SEQUENCE ERCAVVDDPG RVVGIVTLTD LSRYLSRASI TDILLSHRTK DYQHLCPKCG DATA SEQUENCE VGVLEPVYNE KGEIKVFRCS NPACDYEE 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 0.000 175.872 176.300 -0.713 0.000 1.140 1 M CA 0.000 55.051 55.300 -0.415 0.000 0.988 1 M CB 0.000 32.277 32.600 -0.538 0.000 1.302 2 F N 1.061 121.028 119.950 0.027 0.000 2.601 2 F HA 0.806 5.340 4.527 0.011 0.000 0.309 2 F C -0.559 175.243 175.800 0.004 0.000 1.089 2 F CA -0.873 57.133 58.000 0.012 0.000 0.940 2 F CB 2.053 41.053 39.000 0.000 0.000 1.273 2 F HN -0.029 nan 8.300 nan 0.000 0.450 3 M N 3.505 123.219 119.600 0.191 0.000 2.396 3 M HA 0.299 4.787 4.480 0.013 0.000 0.222 3 M C -1.666 174.634 176.300 -0.000 0.000 0.972 3 M CA -0.617 54.703 55.300 0.033 0.000 0.887 3 M CB 1.389 33.941 32.600 -0.080 0.000 2.378 3 M HN 0.614 nan 8.290 nan 0.000 0.446 4 R N 3.610 124.102 120.500 -0.013 0.000 2.390 4 R HA 0.565 4.913 4.340 0.013 0.000 0.291 4 R C 0.883 177.154 176.300 -0.048 0.000 1.070 4 R CA -0.277 55.820 56.100 -0.006 0.000 1.014 4 R CB 0.423 30.723 30.300 -0.001 0.000 1.007 4 R HN 0.745 nan 8.270 nan 0.000 0.466 5 V N -0.024 119.877 119.914 -0.021 0.000 2.380 5 V HA -0.321 3.806 4.120 0.013 0.000 0.251 5 V C 2.158 178.218 176.094 -0.057 0.000 1.063 5 V CA 2.133 64.404 62.300 -0.047 0.000 1.055 5 V CB -0.969 30.839 31.823 -0.025 0.000 0.657 5 V HN 1.034 nan 8.190 nan 0.000 0.455 6 E N 0.990 121.165 120.200 -0.042 0.000 2.147 6 E HA -0.316 4.042 4.350 0.013 0.000 0.199 6 E C 2.195 178.772 176.600 -0.039 0.000 1.005 6 E CA 2.032 58.410 56.400 -0.037 0.000 0.810 6 E CB -0.169 29.515 29.700 -0.027 0.000 0.736 6 E HN 0.748 nan 8.360 nan 0.000 0.460 7 K N 0.075 120.440 120.400 -0.059 0.000 2.148 7 K HA -0.094 4.234 4.320 0.013 0.000 0.204 7 K C 2.240 178.796 176.600 -0.073 0.000 1.050 7 K CA 1.548 57.796 56.287 -0.065 0.000 0.942 7 K CB -0.129 32.317 32.500 -0.090 0.000 0.724 7 K HN 0.446 nan 8.250 nan 0.000 0.446 8 I N -1.438 119.068 120.570 -0.107 0.000 4.070 8 I HA 0.142 4.320 4.170 0.013 0.000 0.328 8 I C 0.879 176.988 176.117 -0.013 0.000 1.298 8 I CA -0.570 60.686 61.300 -0.073 0.000 1.173 8 I CB -0.049 37.849 38.000 -0.169 0.000 1.051 8 I HN -0.044 nan 8.210 nan 0.000 0.409 9 M N 1.377 120.965 119.600 -0.021 0.000 2.184 9 M HA 0.133 4.621 4.480 0.013 0.000 0.296 9 M C -0.221 176.095 176.300 0.027 0.000 1.165 9 M CA 0.663 55.961 55.300 -0.003 0.000 1.175 9 M CB 0.037 32.624 32.600 -0.023 0.000 1.392 9 M HN 0.209 nan 8.290 nan 0.000 0.457 10 N N 0.177 118.906 118.700 0.048 0.000 2.501 10 N HA 0.232 4.979 4.740 0.013 0.000 0.245 10 N C -0.565 175.043 175.510 0.165 0.000 0.974 10 N CA -0.520 52.581 53.050 0.085 0.000 0.941 10 N CB 1.030 39.568 38.487 0.085 0.000 1.122 10 N HN 0.728 nan 8.380 nan 0.000 0.507 11 S N 2.210 117.997 115.700 0.146 0.000 2.603 11 S HA -0.023 4.454 4.470 0.013 0.000 0.220 11 S C 1.121 175.789 174.600 0.113 0.000 0.967 11 S CA -0.126 58.204 58.200 0.217 0.000 0.920 11 S CB -0.281 62.982 63.200 0.105 0.000 0.773 11 S HN 0.698 nan 8.310 nan 0.000 0.529 12 N N 1.193 119.929 118.700 0.061 0.000 2.314 12 N HA 0.079 4.827 4.740 0.013 0.000 0.200 12 N C 0.142 175.585 175.510 -0.110 0.000 1.135 12 N CA -0.308 52.699 53.050 -0.073 0.000 0.835 12 N CB 0.039 38.509 38.487 -0.028 0.000 0.989 12 N HN 0.392 nan 8.380 nan 0.000 0.478 13 F N 0.683 120.614 119.950 -0.031 0.000 2.640 13 F HA 0.150 4.687 4.527 0.016 0.000 0.329 13 F C -0.107 175.669 175.800 -0.040 0.000 1.224 13 F CA -0.405 57.574 58.000 -0.036 0.000 1.373 13 F CB 0.344 39.321 39.000 -0.038 0.000 1.129 13 F HN -0.270 nan 8.300 nan 0.000 0.610 14 K N 0.918 121.397 120.400 0.131 0.000 2.221 14 K HA 0.474 4.801 4.320 0.013 0.000 0.258 14 K C -0.968 175.714 176.600 0.136 0.000 0.944 14 K CA -0.865 55.435 56.287 0.021 0.000 0.823 14 K CB 2.066 34.558 32.500 -0.013 0.000 1.113 14 K HN 0.688 nan 8.250 nan 0.000 0.431 15 T N 1.693 116.287 114.554 0.065 0.000 2.823 15 T HA 0.482 4.839 4.350 0.013 0.000 0.279 15 T C -0.644 174.076 174.700 0.033 0.000 0.998 15 T CA -0.766 61.389 62.100 0.092 0.000 0.994 15 T CB 1.283 70.213 68.868 0.104 0.000 0.960 15 T HN 0.412 nan 8.240 nan 0.000 0.448 16 V N 1.211 121.148 119.914 0.038 0.000 2.914 16 V HA 0.646 4.774 4.120 0.013 0.000 0.314 16 V C -0.035 176.092 176.094 0.056 0.000 1.084 16 V CA -1.302 61.017 62.300 0.032 0.000 0.963 16 V CB 2.004 33.841 31.823 0.024 0.000 1.025 16 V HN 0.845 nan 8.190 nan 0.000 0.432 17 N N 2.698 121.443 118.700 0.075 0.000 2.518 17 N HA 0.024 4.771 4.740 0.013 0.000 0.266 17 N C 0.807 176.474 175.510 0.262 0.000 1.196 17 N CA 0.005 53.139 53.050 0.142 0.000 0.947 17 N CB 1.170 39.748 38.487 0.151 0.000 1.098 17 N HN 1.082 nan 8.380 nan 0.000 0.450 18 W N 4.482 125.788 121.300 0.010 0.000 2.632 18 W HA -0.011 4.656 4.660 0.012 0.000 0.248 18 W C 0.030 176.559 176.519 0.017 0.000 1.259 18 W CA 0.243 57.596 57.345 0.014 0.000 1.288 18 W CB -1.486 27.985 29.460 0.019 0.000 1.136 18 W HN 0.546 nan 8.180 nan 0.000 0.640 19 N N -0.282 118.546 118.700 0.213 0.000 2.236 19 N HA -0.001 4.747 4.740 0.013 0.000 0.196 19 N C -0.036 175.498 175.510 0.040 0.000 1.114 19 N CA 0.045 53.096 53.050 0.001 0.000 0.859 19 N CB 0.192 38.671 38.487 -0.014 0.000 0.982 19 N HN -0.178 nan 8.380 nan 0.000 0.493 20 T N 1.278 115.877 114.554 0.076 0.000 2.928 20 T HA 0.021 4.378 4.350 0.013 0.000 0.305 20 T C 0.874 175.589 174.700 0.024 0.000 1.035 20 T CA -0.014 62.114 62.100 0.046 0.000 1.145 20 T CB 0.797 69.689 68.868 0.039 0.000 0.963 20 T HN 0.195 nan 8.240 nan 0.000 0.545 21 T N 0.213 114.782 114.554 0.025 0.000 2.860 21 T HA 0.182 4.540 4.350 0.013 0.000 0.299 21 T C 1.648 176.336 174.700 -0.021 0.000 1.045 21 T CA -0.952 61.160 62.100 0.022 0.000 1.071 21 T CB 0.623 69.538 68.868 0.077 0.000 0.985 21 T HN 0.218 nan 8.240 nan 0.000 0.537 22 V N 1.306 121.161 119.914 -0.098 0.000 2.392 22 V HA -0.095 4.032 4.120 0.013 0.000 0.249 22 V C 2.037 178.057 176.094 -0.123 0.000 1.059 22 V CA 1.972 64.134 62.300 -0.230 0.000 1.051 22 V CB -1.290 30.120 31.823 -0.689 0.000 0.658 22 V HN 0.877 nan 8.190 nan 0.000 0.455 23 F N 1.802 121.639 119.950 -0.188 0.000 2.069 23 F HA -0.209 4.326 4.527 0.013 0.000 0.298 23 F C 2.200 177.957 175.800 -0.072 0.000 1.113 23 F CA 2.199 60.135 58.000 -0.108 0.000 1.214 23 F CB -0.580 38.384 39.000 -0.060 0.000 0.978 23 F HN 0.224 nan 8.300 nan 0.000 0.474 24 D N 0.343 120.645 120.400 -0.163 0.000 2.144 24 D HA -0.109 4.538 4.640 0.013 0.000 0.200 24 D C 2.373 178.551 176.300 -0.202 0.000 0.978 24 D CA 1.437 55.281 54.000 -0.260 0.000 0.833 24 D CB -0.687 40.059 40.800 -0.090 0.000 0.961 24 D HN 0.390 nan 8.370 nan 0.000 0.470 25 A N 0.506 123.251 122.820 -0.126 0.000 1.898 25 A HA -0.118 4.210 4.320 0.013 0.000 0.216 25 A C 2.480 179.992 177.584 -0.119 0.000 1.181 25 A CA 1.072 53.050 52.037 -0.099 0.000 0.620 25 A CB -0.657 18.307 19.000 -0.060 0.000 0.819 25 A HN 0.149 nan 8.150 nan 0.000 0.442 26 V N 0.144 119.980 119.914 -0.129 0.000 2.515 26 V HA -0.222 3.906 4.120 0.013 0.000 0.250 26 V C 2.378 178.383 176.094 -0.147 0.000 1.058 26 V CA 2.106 64.349 62.300 -0.095 0.000 1.064 26 V CB -0.604 31.191 31.823 -0.047 0.000 0.675 26 V HN 0.519 nan 8.190 nan 0.000 0.461 27 K N -0.149 120.098 120.400 -0.255 0.000 2.097 27 K HA -0.098 4.230 4.320 0.013 0.000 0.206 27 K C 2.048 178.519 176.600 -0.214 0.000 1.049 27 K CA 1.476 57.598 56.287 -0.276 0.000 0.933 27 K CB -0.256 31.991 32.500 -0.422 0.000 0.717 27 K HN 0.400 nan 8.250 nan 0.000 0.442 28 I N 0.889 121.341 120.570 -0.196 0.000 2.226 28 I HA -0.300 3.878 4.170 0.013 0.000 0.245 28 I C 2.450 178.441 176.117 -0.210 0.000 1.100 28 I CA 1.268 62.465 61.300 -0.172 0.000 1.374 28 I CB -0.169 37.752 38.000 -0.132 0.000 1.057 28 I HN 0.195 nan 8.210 nan 0.000 0.413 29 M N 0.174 119.641 119.600 -0.222 0.000 2.086 29 M HA -0.211 4.277 4.480 0.013 0.000 0.261 29 M C 2.038 178.039 176.300 -0.499 0.000 1.067 29 M CA 1.766 56.848 55.300 -0.363 0.000 1.116 29 M CB -0.604 31.834 32.600 -0.269 0.000 1.348 29 M HN 0.256 nan 8.290 nan 0.000 0.407 30 N N 0.710 119.241 118.700 -0.282 0.000 2.166 30 N HA -0.177 4.570 4.740 0.013 0.000 0.186 30 N C 1.535 176.806 175.510 -0.399 0.000 1.019 30 N CA 1.690 54.602 53.050 -0.230 0.000 0.856 30 N CB -0.472 37.970 38.487 -0.075 0.000 0.993 30 N HN 0.598 nan 8.380 nan 0.000 0.426 31 E N 0.122 120.134 120.200 -0.313 0.000 2.208 31 E HA -0.072 4.286 4.350 0.013 0.000 0.193 31 E C 0.708 177.115 176.600 -0.321 0.000 0.988 31 E CA 1.089 57.317 56.400 -0.287 0.000 0.828 31 E CB -0.258 29.336 29.700 -0.177 0.000 0.763 31 E HN 0.313 nan 8.360 nan 0.000 0.478 32 N N -0.256 118.257 118.700 -0.313 0.000 2.325 32 N HA 0.023 4.771 4.740 0.013 0.000 0.182 32 N C -0.598 174.824 175.510 -0.148 0.000 1.088 32 N CA 0.273 53.206 53.050 -0.195 0.000 0.879 32 N CB 0.330 38.725 38.487 -0.153 0.000 0.983 32 N HN 0.156 nan 8.380 nan 0.000 0.471 33 H N -0.512 118.422 119.070 -0.227 0.000 2.839 33 H HA -0.139 4.424 4.556 0.012 0.000 0.298 33 H C -0.834 174.315 175.328 -0.297 0.000 1.224 33 H CA 0.634 56.553 56.048 -0.215 0.000 1.144 33 H CB -1.771 27.985 29.762 -0.011 0.000 1.372 33 H HN 0.269 nan 8.280 nan 0.000 0.408 34 L N 0.837 121.786 121.223 -0.457 0.000 2.372 34 L HA 0.200 4.548 4.340 0.013 0.000 0.273 34 L C 0.065 176.650 176.870 -0.474 0.000 0.989 34 L CA -0.561 54.111 54.840 -0.280 0.000 0.841 34 L CB 0.956 42.934 42.059 -0.136 0.000 1.225 34 L HN 0.030 nan 8.230 nan 0.000 0.414 35 Y N 1.808 122.124 120.300 0.026 0.000 2.882 35 Y HA 0.484 5.041 4.550 0.012 0.000 0.361 35 Y C 1.049 176.955 175.900 0.009 0.000 1.058 35 Y CA -0.608 57.502 58.100 0.017 0.000 1.575 35 Y CB 0.994 39.470 38.460 0.027 0.000 1.383 35 Y HN 0.510 nan 8.280 nan 0.000 0.515 36 G N 0.798 109.624 108.800 0.043 0.000 2.659 36 G HA2 0.583 4.550 3.960 0.013 0.000 0.291 36 G HA3 0.583 4.550 3.960 0.013 0.000 0.291 36 G C -1.676 173.229 174.900 0.009 0.000 1.379 36 G CA -0.602 44.517 45.100 0.031 0.000 1.254 36 G HN 0.137 nan 8.290 nan 0.000 0.590 37 L N 2.046 123.274 121.223 0.007 0.000 2.386 37 L HA 0.571 4.919 4.340 0.013 0.000 0.271 37 L C -0.020 176.858 176.870 0.014 0.000 0.993 37 L CA -1.337 53.514 54.840 0.020 0.000 0.819 37 L CB 2.423 44.487 42.059 0.009 0.000 1.294 37 L HN 0.244 nan 8.230 nan 0.000 0.414 38 V N 3.430 123.368 119.914 0.040 0.000 2.530 38 V HA 0.259 4.387 4.120 0.013 0.000 0.282 38 V C 0.123 176.237 176.094 0.032 0.000 1.048 38 V CA -0.421 61.878 62.300 -0.001 0.000 0.997 38 V CB 1.721 33.526 31.823 -0.030 0.000 0.987 38 V HN 0.418 nan 8.190 nan 0.000 0.477 39 V N 5.802 125.724 119.914 0.012 0.000 2.435 39 V HA 0.509 4.637 4.120 0.013 0.000 0.290 39 V C 0.002 176.089 176.094 -0.011 0.000 1.030 39 V CA -0.903 61.417 62.300 0.034 0.000 0.881 39 V CB 1.555 33.423 31.823 0.076 0.000 0.983 39 V HN 0.834 nan 8.190 nan 0.000 0.445 40 K N 2.361 122.737 120.400 -0.041 0.000 2.328 40 K HA 0.527 4.855 4.320 0.013 0.000 0.246 40 K C -0.811 175.565 176.600 -0.373 0.000 0.955 40 K CA -0.887 55.304 56.287 -0.160 0.000 0.817 40 K CB 2.039 34.474 32.500 -0.108 0.000 1.208 40 K HN 0.863 nan 8.250 nan 0.000 0.432 41 D N -0.214 119.775 120.400 -0.686 0.000 2.425 41 D HA 0.007 4.654 4.640 0.013 0.000 0.274 41 D C 0.237 176.134 176.300 -0.671 0.000 1.242 41 D CA -0.137 53.005 54.000 -1.429 0.000 1.060 41 D CB 0.341 40.117 40.800 -1.707 0.000 1.112 41 D HN 0.341 nan 8.370 nan 0.000 0.561 42 D N -1.494 118.634 120.400 -0.454 0.000 2.363 42 D HA -0.040 4.607 4.640 0.013 0.000 0.220 42 D C 0.185 176.426 176.300 -0.099 0.000 0.994 42 D CA 0.524 54.469 54.000 -0.093 0.000 0.890 42 D CB -0.262 40.605 40.800 0.111 0.000 0.906 42 D HN 0.293 nan 8.370 nan 0.000 0.530 43 N N -0.632 117.967 118.700 -0.169 0.000 2.234 43 N HA 0.231 4.978 4.740 0.013 0.000 0.227 43 N C 0.921 176.361 175.510 -0.117 0.000 1.151 43 N CA 0.243 53.226 53.050 -0.111 0.000 0.865 43 N CB 1.290 39.720 38.487 -0.095 0.000 1.066 43 N HN 0.064 nan 8.380 nan 0.000 0.515 44 G N 0.152 108.867 108.800 -0.142 0.000 2.143 44 G HA2 -0.271 3.696 3.960 0.013 0.000 0.249 44 G HA3 -0.271 3.696 3.960 0.013 0.000 0.249 44 G C -0.446 174.381 174.900 -0.122 0.000 0.981 44 G CA -0.407 44.627 45.100 -0.111 0.000 0.665 44 G HN 0.290 nan 8.290 nan 0.000 0.528 45 N N 1.507 120.099 118.700 -0.180 0.000 2.499 45 N HA 0.318 5.066 4.740 0.013 0.000 0.281 45 N C -0.753 174.654 175.510 -0.171 0.000 1.098 45 N CA -0.281 52.671 53.050 -0.164 0.000 0.979 45 N CB 0.978 39.353 38.487 -0.187 0.000 1.121 45 N HN 0.175 nan 8.380 nan 0.000 0.466 46 D N 1.565 121.895 120.400 -0.117 0.000 2.344 46 D HA 0.047 4.695 4.640 0.013 0.000 0.253 46 D C 1.362 177.603 176.300 -0.099 0.000 1.255 46 D CA -0.073 53.867 54.000 -0.100 0.000 0.894 46 D CB 1.216 41.962 40.800 -0.089 0.000 1.067 46 D HN 0.323 nan 8.370 nan 0.000 0.492 47 V N 0.514 120.372 119.914 -0.094 0.000 3.661 47 V HA 0.498 4.625 4.120 0.013 0.000 0.271 47 V C 0.818 176.916 176.094 0.007 0.000 1.315 47 V CA 0.398 62.671 62.300 -0.045 0.000 1.072 47 V CB 0.471 32.267 31.823 -0.045 0.000 0.830 47 V HN 0.532 nan 8.190 nan 0.000 0.443 48 G N -0.474 108.321 108.800 -0.008 0.000 2.430 48 G HA2 0.549 4.517 3.960 0.013 0.000 0.300 48 G HA3 0.549 4.517 3.960 0.013 0.000 0.300 48 G C -2.281 172.597 174.900 -0.037 0.000 1.330 48 G CA -0.477 44.617 45.100 -0.011 0.000 0.813 48 G HN 0.308 nan 8.290 nan 0.000 0.487 49 L N 0.350 121.539 121.223 -0.057 0.000 2.406 49 L HA 0.719 5.067 4.340 0.013 0.000 0.272 49 L C -1.254 175.597 176.870 -0.031 0.000 0.980 49 L CA -0.986 53.816 54.840 -0.063 0.000 0.831 49 L CB 1.695 43.685 42.059 -0.114 0.000 1.253 49 L HN 0.583 nan 8.230 nan 0.000 0.406 50 L N 5.042 126.265 121.223 -0.000 0.000 2.265 50 L HA 0.561 4.908 4.340 0.013 0.000 0.288 50 L C -0.035 176.855 176.870 0.032 0.000 1.058 50 L CA 0.495 55.349 54.840 0.024 0.000 0.809 50 L CB 1.282 43.358 42.059 0.028 0.000 1.179 50 L HN 0.718 nan 8.230 nan 0.000 0.429 51 S N 2.043 117.774 115.700 0.052 0.000 2.677 51 S HA 0.491 4.969 4.470 0.013 0.000 0.304 51 S C 0.639 175.307 174.600 0.113 0.000 1.108 51 S CA -0.741 57.505 58.200 0.077 0.000 0.944 51 S CB 1.300 64.535 63.200 0.059 0.000 1.127 51 S HN 0.678 nan 8.310 nan 0.000 0.511 52 E N 0.296 120.577 120.200 0.135 0.000 2.058 52 E HA -0.190 4.168 4.350 0.013 0.000 0.194 52 E C 2.000 178.680 176.600 0.133 0.000 0.997 52 E CA 1.076 57.555 56.400 0.132 0.000 0.801 52 E CB -0.165 29.591 29.700 0.093 0.000 0.746 52 E HN 0.570 nan 8.360 nan 0.000 0.450 53 R N 1.182 121.776 120.500 0.155 0.000 2.096 53 R HA -0.123 4.224 4.340 0.013 0.000 0.235 53 R C 2.299 178.684 176.300 0.141 0.000 1.127 53 R CA 1.939 58.129 56.100 0.150 0.000 0.968 53 R CB -0.670 29.750 30.300 0.199 0.000 0.861 53 R HN 0.169 nan 8.270 nan 0.000 0.440 54 S N -0.468 115.318 115.700 0.144 0.000 2.399 54 S HA -0.117 4.360 4.470 0.013 0.000 0.231 54 S C 2.072 176.768 174.600 0.161 0.000 1.022 54 S CA 1.369 59.658 58.200 0.147 0.000 0.983 54 S CB -0.486 62.793 63.200 0.132 0.000 0.803 54 S HN 0.388 nan 8.310 nan 0.000 0.480 55 I N 1.040 121.710 120.570 0.167 0.000 2.286 55 I HA -0.081 4.096 4.170 0.013 0.000 0.245 55 I C 2.188 178.464 176.117 0.265 0.000 1.104 55 I CA 0.806 62.245 61.300 0.231 0.000 1.397 55 I CB -0.299 37.807 38.000 0.177 0.000 1.072 55 I HN 0.265 nan 8.210 nan 0.000 0.417 56 I N 0.898 121.579 120.570 0.185 0.000 2.315 56 I HA -0.214 3.964 4.170 0.013 0.000 0.248 56 I C 2.356 178.549 176.117 0.128 0.000 1.117 56 I CA 1.605 62.992 61.300 0.146 0.000 1.404 56 I CB -1.049 37.012 38.000 0.102 0.000 1.071 56 I HN 0.257 nan 8.210 nan 0.000 0.419 57 K N 0.699 121.179 120.400 0.134 0.000 2.166 57 K HA 0.065 4.392 4.320 0.013 0.000 0.201 57 K C 1.859 178.565 176.600 0.177 0.000 1.052 57 K CA 0.673 57.041 56.287 0.135 0.000 0.969 57 K CB 0.100 32.674 32.500 0.125 0.000 0.761 57 K HN 0.378 nan 8.250 nan 0.000 0.459 58 R N -1.114 119.497 120.500 0.184 0.000 2.437 58 R HA 0.157 4.505 4.340 0.013 0.000 0.257 58 R C 1.374 177.827 176.300 0.256 0.000 0.927 58 R CA -0.060 56.172 56.100 0.220 0.000 1.078 58 R CB 0.239 30.557 30.300 0.030 0.000 1.161 58 R HN 0.054 nan 8.270 nan 0.000 0.529 59 F N 0.753 120.770 119.950 0.110 0.000 2.532 59 F HA 0.201 4.735 4.527 0.012 0.000 0.278 59 F C 1.712 177.566 175.800 0.090 0.000 0.975 59 F CA 0.204 58.262 58.000 0.096 0.000 1.292 59 F CB 0.016 39.066 39.000 0.083 0.000 1.112 59 F HN -0.286 nan 8.300 nan 0.000 0.703 60 I N 2.211 122.614 120.570 -0.277 0.000 2.151 60 I HA -0.209 3.969 4.170 0.013 0.000 0.243 60 I C -0.524 175.431 176.117 -0.270 0.000 1.080 60 I CA 1.654 62.736 61.300 -0.363 0.000 1.339 60 I CB -2.782 35.187 38.000 -0.052 0.000 1.039 60 I HN 0.160 nan 8.210 nan 0.000 0.409 61 P HA -0.093 nan 4.420 nan 0.000 0.231 61 P C 1.470 178.732 177.300 -0.064 0.000 1.158 61 P CA 1.088 64.170 63.100 -0.030 0.000 0.763 61 P CB -0.137 31.613 31.700 0.083 0.000 0.805 62 R N -1.391 119.017 120.500 -0.153 0.000 2.236 62 R HA 0.028 4.376 4.340 0.013 0.000 0.208 62 R C 0.457 176.671 176.300 -0.143 0.000 1.036 62 R CA 0.241 56.265 56.100 -0.126 0.000 1.001 62 R CB -0.750 29.486 30.300 -0.107 0.000 0.896 62 R HN 0.058 nan 8.270 nan 0.000 0.464 63 N N 1.185 119.757 118.700 -0.214 0.000 2.714 63 N HA -0.161 4.587 4.740 0.013 0.000 0.253 63 N C -1.458 173.981 175.510 -0.118 0.000 1.024 63 N CA 0.817 53.772 53.050 -0.159 0.000 0.726 63 N CB -0.400 38.036 38.487 -0.084 0.000 0.908 63 N HN 0.019 nan 8.380 nan 0.000 0.542 64 K N 0.777 121.083 120.400 -0.156 0.000 2.443 64 K HA 0.385 4.713 4.320 0.013 0.000 0.251 64 K C 0.115 176.773 176.600 0.097 0.000 0.972 64 K CA -0.731 55.548 56.287 -0.013 0.000 0.833 64 K CB 1.141 33.671 32.500 0.050 0.000 1.317 64 K HN 0.170 nan 8.250 nan 0.000 0.441 65 K N 1.493 121.967 120.400 0.124 0.000 2.355 65 K HA 0.061 4.389 4.320 0.013 0.000 0.270 65 K C -1.667 175.108 176.600 0.292 0.000 1.003 65 K CA -1.378 55.003 56.287 0.156 0.000 0.957 65 K CB 0.225 32.745 32.500 0.034 0.000 0.939 65 K HN 0.115 nan 8.250 nan 0.000 0.482 66 P HA -0.193 nan 4.420 nan 0.000 0.219 66 P C 0.294 177.626 177.300 0.053 0.000 1.146 66 P CA 1.279 64.425 63.100 0.078 0.000 0.808 66 P CB 0.108 31.856 31.700 0.080 0.000 0.779 67 D N -0.976 119.436 120.400 0.021 0.000 2.340 67 D HA -0.082 4.566 4.640 0.013 0.000 0.220 67 D C 0.928 177.254 176.300 0.043 0.000 1.039 67 D CA 0.503 54.526 54.000 0.037 0.000 0.866 67 D CB -0.694 40.056 40.800 -0.083 0.000 0.913 67 D HN 0.230 nan 8.370 nan 0.000 0.523 68 E N -0.349 119.893 120.200 0.070 0.000 2.526 68 E HA 0.201 4.559 4.350 0.013 0.000 0.208 68 E C -0.431 176.224 176.600 0.091 0.000 0.997 68 E CA -0.114 56.328 56.400 0.069 0.000 0.961 68 E CB 1.630 31.370 29.700 0.066 0.000 1.030 68 E HN 0.050 nan 8.360 nan 0.000 0.483 69 V N 3.488 123.470 119.914 0.113 0.000 2.483 69 V HA 0.281 4.408 4.120 0.013 0.000 0.297 69 V C -2.420 173.704 176.094 0.049 0.000 1.027 69 V CA -2.143 60.229 62.300 0.119 0.000 0.855 69 V CB 2.021 34.011 31.823 0.279 0.000 0.995 69 V HN -0.007 nan 8.190 nan 0.000 0.424 70 P HA 0.281 nan 4.420 nan 0.000 0.279 70 P C 1.108 178.413 177.300 0.008 0.000 1.239 70 P CA -0.276 62.818 63.100 -0.009 0.000 0.789 70 P CB 1.250 32.910 31.700 -0.066 0.000 0.933 71 I N 1.882 122.462 120.570 0.017 0.000 2.700 71 I HA -0.238 3.940 4.170 0.013 0.000 0.261 71 I C 2.125 178.284 176.117 0.069 0.000 1.219 71 I CA 0.801 62.124 61.300 0.037 0.000 1.463 71 I CB -0.759 37.264 38.000 0.039 0.000 1.092 71 I HN 0.250 nan 8.210 nan 0.000 0.452 72 R N 2.160 122.699 120.500 0.064 0.000 2.152 72 R HA -0.044 4.304 4.340 0.013 0.000 0.232 72 R C 1.730 178.070 176.300 0.067 0.000 1.117 72 R CA 1.484 57.641 56.100 0.096 0.000 0.981 72 R CB -0.783 29.506 30.300 -0.018 0.000 0.870 72 R HN 0.444 nan 8.270 nan 0.000 0.451 73 L N 0.650 121.896 121.223 0.037 0.000 2.592 73 L HA 0.124 4.472 4.340 0.013 0.000 0.227 73 L C 1.257 178.142 176.870 0.026 0.000 1.127 73 L CA -0.157 54.705 54.840 0.036 0.000 0.884 73 L CB 0.576 42.666 42.059 0.051 0.000 1.065 73 L HN 0.062 nan 8.230 nan 0.000 0.457 74 V N -1.352 118.599 119.914 0.062 0.000 3.090 74 V HA 0.055 4.183 4.120 0.013 0.000 0.237 74 V C 1.246 177.400 176.094 0.099 0.000 1.209 74 V CA 0.030 62.377 62.300 0.078 0.000 1.209 74 V CB 0.231 32.127 31.823 0.122 0.000 0.971 74 V HN 0.351 nan 8.190 nan 0.000 0.477 75 M N 0.881 120.542 119.600 0.102 0.000 2.243 75 M HA 0.213 4.700 4.480 0.013 0.000 0.309 75 M C 0.033 176.415 176.300 0.136 0.000 1.050 75 M CA 0.416 55.775 55.300 0.098 0.000 1.139 75 M CB 0.077 32.723 32.600 0.077 0.000 1.457 75 M HN 0.021 nan 8.290 nan 0.000 0.440 76 R N 3.037 123.556 120.500 0.031 0.000 2.449 76 R HA 0.297 4.644 4.340 0.013 0.000 0.296 76 R C -0.635 175.580 176.300 -0.141 0.000 1.047 76 R CA 0.204 56.218 56.100 -0.145 0.000 1.018 76 R CB -0.006 30.046 30.300 -0.414 0.000 0.962 76 R HN 0.778 nan 8.270 nan 0.000 0.428 77 K N 3.867 124.155 120.400 -0.185 0.000 2.550 77 K HA 0.409 4.736 4.320 0.013 0.000 0.252 77 K C -2.801 173.793 176.600 -0.010 0.000 0.943 77 K CA -1.737 54.537 56.287 -0.021 0.000 0.806 77 K CB 2.169 34.709 32.500 0.066 0.000 1.289 77 K HN 0.150 nan 8.250 nan 0.000 0.435 78 P HA -0.013 nan 4.420 nan 0.000 0.269 78 P C -0.299 177.047 177.300 0.075 0.000 1.217 78 P CA -0.271 62.867 63.100 0.063 0.000 0.783 78 P CB 0.419 32.153 31.700 0.057 0.000 0.898 79 I N 3.352 123.928 120.570 0.009 0.000 2.668 79 I HA 0.032 4.210 4.170 0.013 0.000 0.285 79 I C -2.064 174.036 176.117 -0.028 0.000 1.168 79 I CA -1.779 59.493 61.300 -0.047 0.000 1.424 79 I CB 0.464 38.422 38.000 -0.069 0.000 1.377 79 I HN 0.230 nan 8.210 nan 0.000 0.560 80 P HA 0.147 nan 4.420 nan 0.000 0.271 80 P C -1.627 175.673 177.300 0.000 0.000 1.226 80 P CA 0.006 63.115 63.100 0.016 0.000 0.765 80 P CB 0.439 32.017 31.700 -0.203 0.000 0.835 81 K N 0.954 121.325 120.400 -0.049 0.000 2.579 81 K HA 0.742 5.069 4.320 0.013 0.000 0.284 81 K C -1.383 174.796 176.600 -0.703 0.000 0.990 81 K CA -1.084 55.021 56.287 -0.303 0.000 0.880 81 K CB 1.497 33.854 32.500 -0.239 0.000 1.488 81 K HN 0.162 nan 8.250 nan 0.000 0.425 82 V N -2.452 117.058 119.914 -0.674 0.000 3.078 82 V HA 0.568 4.696 4.120 0.013 0.000 0.311 82 V C -0.897 174.738 176.094 -0.766 0.000 1.138 82 V CA -1.226 60.460 62.300 -1.023 0.000 1.007 82 V CB 1.842 33.053 31.823 -1.020 0.000 1.045 82 V HN 0.788 nan 8.190 nan 0.000 0.432 83 K N 1.288 121.133 120.400 -0.925 0.000 2.237 83 K HA 0.302 4.630 4.320 0.013 0.000 0.270 83 K C 1.422 177.898 176.600 -0.208 0.000 1.015 83 K CA 0.403 56.472 56.287 -0.364 0.000 0.949 83 K CB 1.480 33.923 32.500 -0.095 0.000 0.976 83 K HN 1.014 nan 8.250 nan 0.000 0.472 84 S N 0.602 116.236 115.700 -0.110 0.000 2.440 84 S HA -0.157 4.320 4.470 0.013 0.000 0.238 84 S C 1.029 175.632 174.600 0.004 0.000 1.010 84 S CA 1.537 59.702 58.200 -0.059 0.000 0.972 84 S CB -0.269 62.901 63.200 -0.050 0.000 0.774 84 S HN 0.740 nan 8.310 nan 0.000 0.501 85 D N -1.004 119.428 120.400 0.055 0.000 2.339 85 D HA 0.025 4.673 4.640 0.013 0.000 0.217 85 D C -0.114 176.271 176.300 0.142 0.000 1.050 85 D CA -0.414 53.629 54.000 0.072 0.000 0.856 85 D CB -0.719 40.109 40.800 0.046 0.000 0.922 85 D HN 0.350 nan 8.370 nan 0.000 0.518 86 Y N 1.608 121.878 120.300 -0.050 0.000 2.597 86 Y HA 0.187 4.737 4.550 -0.001 0.000 0.336 86 Y C 0.799 176.691 175.900 -0.014 0.000 1.216 86 Y CA -0.787 57.292 58.100 -0.035 0.000 1.463 86 Y CB 0.308 38.736 38.460 -0.054 0.000 1.303 86 Y HN -0.089 nan 8.280 nan 0.000 0.576 87 D N 0.946 121.403 120.400 0.096 0.000 2.341 87 D HA 0.158 4.805 4.640 0.013 0.000 0.245 87 D C 1.115 177.484 176.300 0.115 0.000 1.106 87 D CA -0.182 53.881 54.000 0.106 0.000 0.905 87 D CB 1.135 42.025 40.800 0.149 0.000 1.202 87 D HN 0.336 nan 8.370 nan 0.000 0.426 88 V N 1.336 121.300 119.914 0.084 0.000 2.453 88 V HA -0.254 3.874 4.120 0.013 0.000 0.252 88 V C 1.787 177.939 176.094 0.098 0.000 1.068 88 V CA 1.436 63.782 62.300 0.077 0.000 1.070 88 V CB -0.791 31.062 31.823 0.051 0.000 0.664 88 V HN 0.529 nan 8.190 nan 0.000 0.461 89 K N 0.270 120.722 120.400 0.087 0.000 2.148 89 K HA -0.103 4.225 4.320 0.013 0.000 0.204 89 K C 1.917 178.571 176.600 0.089 0.000 1.050 89 K CA 1.523 57.853 56.287 0.073 0.000 0.942 89 K CB -0.305 32.221 32.500 0.043 0.000 0.724 89 K HN 0.552 nan 8.250 nan 0.000 0.446 90 D N 0.541 120.997 120.400 0.094 0.000 2.149 90 D HA -0.101 4.547 4.640 0.013 0.000 0.201 90 D C 1.998 178.457 176.300 0.266 0.000 0.972 90 D CA 0.900 54.958 54.000 0.096 0.000 0.835 90 D CB -0.069 40.662 40.800 -0.115 0.000 0.966 90 D HN -0.060 nan 8.370 nan 0.000 0.476 91 V N 1.810 121.892 119.914 0.280 0.000 2.358 91 V HA -0.211 3.917 4.120 0.013 0.000 0.246 91 V C 2.636 178.869 176.094 0.231 0.000 1.047 91 V CA 1.695 64.154 62.300 0.266 0.000 1.035 91 V CB -0.813 31.105 31.823 0.157 0.000 0.658 91 V HN 0.152 nan 8.190 nan 0.000 0.452 92 A N 0.231 123.147 122.820 0.161 0.000 1.908 92 A HA -0.169 4.159 4.320 0.013 0.000 0.218 92 A C 2.437 180.096 177.584 0.125 0.000 1.181 92 A CA 2.275 54.385 52.037 0.122 0.000 0.627 92 A CB -0.842 18.212 19.000 0.090 0.000 0.818 92 A HN 0.582 nan 8.150 nan 0.000 0.445 93 A N -1.664 121.240 122.820 0.140 0.000 1.933 93 A HA -0.100 4.227 4.320 0.013 0.000 0.218 93 A C 2.150 179.829 177.584 0.158 0.000 1.175 93 A CA 1.700 53.813 52.037 0.126 0.000 0.628 93 A CB -0.773 18.297 19.000 0.117 0.000 0.814 93 A HN 0.760 nan 8.150 nan 0.000 0.444 94 Y N 0.508 120.874 120.300 0.110 0.000 2.163 94 Y HA -0.136 4.418 4.550 0.005 0.000 0.288 94 Y C 1.959 177.914 175.900 0.091 0.000 1.136 94 Y CA 1.788 59.957 58.100 0.114 0.000 1.147 94 Y CB -0.329 38.214 38.460 0.138 0.000 0.987 94 Y HN 0.210 nan 8.280 nan 0.000 0.509 95 L N -0.958 120.308 121.223 0.072 0.000 1.994 95 L HA -0.251 4.097 4.340 0.013 0.000 0.208 95 L C 2.821 179.665 176.870 -0.044 0.000 1.071 95 L CA 1.777 56.600 54.840 -0.028 0.000 0.745 95 L CB -1.029 41.066 42.059 0.060 0.000 0.892 95 L HN 0.232 nan 8.230 nan 0.000 0.431 96 S N -0.403 115.304 115.700 0.011 0.000 2.370 96 S HA -0.276 4.202 4.470 0.013 0.000 0.226 96 S C 1.960 176.560 174.600 0.001 0.000 1.033 96 S CA 1.800 60.013 58.200 0.022 0.000 1.011 96 S CB -0.191 63.032 63.200 0.039 0.000 0.852 96 S HN 0.450 nan 8.310 nan 0.000 0.457 97 E N 0.306 120.491 120.200 -0.025 0.000 2.153 97 E HA -0.111 4.247 4.350 0.013 0.000 0.194 97 E C 1.151 177.716 176.600 -0.060 0.000 0.988 97 E CA 1.069 57.448 56.400 -0.034 0.000 0.811 97 E CB -0.053 29.630 29.700 -0.028 0.000 0.746 97 E HN 0.519 nan 8.360 nan 0.000 0.466 98 N N -0.659 117.973 118.700 -0.114 0.000 2.236 98 N HA 0.045 4.793 4.740 0.013 0.000 0.196 98 N C 0.508 176.064 175.510 0.077 0.000 1.114 98 N CA 0.745 53.770 53.050 -0.041 0.000 0.859 98 N CB 1.322 39.733 38.487 -0.127 0.000 0.982 98 N HN 0.255 nan 8.380 nan 0.000 0.493 99 G N 1.516 110.353 108.800 0.061 0.000 2.249 99 G HA2 -0.270 3.698 3.960 0.013 0.000 0.273 99 G HA3 -0.270 3.698 3.960 0.013 0.000 0.273 99 G C -0.084 174.961 174.900 0.243 0.000 1.036 99 G CA 0.314 45.494 45.100 0.133 0.000 0.824 99 G HN 0.239 nan 8.290 nan 0.000 0.504 100 L N -1.218 120.076 121.223 0.120 0.000 2.352 100 L HA 0.677 5.025 4.340 0.013 0.000 0.269 100 L C 1.112 177.936 176.870 -0.078 0.000 1.034 100 L CA -0.600 54.269 54.840 0.048 0.000 0.806 100 L CB 1.446 43.475 42.059 -0.050 0.000 1.244 100 L HN 0.290 nan 8.230 nan 0.000 0.447 101 E N 0.152 120.206 120.200 -0.243 0.000 2.601 101 E HA 0.186 4.544 4.350 0.013 0.000 0.219 101 E C -0.240 176.286 176.600 -0.123 0.000 0.964 101 E CA -0.492 55.753 56.400 -0.258 0.000 1.050 101 E CB 0.488 29.887 29.700 -0.502 0.000 1.068 101 E HN 0.530 nan 8.360 nan 0.000 0.496 102 R N -0.572 119.877 120.500 -0.085 0.000 2.709 102 R HA 0.701 5.049 4.340 0.013 0.000 0.270 102 R C -1.365 174.911 176.300 -0.039 0.000 1.038 102 R CA -0.509 55.564 56.100 -0.045 0.000 0.872 102 R CB 0.764 31.038 30.300 -0.043 0.000 1.259 102 R HN 0.273 nan 8.270 nan 0.000 0.473 103 C N -0.528 118.752 119.300 -0.033 0.000 3.321 103 C HA 0.931 5.399 4.460 0.013 0.000 0.329 103 C C 0.014 174.938 174.990 -0.110 0.000 1.394 103 C CA -0.383 58.610 59.018 -0.042 0.000 1.291 103 C CB 1.254 29.048 27.740 0.090 0.000 1.606 103 C HN 1.187 nan 8.230 nan 0.000 0.463 104 A N 0.617 123.342 122.820 -0.158 0.000 2.287 104 A HA 0.751 5.079 4.320 0.013 0.000 0.273 104 A C -0.409 177.028 177.584 -0.245 0.000 1.091 104 A CA -0.385 51.511 52.037 -0.236 0.000 0.817 104 A CB 0.291 19.135 19.000 -0.261 0.000 1.069 104 A HN 1.618 nan 8.150 nan 0.000 0.492 105 V N 1.411 121.167 119.914 -0.264 0.000 2.487 105 V HA 0.530 4.657 4.120 0.013 0.000 0.298 105 V C -0.070 175.891 176.094 -0.222 0.000 1.028 105 V CA -0.417 61.739 62.300 -0.241 0.000 0.860 105 V CB 1.256 32.970 31.823 -0.182 0.000 0.991 105 V HN 0.998 nan 8.190 nan 0.000 0.427 106 V N 1.080 120.867 119.914 -0.213 0.000 2.919 106 V HA 0.844 4.971 4.120 0.013 0.000 0.316 106 V C -0.398 175.623 176.094 -0.121 0.000 1.077 106 V CA -0.749 61.455 62.300 -0.160 0.000 0.977 106 V CB 1.970 33.699 31.823 -0.156 0.000 1.039 106 V HN 0.848 nan 8.190 nan 0.000 0.441 107 D N 0.856 121.207 120.400 -0.082 0.000 2.506 107 D HA 0.267 4.915 4.640 0.013 0.000 0.272 107 D C 0.608 176.878 176.300 -0.050 0.000 1.214 107 D CA -0.395 53.571 54.000 -0.056 0.000 1.067 107 D CB 0.336 41.114 40.800 -0.036 0.000 1.117 107 D HN 0.481 nan 8.370 nan 0.000 0.578 108 D N -0.387 119.993 120.400 -0.034 0.000 2.106 108 D HA -0.113 4.534 4.640 0.013 0.000 0.191 108 D C -0.599 175.683 176.300 -0.030 0.000 0.997 108 D CA 1.630 55.613 54.000 -0.028 0.000 0.834 108 D CB -1.639 39.149 40.800 -0.020 0.000 0.956 108 D HN 0.408 nan 8.370 nan 0.000 0.448 109 P HA -0.025 nan 4.420 nan 0.000 0.218 109 P C 0.939 178.218 177.300 -0.035 0.000 1.146 109 P CA 2.130 65.214 63.100 -0.028 0.000 0.813 109 P CB 0.057 31.743 31.700 -0.024 0.000 0.778 110 G N -1.237 107.535 108.800 -0.045 0.000 2.184 110 G HA2 -0.197 3.771 3.960 0.013 0.000 0.206 110 G HA3 -0.197 3.771 3.960 0.013 0.000 0.206 110 G C 0.129 174.990 174.900 -0.064 0.000 0.995 110 G CA -0.166 44.900 45.100 -0.057 0.000 0.651 110 G HN 0.546 nan 8.290 nan 0.000 0.511 111 R N 0.038 120.506 120.500 -0.054 0.000 2.500 111 R HA 0.699 5.046 4.340 0.013 0.000 0.275 111 R C -0.056 176.203 176.300 -0.069 0.000 1.051 111 R CA -0.759 55.311 56.100 -0.050 0.000 1.088 111 R CB 1.573 31.859 30.300 -0.023 0.000 1.063 111 R HN 0.079 nan 8.270 nan 0.000 0.511 112 V N 3.232 123.094 119.914 -0.088 0.000 2.479 112 V HA -0.019 4.109 4.120 0.013 0.000 0.281 112 V C 1.247 177.278 176.094 -0.105 0.000 1.031 112 V CA -0.001 62.190 62.300 -0.181 0.000 1.038 112 V CB 1.135 32.776 31.823 -0.302 0.000 0.981 112 V HN 0.809 nan 8.190 nan 0.000 0.478 113 V N 2.089 121.936 119.914 -0.112 0.000 3.643 113 V HA 0.766 4.894 4.120 0.013 0.000 0.280 113 V C 0.686 176.851 176.094 0.117 0.000 1.351 113 V CA 0.754 63.094 62.300 0.067 0.000 1.073 113 V CB -0.022 31.816 31.823 0.025 0.000 0.863 113 V HN 0.957 nan 8.190 nan 0.000 0.436 114 G N -0.295 108.362 108.800 -0.238 0.000 2.441 114 G HA2 0.609 4.576 3.960 0.013 0.000 0.294 114 G HA3 0.609 4.576 3.960 0.013 0.000 0.294 114 G C -1.924 172.758 174.900 -0.363 0.000 1.393 114 G CA -0.706 44.289 45.100 -0.175 0.000 0.796 114 G HN 0.157 nan 8.290 nan 0.000 0.494 115 I N 0.029 120.496 120.570 -0.172 0.000 2.545 115 I HA 0.596 4.774 4.170 0.013 0.000 0.292 115 I C -0.741 175.340 176.117 -0.059 0.000 1.040 115 I CA -1.250 59.960 61.300 -0.150 0.000 1.068 115 I CB 2.239 40.178 38.000 -0.101 0.000 1.251 115 I HN 0.383 nan 8.210 nan 0.000 0.424 116 V N 5.617 125.496 119.914 -0.059 0.000 2.540 116 V HA 0.663 4.790 4.120 0.013 0.000 0.302 116 V C -0.085 176.005 176.094 -0.007 0.000 1.035 116 V CA 0.008 62.295 62.300 -0.022 0.000 0.873 116 V CB 2.146 33.954 31.823 -0.026 0.000 0.992 116 V HN 0.925 nan 8.190 nan 0.000 0.428 117 T N 3.491 118.052 114.554 0.012 0.000 2.940 117 T HA 0.412 4.769 4.350 0.013 0.000 0.288 117 T C 0.821 175.534 174.700 0.022 0.000 1.045 117 T CA -0.265 61.842 62.100 0.011 0.000 1.018 117 T CB 1.505 70.385 68.868 0.019 0.000 1.151 117 T HN 0.629 nan 8.240 nan 0.000 0.529 118 L N 1.146 122.372 121.223 0.005 0.000 2.079 118 L HA 0.009 4.357 4.340 0.013 0.000 0.210 118 L C 2.452 179.342 176.870 0.033 0.000 1.081 118 L CA 2.211 57.060 54.840 0.015 0.000 0.752 118 L CB -1.556 40.496 42.059 -0.012 0.000 0.896 118 L HN 0.953 nan 8.230 nan 0.000 0.433 119 T N -0.405 114.168 114.554 0.031 0.000 2.746 119 T HA -0.155 4.203 4.350 0.013 0.000 0.267 119 T C 1.463 176.200 174.700 0.062 0.000 1.039 119 T CA 1.513 63.636 62.100 0.039 0.000 1.142 119 T CB -0.362 68.530 68.868 0.039 0.000 0.866 119 T HN 0.427 nan 8.240 nan 0.000 0.444 120 D N 1.243 121.688 120.400 0.075 0.000 2.117 120 D HA -0.010 4.638 4.640 0.013 0.000 0.197 120 D C 2.075 178.486 176.300 0.185 0.000 0.987 120 D CA 0.838 54.907 54.000 0.115 0.000 0.829 120 D CB -0.319 40.531 40.800 0.083 0.000 0.961 120 D HN 0.341 nan 8.370 nan 0.000 0.460 121 L N 1.123 122.432 121.223 0.143 0.000 2.240 121 L HA -0.080 4.268 4.340 0.013 0.000 0.211 121 L C 2.468 179.437 176.870 0.165 0.000 1.106 121 L CA 0.734 55.683 54.840 0.181 0.000 0.793 121 L CB -0.476 41.650 42.059 0.112 0.000 0.927 121 L HN 0.010 nan 8.230 nan 0.000 0.446 122 S N 0.254 116.007 115.700 0.089 0.000 2.440 122 S HA -0.222 4.256 4.470 0.013 0.000 0.240 122 S C 1.969 176.555 174.600 -0.024 0.000 1.014 122 S CA 0.996 59.216 58.200 0.033 0.000 0.980 122 S CB -0.402 62.807 63.200 0.016 0.000 0.775 122 S HN 0.463 nan 8.310 nan 0.000 0.499 123 R N -0.741 119.714 120.500 -0.076 0.000 2.275 123 R HA 0.146 4.494 4.340 0.013 0.000 0.199 123 R C 0.646 176.587 176.300 -0.599 0.000 0.989 123 R CA 0.871 56.752 56.100 -0.366 0.000 1.016 123 R CB -0.110 29.859 30.300 -0.552 0.000 0.918 123 R HN 0.617 nan 8.270 nan 0.000 0.473 124 Y N -0.624 119.683 120.300 0.010 0.000 2.527 124 Y HA 0.309 4.867 4.550 0.014 0.000 0.247 124 Y C 0.516 176.418 175.900 0.002 0.000 1.138 124 Y CA -0.378 57.727 58.100 0.008 0.000 1.228 124 Y CB 0.666 39.136 38.460 0.017 0.000 1.252 124 Y HN -0.173 nan 8.280 nan 0.000 0.531 125 L N 0.446 121.736 121.223 0.112 0.000 2.352 125 L HA 0.452 4.799 4.340 0.013 0.000 0.269 125 L C 0.641 177.527 176.870 0.027 0.000 1.034 125 L CA -1.099 53.782 54.840 0.070 0.000 0.806 125 L CB 1.402 43.502 42.059 0.070 0.000 1.244 125 L HN 0.063 nan 8.230 nan 0.000 0.447 126 S N 0.507 116.217 115.700 0.017 0.000 2.593 126 S HA 0.145 4.622 4.470 0.013 0.000 0.269 126 S C 0.927 175.531 174.600 0.006 0.000 1.334 126 S CA -0.467 57.735 58.200 0.003 0.000 1.015 126 S CB 1.179 64.378 63.200 -0.002 0.000 0.912 126 S HN 0.722 nan 8.310 nan 0.000 0.541 127 R N 1.056 121.556 120.500 0.000 0.000 2.096 127 R HA -0.109 4.238 4.340 0.013 0.000 0.235 127 R C 2.276 178.581 176.300 0.008 0.000 1.127 127 R CA 1.510 57.611 56.100 0.003 0.000 0.968 127 R CB -1.046 29.253 30.300 -0.001 0.000 0.861 127 R HN 0.852 nan 8.270 nan 0.000 0.440 128 A N -0.282 122.543 122.820 0.007 0.000 1.902 128 A HA -0.163 4.165 4.320 0.013 0.000 0.217 128 A C 2.179 179.773 177.584 0.017 0.000 1.181 128 A CA 1.858 53.901 52.037 0.010 0.000 0.623 128 A CB -0.770 18.234 19.000 0.007 0.000 0.818 128 A HN 0.455 nan 8.150 nan 0.000 0.443 129 S N -0.613 115.098 115.700 0.019 0.000 2.383 129 S HA -0.073 4.405 4.470 0.013 0.000 0.227 129 S C 1.891 176.510 174.600 0.032 0.000 1.026 129 S CA 1.224 59.440 58.200 0.028 0.000 0.981 129 S CB -0.497 62.722 63.200 0.032 0.000 0.818 129 S HN 0.489 nan 8.310 nan 0.000 0.472 130 I N 0.939 121.526 120.570 0.028 0.000 2.179 130 I HA -0.155 4.022 4.170 0.013 0.000 0.242 130 I C 2.535 178.669 176.117 0.028 0.000 1.088 130 I CA 1.445 62.762 61.300 0.028 0.000 1.357 130 I CB -0.812 37.201 38.000 0.021 0.000 1.051 130 I HN 0.298 nan 8.210 nan 0.000 0.409 131 T N -0.206 114.362 114.554 0.024 0.000 2.759 131 T HA -0.246 4.112 4.350 0.013 0.000 0.269 131 T C 1.526 176.245 174.700 0.031 0.000 1.042 131 T CA 1.947 64.062 62.100 0.025 0.000 1.140 131 T CB -0.398 68.482 68.868 0.019 0.000 0.864 131 T HN 0.416 nan 8.240 nan 0.000 0.455 132 D N 0.884 121.303 120.400 0.031 0.000 2.104 132 D HA -0.076 4.572 4.640 0.013 0.000 0.194 132 D C 1.968 178.294 176.300 0.044 0.000 0.994 132 D CA 1.022 55.042 54.000 0.034 0.000 0.830 132 D CB -0.339 40.480 40.800 0.032 0.000 0.959 132 D HN 0.380 nan 8.370 nan 0.000 0.452 133 I N -0.048 120.549 120.570 0.045 0.000 2.226 133 I HA -0.234 3.944 4.170 0.013 0.000 0.245 133 I C 2.396 178.556 176.117 0.072 0.000 1.100 133 I CA 0.636 61.968 61.300 0.052 0.000 1.374 133 I CB -0.226 37.798 38.000 0.040 0.000 1.057 133 I HN 0.152 nan 8.210 nan 0.000 0.413 134 L N 0.090 121.351 121.223 0.063 0.000 2.017 134 L HA -0.225 4.123 4.340 0.013 0.000 0.208 134 L C 2.542 179.469 176.870 0.095 0.000 1.073 134 L CA 1.366 56.256 54.840 0.083 0.000 0.745 134 L CB -0.470 41.623 42.059 0.056 0.000 0.894 134 L HN 0.255 nan 8.230 nan 0.000 0.432 135 L N -1.133 120.129 121.223 0.064 0.000 2.017 135 L HA -0.200 4.147 4.340 0.013 0.000 0.208 135 L C 2.705 179.609 176.870 0.055 0.000 1.073 135 L CA 1.181 56.051 54.840 0.050 0.000 0.745 135 L CB -0.468 41.612 42.059 0.035 0.000 0.894 135 L HN 0.178 nan 8.230 nan 0.000 0.432 136 S N -1.514 114.225 115.700 0.066 0.000 2.399 136 S HA -0.239 4.239 4.470 0.013 0.000 0.231 136 S C 1.912 176.570 174.600 0.095 0.000 1.022 136 S CA 1.191 59.431 58.200 0.066 0.000 0.983 136 S CB -0.384 62.852 63.200 0.060 0.000 0.803 136 S HN 0.491 nan 8.310 nan 0.000 0.480 137 H N 1.477 120.560 119.070 0.023 0.000 2.423 137 H HA 0.113 4.676 4.556 0.012 0.000 0.297 137 H C 2.184 177.531 175.328 0.032 0.000 1.075 137 H CA 1.666 57.731 56.048 0.028 0.000 1.342 137 H CB -0.022 29.755 29.762 0.025 0.000 1.395 137 H HN 0.249 nan 8.280 nan 0.000 0.530 138 R N -0.491 119.986 120.500 -0.038 0.000 2.080 138 R HA -0.059 4.288 4.340 0.013 0.000 0.222 138 R C 2.005 178.268 176.300 -0.061 0.000 1.107 138 R CA 1.619 57.666 56.100 -0.088 0.000 0.980 138 R CB -0.079 30.211 30.300 -0.017 0.000 0.879 138 R HN 0.519 nan 8.270 nan 0.000 0.439 139 T N -1.745 112.798 114.554 -0.018 0.000 3.035 139 T HA 0.132 4.490 4.350 0.013 0.000 0.259 139 T C 0.499 175.199 174.700 0.001 0.000 1.078 139 T CA 0.261 62.357 62.100 -0.006 0.000 1.132 139 T CB 0.168 69.040 68.868 0.008 0.000 0.900 139 T HN 0.086 nan 8.240 nan 0.000 0.480 140 K N 1.004 121.409 120.400 0.007 0.000 2.208 140 K HA 0.646 4.973 4.320 0.013 0.000 0.247 140 K C -1.567 175.055 176.600 0.036 0.000 0.953 140 K CA -0.836 55.466 56.287 0.025 0.000 0.837 140 K CB 1.799 34.320 32.500 0.035 0.000 1.131 140 K HN 0.078 nan 8.250 nan 0.000 0.431 141 D N 0.233 120.670 120.400 0.063 0.000 2.619 141 D HA 0.133 4.781 4.640 0.013 0.000 0.241 141 D C -1.386 175.013 176.300 0.165 0.000 1.087 141 D CA -0.646 53.420 54.000 0.112 0.000 0.851 141 D CB 0.823 41.686 40.800 0.106 0.000 1.474 141 D HN 0.330 nan 8.370 nan 0.000 0.478 142 Y N 2.353 122.704 120.300 0.086 0.000 2.811 142 Y HA 0.085 4.641 4.550 0.011 0.000 0.334 142 Y C -0.140 175.850 175.900 0.149 0.000 1.247 142 Y CA 0.438 58.582 58.100 0.073 0.000 1.526 142 Y CB 0.528 39.019 38.460 0.052 0.000 1.284 142 Y HN 0.279 nan 8.280 nan 0.000 0.586 143 Q N 5.452 124.982 119.800 -0.449 0.000 2.322 143 Q HA 0.106 4.454 4.340 0.013 0.000 0.256 143 Q C -0.996 174.769 176.000 -0.392 0.000 0.960 143 Q CA -0.365 55.274 55.803 -0.274 0.000 0.934 143 Q CB 0.338 28.936 28.738 -0.234 0.000 1.200 143 Q HN 0.653 nan 8.270 nan 0.000 0.435 144 H N 2.233 121.186 119.070 -0.195 0.000 3.109 144 H HA 0.188 4.753 4.556 0.015 0.000 0.266 144 H C 0.048 175.332 175.328 -0.072 0.000 1.334 144 H CA -0.102 55.889 56.048 -0.094 0.000 1.456 144 H CB -0.271 29.477 29.762 -0.024 0.000 1.587 144 H HN 0.355 nan 8.280 nan 0.000 0.500 145 L N 1.916 123.106 121.223 -0.054 0.000 2.490 145 L HA -0.038 4.309 4.340 0.013 0.000 0.274 145 L C 0.701 177.560 176.870 -0.018 0.000 1.201 145 L CA -0.237 54.581 54.840 -0.037 0.000 0.869 145 L CB 0.420 42.439 42.059 -0.066 0.000 1.123 145 L HN 0.639 nan 8.230 nan 0.000 0.484 146 C N 6.560 125.845 119.300 -0.025 0.000 2.648 146 C HA 0.132 4.599 4.460 0.013 0.000 0.419 146 C C -0.278 174.597 174.990 -0.192 0.000 1.352 146 C CA -1.222 57.736 59.018 -0.101 0.000 1.816 146 C CB 0.117 27.824 27.740 -0.055 0.000 2.598 146 C HN 0.681 nan 8.230 nan 0.000 0.598 147 P HA -0.078 nan 4.420 nan 0.000 0.225 147 P C 1.202 178.348 177.300 -0.257 0.000 1.156 147 P CA 1.272 64.208 63.100 -0.273 0.000 0.787 147 P CB 0.073 31.601 31.700 -0.286 0.000 0.802 148 K N 0.480 120.661 120.400 -0.364 0.000 2.076 148 K HA -0.073 4.255 4.320 0.013 0.000 0.204 148 K C 1.994 178.548 176.600 -0.078 0.000 1.051 148 K CA 1.843 58.024 56.287 -0.176 0.000 0.949 148 K CB -0.223 32.209 32.500 -0.114 0.000 0.726 148 K HN 0.245 nan 8.250 nan 0.000 0.443 149 C N -2.224 117.035 119.300 -0.068 0.000 3.019 149 C HA 0.526 4.994 4.460 0.013 0.000 0.295 149 C C 1.637 176.609 174.990 -0.031 0.000 1.256 149 C CA 0.021 59.022 59.018 -0.028 0.000 1.706 149 C CB -0.188 27.551 27.740 -0.003 0.000 2.153 149 C HN 0.644 nan 8.230 nan 0.000 0.618 150 G N 1.372 110.142 108.800 -0.050 0.000 2.196 150 G HA2 -0.323 3.644 3.960 0.013 0.000 0.268 150 G HA3 -0.323 3.644 3.960 0.013 0.000 0.268 150 G C 0.834 175.719 174.900 -0.024 0.000 0.975 150 G CA 1.553 46.630 45.100 -0.039 0.000 0.648 150 G HN 1.552 nan 8.290 nan 0.000 0.538 151 V N -2.485 117.420 119.914 -0.015 0.000 3.359 151 V HA 0.659 4.787 4.120 0.013 0.000 0.245 151 V C 1.626 177.720 176.094 -0.001 0.000 1.247 151 V CA 1.146 63.441 62.300 -0.007 0.000 1.145 151 V CB -0.332 31.491 31.823 -0.001 0.000 0.906 151 V HN 1.102 nan 8.190 nan 0.000 0.464 152 G N 1.300 110.104 108.800 0.007 0.000 2.606 152 G HA2 0.501 4.469 3.960 0.013 0.000 0.252 152 G HA3 0.501 4.469 3.960 0.013 0.000 0.252 152 G C -0.406 174.511 174.900 0.028 0.000 1.206 152 G CA 0.387 45.501 45.100 0.024 0.000 0.861 152 G HN 1.157 nan 8.290 nan 0.000 0.561 153 V N -0.956 118.986 119.914 0.046 0.000 2.555 153 V HA 0.612 4.740 4.120 0.013 0.000 0.302 153 V C 0.086 176.245 176.094 0.109 0.000 1.038 153 V CA -1.263 61.073 62.300 0.061 0.000 0.887 153 V CB 1.555 33.404 31.823 0.044 0.000 0.991 153 V HN 0.595 nan 8.190 nan 0.000 0.434 154 L N 3.857 125.173 121.223 0.156 0.000 2.361 154 L HA 0.482 4.830 4.340 0.013 0.000 0.278 154 L C 0.279 177.306 176.870 0.261 0.000 1.113 154 L CA 0.160 55.137 54.840 0.229 0.000 0.849 154 L CB 0.271 42.492 42.059 0.269 0.000 1.155 154 L HN 0.695 nan 8.230 nan 0.000 0.452 155 E N 4.351 124.664 120.200 0.188 0.000 2.212 155 E HA 0.441 4.798 4.350 0.013 0.000 0.268 155 E C -2.431 174.074 176.600 -0.159 0.000 0.902 155 E CA -2.240 54.211 56.400 0.084 0.000 0.779 155 E CB 1.878 31.595 29.700 0.030 0.000 1.172 155 E HN 0.240 nan 8.360 nan 0.000 0.409 156 P HA 0.084 nan 4.420 nan 0.000 0.271 156 P C -0.615 176.215 177.300 -0.783 0.000 1.216 156 P CA -0.220 62.236 63.100 -1.074 0.000 0.776 156 P CB 0.601 31.608 31.700 -1.155 0.000 0.881 157 V N 4.515 123.965 119.914 -0.773 0.000 2.378 157 V HA 0.317 4.444 4.120 0.013 0.000 0.288 157 V C -0.503 175.287 176.094 -0.506 0.000 1.016 157 V CA -0.428 61.601 62.300 -0.452 0.000 0.840 157 V CB 0.283 31.951 31.823 -0.259 0.000 0.994 157 V HN 0.417 nan 8.190 nan 0.000 0.431 158 Y N 3.427 123.643 120.300 -0.141 0.000 2.453 158 Y HA 0.438 4.996 4.550 0.013 0.000 0.326 158 Y C 0.953 176.802 175.900 -0.085 0.000 1.186 158 Y CA -0.574 57.456 58.100 -0.117 0.000 1.200 158 Y CB 1.163 39.561 38.460 -0.102 0.000 1.247 158 Y HN 0.748 nan 8.280 nan 0.000 0.482 159 N N -0.320 118.441 118.700 0.102 0.000 2.604 159 N HA 0.147 4.895 4.740 0.013 0.000 0.297 159 N C 0.464 175.995 175.510 0.035 0.000 1.266 159 N CA -0.531 52.542 53.050 0.038 0.000 0.961 159 N CB 0.848 39.339 38.487 0.007 0.000 1.166 159 N HN 0.816 nan 8.380 nan 0.000 0.601 160 E N 0.006 120.210 120.200 0.008 0.000 2.267 160 E HA -0.212 4.145 4.350 0.013 0.000 0.197 160 E C 0.857 177.447 176.600 -0.016 0.000 0.998 160 E CA 1.170 57.566 56.400 -0.006 0.000 0.830 160 E CB -0.248 29.446 29.700 -0.011 0.000 0.751 160 E HN 0.549 nan 8.360 nan 0.000 0.491 161 K N -0.115 120.280 120.400 -0.009 0.000 2.393 161 K HA 0.144 4.471 4.320 0.013 0.000 0.193 161 K C 1.032 177.617 176.600 -0.026 0.000 1.026 161 K CA 0.422 56.697 56.287 -0.019 0.000 1.064 161 K CB 0.602 33.093 32.500 -0.014 0.000 0.833 161 K HN 0.309 nan 8.250 nan 0.000 0.521 162 G N 2.158 110.952 108.800 -0.011 0.000 2.132 162 G HA2 -0.255 3.712 3.960 0.013 0.000 0.234 162 G HA3 -0.255 3.712 3.960 0.013 0.000 0.234 162 G C -0.557 174.416 174.900 0.120 0.000 0.989 162 G CA -0.223 44.850 45.100 -0.046 0.000 0.676 162 G HN 0.360 nan 8.290 nan 0.000 0.522 163 E N -0.247 120.024 120.200 0.118 0.000 2.283 163 E HA 0.496 4.854 4.350 0.013 0.000 0.278 163 E C 0.591 177.237 176.600 0.077 0.000 1.027 163 E CA -0.695 55.755 56.400 0.083 0.000 0.843 163 E CB 1.359 31.063 29.700 0.008 0.000 1.062 163 E HN 0.372 nan 8.360 nan 0.000 0.401 164 I N 3.972 124.523 120.570 -0.032 0.000 2.452 164 I HA -0.050 4.128 4.170 0.013 0.000 0.287 164 I C 1.296 177.296 176.117 -0.195 0.000 1.079 164 I CA -0.008 61.120 61.300 -0.287 0.000 1.387 164 I CB 0.492 38.283 38.000 -0.348 0.000 1.404 164 I HN 0.396 nan 8.210 nan 0.000 0.522 165 K N 5.640 125.904 120.400 -0.228 0.000 2.141 165 K HA 0.204 4.531 4.320 0.013 0.000 0.202 165 K C 0.238 176.761 176.600 -0.129 0.000 1.045 165 K CA 0.936 57.141 56.287 -0.136 0.000 0.971 165 K CB 0.261 32.693 32.500 -0.114 0.000 0.795 165 K HN 0.592 nan 8.250 nan 0.000 0.459 166 V N -2.704 117.085 119.914 -0.209 0.000 3.232 166 V HA 0.549 4.677 4.120 0.013 0.000 0.303 166 V C -1.444 174.486 176.094 -0.273 0.000 1.311 166 V CA -1.275 60.946 62.300 -0.132 0.000 1.061 166 V CB 1.834 33.598 31.823 -0.098 0.000 1.085 166 V HN -0.065 nan 8.190 nan 0.000 0.447 167 F N 1.460 121.344 119.950 -0.110 0.000 2.426 167 F HA 0.790 5.325 4.527 0.014 0.000 0.348 167 F C 0.330 176.099 175.800 -0.053 0.000 1.124 167 F CA -0.294 57.653 58.000 -0.089 0.000 1.008 167 F CB 1.695 40.663 39.000 -0.053 0.000 1.139 167 F HN 0.654 nan 8.300 nan 0.000 0.452 168 R N 3.212 123.745 120.500 0.055 0.000 2.514 168 R HA 0.528 4.876 4.340 0.013 0.000 0.301 168 R C -0.824 175.544 176.300 0.113 0.000 0.962 168 R CA -0.653 55.478 56.100 0.052 0.000 0.882 168 R CB 1.376 31.664 30.300 -0.020 0.000 1.143 168 R HN 0.832 nan 8.270 nan 0.000 0.452 169 C N 3.243 122.640 119.300 0.162 0.000 2.642 169 C HA 0.040 4.508 4.460 0.013 0.000 0.420 169 C C 2.031 177.076 174.990 0.090 0.000 1.349 169 C CA 0.392 59.503 59.018 0.156 0.000 1.821 169 C CB 0.060 27.913 27.740 0.189 0.000 2.637 169 C HN 1.000 nan 8.230 nan 0.000 0.605 170 S N 3.677 119.421 115.700 0.074 0.000 2.428 170 S HA -0.097 4.381 4.470 0.013 0.000 0.230 170 S C 0.771 175.396 174.600 0.042 0.000 1.014 170 S CA 0.408 58.638 58.200 0.049 0.000 0.957 170 S CB -0.512 62.715 63.200 0.044 0.000 0.784 170 S HN 0.890 nan 8.310 nan 0.000 0.499 171 N N 3.748 122.476 118.700 0.047 0.000 2.414 171 N HA 0.150 4.898 4.740 0.013 0.000 0.268 171 N C -1.984 173.548 175.510 0.037 0.000 1.286 171 N CA -1.547 51.525 53.050 0.038 0.000 0.896 171 N CB 1.113 39.623 38.487 0.039 0.000 1.093 171 N HN 0.075 nan 8.380 nan 0.000 0.480 172 P HA -0.038 nan 4.420 nan 0.000 0.218 172 P C 0.451 177.767 177.300 0.025 0.000 1.149 172 P CA 1.002 64.116 63.100 0.024 0.000 0.817 172 P CB 0.195 31.906 31.700 0.018 0.000 0.785 173 A N -2.219 120.617 122.820 0.026 0.000 2.235 173 A HA 0.033 4.361 4.320 0.013 0.000 0.208 173 A C 0.940 178.544 177.584 0.034 0.000 1.172 173 A CA 0.288 52.340 52.037 0.026 0.000 0.786 173 A CB -1.067 17.946 19.000 0.021 0.000 0.804 173 A HN 0.316 nan 8.150 nan 0.000 0.479 174 C N 0.262 119.589 119.300 0.044 0.000 2.561 174 C HA 0.588 5.055 4.460 0.013 0.000 0.319 174 C C 0.135 175.170 174.990 0.074 0.000 1.198 174 C CA -0.184 58.873 59.018 0.064 0.000 1.665 174 C CB 1.519 29.305 27.740 0.076 0.000 2.258 174 C HN 0.591 nan 8.230 nan 0.000 0.493 175 D N 1.579 122.032 120.400 0.089 0.000 2.462 175 D HA 0.064 4.711 4.640 0.013 0.000 0.221 175 D C -0.183 176.169 176.300 0.087 0.000 1.173 175 D CA -0.155 53.886 54.000 0.069 0.000 0.831 175 D CB -0.444 40.383 40.800 0.045 0.000 1.001 175 D HN 0.604 nan 8.370 nan 0.000 0.499 176 Y N 2.550 122.864 120.300 0.024 0.000 2.411 176 Y HA 0.297 4.859 4.550 0.020 0.000 0.333 176 Y C 0.247 176.169 175.900 0.035 0.000 1.186 176 Y CA 0.040 58.158 58.100 0.031 0.000 1.381 176 Y CB 0.582 39.064 38.460 0.037 0.000 1.273 176 Y HN 0.151 nan 8.280 nan 0.000 0.546 177 E N 3.968 123.690 120.200 -0.796 0.000 2.390 177 E HA 0.483 4.841 4.350 0.013 0.000 0.280 177 E C -1.937 174.280 176.600 -0.638 0.000 0.992 177 E CA -1.092 55.015 56.400 -0.488 0.000 0.790 177 E CB 2.072 31.652 29.700 -0.200 0.000 1.248 177 E HN 0.684 nan 8.360 nan 0.000 0.447 178 E N 0.000 120.045 120.200 -0.258 0.000 2.725 178 E HA 0.000 4.358 4.350 0.013 0.000 0.291 178 E CA 0.000 56.323 56.400 -0.129 0.000 0.976 178 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440