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 3ifv_1_A DATA FIRST_RESID 2 DATA SEQUENCE FKAIVSAATL RDALDSVSVL VDECKIRXXX ESLSIRAVDP ANVGMVDLTL DATA SEQUENCE DAAAFESYXX XXXVIGVNLS RLEEVAGMAX XXXLIHLTXX XXXXXLNIRI DATA SEQUENCE DGLSYTLXXX DPDSXXXXPD IPDLDLAANI VLEGTHLDRG IKAADMVSDH DATA SEQUENCE IRLRVDGAEE TFHIEAEGDT DDVDLSLPPA DLISIEAGAA DSLFSLDYLK DATA SEQUENCE DMNKAIPTDA EVTVELGEEF PVKLHYQIAE GMGTITYMLA PR 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.751 175.800 -0.081 0.000 0.967 2 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 2 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 3 K N 4.011 123.853 120.400 -0.930 0.000 2.571 3 K HA 0.875 5.202 4.320 0.011 0.000 0.252 3 K C -2.231 173.808 176.600 -0.935 0.000 0.956 3 K CA -0.333 55.484 56.287 -0.782 0.000 0.822 3 K CB 1.740 34.042 32.500 -0.330 0.000 1.286 3 K HN 1.077 nan 8.250 nan 0.000 0.439 4 A N 4.413 126.817 122.820 -0.692 0.000 2.556 4 A HA 0.780 5.106 4.320 0.011 0.000 0.294 4 A C -1.378 176.147 177.584 -0.098 0.000 1.091 4 A CA -0.845 50.994 52.037 -0.329 0.000 0.704 4 A CB 1.238 20.153 19.000 -0.142 0.000 1.300 4 A HN 0.638 nan 8.150 nan 0.000 0.406 5 I N 1.764 122.340 120.570 0.010 0.000 2.476 5 I HA 0.417 4.593 4.170 0.011 0.000 0.281 5 I C -0.991 175.141 176.117 0.025 0.000 1.040 5 I CA -0.648 60.565 61.300 -0.145 0.000 1.094 5 I CB 1.596 39.423 38.000 -0.287 0.000 1.219 5 I HN 0.440 nan 8.210 nan 0.000 0.450 6 V N 5.347 125.261 119.914 0.001 0.000 2.680 6 V HA 0.435 4.561 4.120 0.011 0.000 0.309 6 V C 0.193 176.234 176.094 -0.089 0.000 1.052 6 V CA -0.311 61.957 62.300 -0.053 0.000 0.908 6 V CB 2.345 34.116 31.823 -0.087 0.000 1.001 6 V HN 0.750 nan 8.190 nan 0.000 0.431 7 S N 4.607 120.233 115.700 -0.123 0.000 2.575 7 S HA 0.202 4.678 4.470 0.011 0.000 0.295 7 S C 1.493 176.046 174.600 -0.079 0.000 1.267 7 S CA 0.401 58.546 58.200 -0.091 0.000 1.074 7 S CB 0.773 63.909 63.200 -0.106 0.000 0.829 7 S HN 1.468 nan 8.310 nan 0.000 0.497 8 A N 5.638 128.432 122.820 -0.043 0.000 1.892 8 A HA -0.053 4.274 4.320 0.011 0.000 0.218 8 A C 2.382 179.943 177.584 -0.039 0.000 1.188 8 A CA 2.074 54.093 52.037 -0.030 0.000 0.631 8 A CB -1.344 17.648 19.000 -0.013 0.000 0.822 8 A HN 1.249 nan 8.150 nan 0.000 0.447 9 A N -1.944 120.852 122.820 -0.040 0.000 2.014 9 A HA 0.033 4.360 4.320 0.011 0.000 0.218 9 A C 2.230 179.785 177.584 -0.049 0.000 1.163 9 A CA 2.011 54.026 52.037 -0.036 0.000 0.652 9 A CB -0.825 18.158 19.000 -0.029 0.000 0.808 9 A HN 0.422 nan 8.150 nan 0.000 0.449 10 T N -0.322 114.184 114.554 -0.079 0.000 2.896 10 T HA -0.023 4.333 4.350 0.011 0.000 0.263 10 T C 1.787 176.414 174.700 -0.120 0.000 1.050 10 T CA 1.338 63.371 62.100 -0.113 0.000 1.140 10 T CB -0.199 68.564 68.868 -0.174 0.000 0.877 10 T HN 0.347 nan 8.240 nan 0.000 0.457 11 L N 0.943 122.096 121.223 -0.115 0.000 2.156 11 L HA 0.150 4.496 4.340 0.011 0.000 0.208 11 L C 2.380 179.227 176.870 -0.039 0.000 1.095 11 L CA 1.496 56.285 54.840 -0.085 0.000 0.770 11 L CB -0.252 41.773 42.059 -0.057 0.000 0.914 11 L HN 0.007 nan 8.230 nan 0.000 0.439 12 R N -0.400 120.082 120.500 -0.030 0.000 2.092 12 R HA -0.114 4.232 4.340 0.011 0.000 0.231 12 R C 1.773 178.073 176.300 0.001 0.000 1.119 12 R CA 1.419 57.512 56.100 -0.012 0.000 0.970 12 R CB -0.413 29.880 30.300 -0.012 0.000 0.864 12 R HN 0.421 nan 8.270 nan 0.000 0.440 13 D N 0.524 120.923 120.400 -0.002 0.000 2.144 13 D HA -0.073 4.573 4.640 0.011 0.000 0.200 13 D C 1.778 178.099 176.300 0.034 0.000 0.978 13 D CA 1.216 55.233 54.000 0.027 0.000 0.833 13 D CB -0.113 40.703 40.800 0.028 0.000 0.961 13 D HN 0.195 nan 8.370 nan 0.000 0.470 14 A N 0.958 123.774 122.820 -0.006 0.000 1.851 14 A HA -0.143 4.183 4.320 0.011 0.000 0.216 14 A C 2.373 179.960 177.584 0.005 0.000 1.195 14 A CA 1.073 53.098 52.037 -0.019 0.000 0.622 14 A CB -0.885 18.088 19.000 -0.044 0.000 0.831 14 A HN 0.220 nan 8.150 nan 0.000 0.444 15 L N -0.753 120.477 121.223 0.012 0.000 2.217 15 L HA -0.134 4.212 4.340 0.011 0.000 0.211 15 L C 2.295 179.189 176.870 0.041 0.000 1.107 15 L CA 1.271 56.125 54.840 0.024 0.000 0.783 15 L CB -0.624 41.446 42.059 0.017 0.000 0.919 15 L HN 0.394 nan 8.230 nan 0.000 0.442 16 D N 0.311 120.740 120.400 0.048 0.000 2.104 16 D HA -0.196 4.450 4.640 0.011 0.000 0.194 16 D C 2.360 178.730 176.300 0.117 0.000 0.994 16 D CA 1.736 55.777 54.000 0.068 0.000 0.830 16 D CB 0.084 40.921 40.800 0.062 0.000 0.959 16 D HN 0.275 nan 8.370 nan 0.000 0.452 17 S N -0.710 115.076 115.700 0.143 0.000 2.383 17 S HA -0.159 4.318 4.470 0.011 0.000 0.229 17 S C 2.178 176.914 174.600 0.228 0.000 1.030 17 S CA 1.647 59.983 58.200 0.227 0.000 1.002 17 S CB -0.722 62.529 63.200 0.085 0.000 0.829 17 S HN 0.152 nan 8.310 nan 0.000 0.467 18 V N 1.201 121.188 119.914 0.121 0.000 2.535 18 V HA -0.021 4.105 4.120 0.011 0.000 0.246 18 V C 2.908 179.066 176.094 0.107 0.000 1.045 18 V CA 1.530 63.899 62.300 0.114 0.000 1.058 18 V CB -1.148 30.710 31.823 0.058 0.000 0.689 18 V HN 0.623 nan 8.190 nan 0.000 0.461 19 S N -0.002 115.747 115.700 0.082 0.000 2.383 19 S HA -0.198 4.279 4.470 0.011 0.000 0.229 19 S C 2.079 176.712 174.600 0.055 0.000 1.030 19 S CA 1.697 59.932 58.200 0.058 0.000 1.002 19 S CB -0.291 62.935 63.200 0.043 0.000 0.829 19 S HN 0.310 nan 8.310 nan 0.000 0.467 20 V N 1.359 121.318 119.914 0.075 0.000 2.370 20 V HA -0.195 3.931 4.120 0.011 0.000 0.252 20 V C 2.074 178.190 176.094 0.037 0.000 1.068 20 V CA 1.978 64.309 62.300 0.052 0.000 1.061 20 V CB -0.409 31.462 31.823 0.079 0.000 0.656 20 V HN 0.519 nan 8.190 nan 0.000 0.455 21 L N -0.949 120.324 121.223 0.083 0.000 2.556 21 L HA 0.242 4.588 4.340 0.011 0.000 0.226 21 L C 0.144 177.059 176.870 0.074 0.000 1.089 21 L CA 0.184 55.078 54.840 0.090 0.000 0.864 21 L CB 0.859 43.004 42.059 0.143 0.000 1.067 21 L HN 0.385 nan 8.230 nan 0.000 0.477 22 V N -6.558 113.392 119.914 0.059 0.000 3.167 22 V HA 0.341 4.467 4.120 0.011 0.000 0.293 22 V C -0.632 175.483 176.094 0.036 0.000 1.379 22 V CA -0.876 61.453 62.300 0.048 0.000 1.019 22 V CB 1.780 33.635 31.823 0.054 0.000 1.115 22 V HN -0.178 nan 8.190 nan 0.000 0.442 23 D N 0.923 121.339 120.400 0.028 0.000 2.347 23 D HA 0.185 4.831 4.640 0.011 0.000 0.213 23 D C 0.443 176.758 176.300 0.025 0.000 0.985 23 D CA 1.337 55.351 54.000 0.023 0.000 0.879 23 D CB 0.774 41.584 40.800 0.018 0.000 0.919 23 D HN 0.868 nan 8.370 nan 0.000 0.526 24 E N -0.565 119.652 120.200 0.028 0.000 2.413 24 E HA 0.489 4.845 4.350 0.011 0.000 0.277 24 E C -1.435 175.181 176.600 0.028 0.000 0.958 24 E CA -0.857 55.559 56.400 0.027 0.000 0.779 24 E CB 2.218 31.933 29.700 0.025 0.000 1.278 24 E HN 0.126 nan 8.360 nan 0.000 0.456 25 C N 0.621 119.936 119.300 0.024 0.000 3.275 25 C HA 0.574 5.040 4.460 0.011 0.000 0.340 25 C C -1.774 173.224 174.990 0.013 0.000 1.366 25 C CA -0.989 58.041 59.018 0.021 0.000 1.227 25 C CB 0.873 28.628 27.740 0.025 0.000 1.512 25 C HN 0.773 nan 8.230 nan 0.000 0.461 26 K N 1.625 122.030 120.400 0.008 0.000 2.263 26 K HA 0.667 4.994 4.320 0.011 0.000 0.272 26 K C -0.808 175.785 176.600 -0.012 0.000 1.033 26 K CA -0.099 56.187 56.287 -0.002 0.000 0.884 26 K CB 1.057 33.555 32.500 -0.003 0.000 1.107 26 K HN 0.592 nan 8.250 nan 0.000 0.460 27 I N 3.186 123.741 120.570 -0.025 0.000 2.385 27 I HA 0.370 4.546 4.170 0.011 0.000 0.294 27 I C 0.333 176.407 176.117 -0.072 0.000 0.988 27 I CA -0.565 60.708 61.300 -0.044 0.000 1.265 27 I CB 1.265 39.234 38.000 -0.052 0.000 1.388 27 I HN 0.434 nan 8.210 nan 0.000 0.480 33 S N -0.553 115.203 115.700 0.093 0.000 2.597 33 S HA 0.590 5.066 4.470 0.011 0.000 0.274 33 S C -1.449 173.170 174.600 0.032 0.000 1.132 33 S CA -0.922 57.263 58.200 -0.025 0.000 0.835 33 S CB 1.506 64.700 63.200 -0.010 0.000 1.092 33 S HN 0.066 nan 8.310 nan 0.000 0.457 34 L N 2.261 123.488 121.223 0.006 0.000 2.325 34 L HA 0.864 5.210 4.340 0.011 0.000 0.278 34 L C -0.420 176.474 176.870 0.040 0.000 1.023 34 L CA -0.085 54.801 54.840 0.076 0.000 0.811 34 L CB 1.813 43.989 42.059 0.196 0.000 1.249 34 L HN 1.157 nan 8.230 nan 0.000 0.431 35 S N 5.281 120.991 115.700 0.017 0.000 2.564 35 S HA 0.737 5.214 4.470 0.011 0.000 0.274 35 S C -1.174 173.420 174.600 -0.010 0.000 1.124 35 S CA -0.844 57.353 58.200 -0.005 0.000 0.869 35 S CB 1.963 65.156 63.200 -0.012 0.000 1.105 35 S HN 0.428 nan 8.310 nan 0.000 0.472 36 I N 1.386 121.947 120.570 -0.016 0.000 2.619 36 I HA 0.545 4.722 4.170 0.011 0.000 0.292 36 I C -0.580 175.529 176.117 -0.013 0.000 1.100 36 I CA -0.625 60.669 61.300 -0.010 0.000 1.043 36 I CB 2.362 40.360 38.000 -0.004 0.000 1.239 36 I HN 0.781 nan 8.210 nan 0.000 0.420 37 R N 3.384 123.883 120.500 -0.001 0.000 2.538 37 R HA 0.852 5.199 4.340 0.011 0.000 0.292 37 R C -1.059 175.253 176.300 0.020 0.000 1.008 37 R CA -0.573 55.531 56.100 0.006 0.000 0.896 37 R CB 2.820 33.122 30.300 0.004 0.000 1.187 37 R HN 0.831 nan 8.270 nan 0.000 0.440 38 A N 1.803 124.645 122.820 0.037 0.000 2.569 38 A HA 0.822 5.148 4.320 0.011 0.000 0.290 38 A C -1.600 176.021 177.584 0.061 0.000 1.136 38 A CA -0.729 51.336 52.037 0.046 0.000 0.710 38 A CB 2.253 21.284 19.000 0.052 0.000 1.303 38 A HN 0.404 nan 8.150 nan 0.000 0.413 39 V N 0.892 120.841 119.914 0.058 0.000 3.007 39 V HA 0.578 4.705 4.120 0.011 0.000 0.311 39 V C -1.382 174.752 176.094 0.068 0.000 1.120 39 V CA -0.516 61.821 62.300 0.061 0.000 0.980 39 V CB 1.992 33.839 31.823 0.040 0.000 1.033 39 V HN 1.150 nan 8.190 nan 0.000 0.429 40 D N 5.484 125.935 120.400 0.086 0.000 2.329 40 D HA 0.302 4.948 4.640 0.011 0.000 0.246 40 D C -1.927 174.426 176.300 0.089 0.000 1.111 40 D CA -1.378 52.688 54.000 0.109 0.000 0.941 40 D CB 1.640 42.560 40.800 0.199 0.000 1.169 40 D HN 0.296 nan 8.370 nan 0.000 0.441 41 P HA -0.198 nan 4.420 nan 0.000 0.219 41 P C 0.874 178.214 177.300 0.066 0.000 1.151 41 P CA 2.362 65.500 63.100 0.063 0.000 0.850 41 P CB -0.040 31.694 31.700 0.057 0.000 0.784 42 A N -2.014 120.864 122.820 0.096 0.000 2.275 42 A HA 0.066 4.392 4.320 0.011 0.000 0.212 42 A C 0.562 178.162 177.584 0.027 0.000 1.201 42 A CA -0.021 52.059 52.037 0.073 0.000 0.843 42 A CB -0.809 18.263 19.000 0.119 0.000 0.873 42 A HN 0.114 nan 8.150 nan 0.000 0.492 43 N N -1.098 117.615 118.700 0.021 0.000 2.740 43 N HA -0.146 4.600 4.740 0.011 0.000 0.248 43 N C 0.551 176.029 175.510 -0.053 0.000 1.062 43 N CA 0.968 54.014 53.050 -0.007 0.000 0.704 43 N CB -1.197 37.287 38.487 -0.004 0.000 0.968 43 N HN 0.321 nan 8.380 nan 0.000 0.547 44 V N -1.623 118.220 119.914 -0.118 0.000 3.219 44 V HA 0.258 4.384 4.120 0.011 0.000 0.240 44 V C 1.397 177.317 176.094 -0.291 0.000 1.222 44 V CA 1.322 63.462 62.300 -0.266 0.000 1.181 44 V CB 1.119 32.660 31.823 -0.470 0.000 0.941 44 V HN 0.410 nan 8.190 nan 0.000 0.471 45 G N 0.021 108.690 108.800 -0.219 0.000 2.452 45 G HA2 0.725 4.691 3.960 0.011 0.000 0.324 45 G HA3 0.725 4.691 3.960 0.011 0.000 0.324 45 G C -1.074 173.847 174.900 0.034 0.000 1.214 45 G CA -0.418 44.626 45.100 -0.094 0.000 0.947 45 G HN 0.065 nan 8.290 nan 0.000 0.478 46 M N 1.005 120.658 119.600 0.088 0.000 2.550 46 M HA 0.552 5.038 4.480 0.011 0.000 0.292 46 M C -1.099 175.337 176.300 0.227 0.000 1.221 46 M CA -1.026 54.346 55.300 0.121 0.000 0.873 46 M CB 2.916 35.562 32.600 0.076 0.000 1.727 46 M HN 0.427 nan 8.290 nan 0.000 0.459 47 V N 1.039 121.055 119.914 0.170 0.000 2.876 47 V HA 0.615 4.742 4.120 0.011 0.000 0.312 47 V C -1.903 174.177 176.094 -0.023 0.000 1.085 47 V CA -0.227 62.126 62.300 0.089 0.000 0.945 47 V CB 2.252 34.151 31.823 0.126 0.000 1.017 47 V HN 0.897 nan 8.190 nan 0.000 0.428 48 D N 4.869 125.202 120.400 -0.112 0.000 2.402 48 D HA 0.275 4.921 4.640 0.011 0.000 0.252 48 D C -1.368 174.844 176.300 -0.146 0.000 1.294 48 D CA -0.344 53.606 54.000 -0.084 0.000 0.948 48 D CB 1.814 42.587 40.800 -0.046 0.000 1.202 48 D HN 0.537 nan 8.370 nan 0.000 0.561 49 L N 2.901 124.048 121.223 -0.126 0.000 2.289 49 L HA 0.580 4.926 4.340 0.011 0.000 0.285 49 L C -0.913 175.898 176.870 -0.098 0.000 1.049 49 L CA 0.238 54.990 54.840 -0.147 0.000 0.804 49 L CB 1.748 43.743 42.059 -0.108 0.000 1.195 49 L HN 0.132 nan 8.230 nan 0.000 0.428 50 T N 6.697 121.186 114.554 -0.108 0.000 2.864 50 T HA 0.438 4.794 4.350 0.011 0.000 0.299 50 T C -0.453 174.211 174.700 -0.061 0.000 1.011 50 T CA -0.254 61.806 62.100 -0.067 0.000 0.975 50 T CB 0.648 69.482 68.868 -0.058 0.000 0.962 50 T HN 0.534 nan 8.240 nan 0.000 0.448 51 L N 4.073 125.282 121.223 -0.024 0.000 2.257 51 L HA 0.366 4.712 4.340 0.011 0.000 0.290 51 L C -0.048 176.837 176.870 0.025 0.000 1.044 51 L CA -0.824 54.011 54.840 -0.008 0.000 0.810 51 L CB 0.808 42.897 42.059 0.050 0.000 1.193 51 L HN 0.568 nan 8.230 nan 0.000 0.425 52 D N 2.261 122.656 120.400 -0.007 0.000 2.362 52 D HA 0.103 4.749 4.640 0.011 0.000 0.242 52 D C 0.877 177.185 176.300 0.014 0.000 1.132 52 D CA 0.026 54.019 54.000 -0.011 0.000 0.907 52 D CB 1.541 42.333 40.800 -0.014 0.000 1.195 52 D HN 0.598 nan 8.370 nan 0.000 0.429 53 A N 1.754 124.536 122.820 -0.064 0.000 1.892 53 A HA -0.185 4.141 4.320 0.011 0.000 0.218 53 A C 2.010 179.659 177.584 0.108 0.000 1.188 53 A CA 2.340 54.323 52.037 -0.089 0.000 0.631 53 A CB -0.860 18.172 19.000 0.054 0.000 0.822 53 A HN 0.625 nan 8.150 nan 0.000 0.447 54 A N -0.526 122.333 122.820 0.065 0.000 2.194 54 A HA 0.141 4.467 4.320 0.011 0.000 0.220 54 A C 2.205 179.811 177.584 0.037 0.000 1.162 54 A CA 1.844 53.914 52.037 0.055 0.000 0.674 54 A CB -0.749 18.266 19.000 0.024 0.000 0.789 54 A HN 1.139 nan 8.150 nan 0.000 0.470 55 A N -1.581 121.252 122.820 0.022 0.000 2.167 55 A HA 0.364 4.690 4.320 0.011 0.000 0.214 55 A C 0.383 177.837 177.584 -0.217 0.000 1.151 55 A CA 0.110 52.074 52.037 -0.121 0.000 0.735 55 A CB -0.251 18.615 19.000 -0.224 0.000 0.802 55 A HN 0.360 nan 8.150 nan 0.000 0.467 56 F N 0.451 120.349 119.950 -0.088 0.000 2.415 56 F HA 0.289 4.822 4.527 0.011 0.000 0.348 56 F C 1.231 177.019 175.800 -0.020 0.000 1.119 56 F CA -0.848 57.122 58.000 -0.050 0.000 1.069 56 F CB 1.242 40.220 39.000 -0.037 0.000 1.124 56 F HN 0.118 nan 8.300 nan 0.000 0.472 57 E N 0.880 121.149 120.200 0.116 0.000 2.108 57 E HA -0.216 4.140 4.350 0.011 0.000 0.203 57 E C 0.697 177.355 176.600 0.097 0.000 1.022 57 E CA 1.361 57.802 56.400 0.069 0.000 0.823 57 E CB -0.254 29.453 29.700 0.011 0.000 0.744 57 E HN 0.376 nan 8.360 nan 0.000 0.456 58 S N -1.596 114.188 115.700 0.140 0.000 2.536 58 S HA 0.551 5.027 4.470 0.011 0.000 0.271 58 S C -1.442 173.244 174.600 0.144 0.000 1.134 58 S CA -0.791 57.469 58.200 0.101 0.000 0.897 58 S CB 1.456 64.665 63.200 0.015 0.000 1.094 58 S HN 0.248 nan 8.310 nan 0.000 0.473 66 I N 3.121 123.646 120.570 -0.074 0.000 2.982 66 I HA 1.047 5.223 4.170 0.011 0.000 0.312 66 I C 0.246 176.346 176.117 -0.027 0.000 1.041 66 I CA -0.629 60.644 61.300 -0.044 0.000 1.053 66 I CB 2.567 40.540 38.000 -0.046 0.000 1.248 66 I HN 0.698 nan 8.210 nan 0.000 0.471 67 G N 3.203 111.999 108.800 -0.007 0.000 2.814 67 G HA2 0.546 4.512 3.960 0.011 0.000 0.300 67 G HA3 0.546 4.512 3.960 0.011 0.000 0.300 67 G C -1.129 173.779 174.900 0.013 0.000 1.406 67 G CA -0.322 44.780 45.100 0.002 0.000 1.041 67 G HN 0.450 nan 8.290 nan 0.000 0.532 68 V N 2.575 122.498 119.914 0.015 0.000 2.539 68 V HA 0.256 4.383 4.120 0.011 0.000 0.292 68 V C 0.193 176.304 176.094 0.028 0.000 1.045 68 V CA -1.030 61.285 62.300 0.026 0.000 0.945 68 V CB 1.741 33.580 31.823 0.025 0.000 0.993 68 V HN 0.725 nan 8.190 nan 0.000 0.464 69 N N 3.949 122.670 118.700 0.035 0.000 2.400 69 N HA 0.021 4.767 4.740 0.011 0.000 0.267 69 N C 0.544 176.070 175.510 0.026 0.000 1.208 69 N CA 0.051 53.121 53.050 0.033 0.000 0.951 69 N CB 0.694 39.207 38.487 0.042 0.000 1.227 69 N HN 0.639 nan 8.380 nan 0.000 0.488 70 L N 3.362 124.599 121.223 0.023 0.000 2.141 70 L HA -0.043 4.303 4.340 0.011 0.000 0.209 70 L C 1.781 178.658 176.870 0.012 0.000 1.094 70 L CA 1.496 56.347 54.840 0.019 0.000 0.763 70 L CB -0.286 41.788 42.059 0.024 0.000 0.908 70 L HN 0.542 nan 8.230 nan 0.000 0.437 71 S N -1.054 114.654 115.700 0.013 0.000 2.489 71 S HA -0.077 4.399 4.470 0.011 0.000 0.228 71 S C 1.935 176.533 174.600 -0.003 0.000 0.995 71 S CA 0.750 58.955 58.200 0.007 0.000 0.934 71 S CB -0.218 62.989 63.200 0.011 0.000 0.771 71 S HN 0.367 nan 8.310 nan 0.000 0.522 72 R N 1.350 121.849 120.500 -0.001 0.000 2.112 72 R HA 0.254 4.600 4.340 0.011 0.000 0.216 72 R C 1.986 178.234 176.300 -0.087 0.000 1.080 72 R CA 0.534 56.623 56.100 -0.019 0.000 0.996 72 R CB -0.844 29.473 30.300 0.028 0.000 0.902 72 R HN 0.329 nan 8.270 nan 0.000 0.449 73 L N 1.176 122.362 121.223 -0.061 0.000 2.131 73 L HA -0.063 4.283 4.340 0.011 0.000 0.210 73 L C 1.595 178.418 176.870 -0.078 0.000 1.092 73 L CA 1.862 56.652 54.840 -0.084 0.000 0.759 73 L CB -0.398 41.646 42.059 -0.024 0.000 0.903 73 L HN 0.290 nan 8.230 nan 0.000 0.435 74 E N -0.653 119.520 120.200 -0.045 0.000 2.028 74 E HA -0.262 4.094 4.350 0.011 0.000 0.191 74 E C 2.079 178.649 176.600 -0.049 0.000 0.988 74 E CA 1.313 57.692 56.400 -0.034 0.000 0.799 74 E CB -0.139 29.553 29.700 -0.013 0.000 0.755 74 E HN 0.566 nan 8.360 nan 0.000 0.447 75 E N 0.309 120.477 120.200 -0.054 0.000 2.097 75 E HA -0.211 4.145 4.350 0.011 0.000 0.196 75 E C 2.086 178.633 176.600 -0.089 0.000 1.000 75 E CA 1.261 57.628 56.400 -0.054 0.000 0.804 75 E CB 0.173 29.850 29.700 -0.037 0.000 0.740 75 E HN 0.061 nan 8.360 nan 0.000 0.454 76 V N 0.683 120.491 119.914 -0.177 0.000 2.323 76 V HA -0.194 3.932 4.120 0.011 0.000 0.244 76 V C 2.321 178.346 176.094 -0.117 0.000 1.041 76 V CA 1.579 63.740 62.300 -0.232 0.000 1.025 76 V CB -0.646 30.872 31.823 -0.507 0.000 0.656 76 V HN 0.351 nan 8.190 nan 0.000 0.451 77 A N 0.732 123.498 122.820 -0.091 0.000 2.076 77 A HA -0.095 4.231 4.320 0.011 0.000 0.220 77 A C 2.132 179.700 177.584 -0.027 0.000 1.160 77 A CA 1.607 53.619 52.037 -0.042 0.000 0.653 77 A CB -0.924 18.058 19.000 -0.030 0.000 0.801 77 A HN 0.582 nan 8.150 nan 0.000 0.455 78 G N -1.720 107.062 108.800 -0.031 0.000 3.061 78 G HA2 0.191 4.157 3.960 0.011 0.000 0.208 78 G HA3 0.191 4.157 3.960 0.011 0.000 0.208 78 G C 0.831 175.726 174.900 -0.008 0.000 1.175 78 G CA 0.174 45.264 45.100 -0.016 0.000 0.812 78 G HN 0.350 nan 8.290 nan 0.000 0.523 79 M N 0.659 120.255 119.600 -0.008 0.000 2.419 79 M HA 0.411 4.898 4.480 0.011 0.000 0.252 79 M C 0.868 177.176 176.300 0.012 0.000 1.143 79 M CA -0.704 54.599 55.300 0.006 0.000 0.985 79 M CB 0.039 32.647 32.600 0.013 0.000 1.489 79 M HN 0.187 nan 8.290 nan 0.000 0.484 86 I N 1.583 122.168 120.570 0.025 0.000 2.336 86 I HA 0.338 4.515 4.170 0.011 0.000 0.292 86 I C -0.478 175.665 176.117 0.044 0.000 0.991 86 I CA -0.714 60.638 61.300 0.086 0.000 1.227 86 I CB 1.345 39.381 38.000 0.061 0.000 1.366 86 I HN 0.497 nan 8.210 nan 0.000 0.466 87 H N 6.109 125.205 119.070 0.043 0.000 2.527 87 H HA 0.565 5.127 4.556 0.011 0.000 0.321 87 H C -0.742 174.612 175.328 0.043 0.000 1.087 87 H CA -0.164 55.905 56.048 0.034 0.000 1.337 87 H CB 1.083 30.856 29.762 0.018 0.000 1.440 87 H HN 0.375 nan 8.280 nan 0.000 0.490 88 L N 2.884 124.161 121.223 0.090 0.000 2.362 88 L HA 0.490 4.837 4.340 0.011 0.000 0.275 88 L C 0.268 177.114 176.870 -0.040 0.000 0.998 88 L CA -0.284 54.611 54.840 0.092 0.000 0.820 88 L CB 2.085 44.266 42.059 0.205 0.000 1.270 88 L HN 0.614 nan 8.230 nan 0.000 0.415 98 N N 3.383 122.167 118.700 0.141 0.000 2.424 98 N HA 0.772 5.518 4.740 0.011 0.000 0.271 98 N C -1.482 174.119 175.510 0.151 0.000 0.985 98 N CA -0.274 52.860 53.050 0.140 0.000 0.921 98 N CB 0.932 39.476 38.487 0.095 0.000 1.149 98 N HN 0.546 nan 8.380 nan 0.000 0.492 99 I N 1.881 122.559 120.570 0.179 0.000 2.530 99 I HA 0.506 4.682 4.170 0.011 0.000 0.297 99 I C 0.029 176.231 176.117 0.141 0.000 1.011 99 I CA -0.829 60.564 61.300 0.155 0.000 1.107 99 I CB 1.971 40.042 38.000 0.119 0.000 1.285 99 I HN 0.425 nan 8.210 nan 0.000 0.436 100 R N 5.932 126.509 120.500 0.127 0.000 2.564 100 R HA 0.701 5.047 4.340 0.011 0.000 0.284 100 R C -1.844 174.522 176.300 0.110 0.000 1.031 100 R CA -0.467 55.685 56.100 0.086 0.000 0.904 100 R CB 1.542 31.847 30.300 0.008 0.000 1.199 100 R HN 0.678 nan 8.270 nan 0.000 0.443 101 I N 4.982 125.598 120.570 0.076 0.000 2.583 101 I HA 0.217 4.394 4.170 0.011 0.000 0.276 101 I C -0.421 175.723 176.117 0.045 0.000 1.089 101 I CA -0.415 60.935 61.300 0.085 0.000 1.103 101 I CB 1.417 39.457 38.000 0.068 0.000 1.209 101 I HN 0.855 nan 8.210 nan 0.000 0.484 102 D N 3.829 124.242 120.400 0.021 0.000 4.089 102 D HA -0.208 4.438 4.640 0.011 0.000 0.141 102 D C 1.548 177.836 176.300 -0.020 0.000 0.858 102 D CA 2.100 56.098 54.000 -0.004 0.000 1.094 102 D CB -0.868 39.940 40.800 0.014 0.000 0.550 102 D HN 0.646 nan 8.370 nan 0.000 0.562 103 G N -0.678 108.120 108.800 -0.004 0.000 2.985 103 G HA2 0.278 4.245 3.960 0.011 0.000 0.209 103 G HA3 0.278 4.245 3.960 0.011 0.000 0.209 103 G C 0.169 175.074 174.900 0.009 0.000 1.165 103 G CA 0.151 45.249 45.100 -0.004 0.000 0.776 103 G HN 0.374 nan 8.290 nan 0.000 0.541 104 L N 1.607 122.844 121.223 0.024 0.000 2.260 104 L HA 0.597 4.944 4.340 0.011 0.000 0.289 104 L C -0.405 176.506 176.870 0.067 0.000 1.057 104 L CA -0.289 54.580 54.840 0.048 0.000 0.811 104 L CB 1.542 43.637 42.059 0.061 0.000 1.184 104 L HN -0.160 nan 8.230 nan 0.000 0.429 105 S N 5.129 120.870 115.700 0.068 0.000 2.474 105 S HA 0.424 4.900 4.470 0.011 0.000 0.321 105 S C -1.288 173.379 174.600 0.112 0.000 1.080 105 S CA -0.262 57.985 58.200 0.078 0.000 1.106 105 S CB 0.344 63.563 63.200 0.031 0.000 0.984 105 S HN 0.539 nan 8.310 nan 0.000 0.464 106 Y N 2.506 122.820 120.300 0.023 0.000 2.376 106 Y HA 0.487 5.043 4.550 0.011 0.000 0.340 106 Y C -0.332 175.587 175.900 0.031 0.000 0.965 106 Y CA -0.425 57.691 58.100 0.026 0.000 1.078 106 Y CB 1.472 39.950 38.460 0.031 0.000 1.193 106 Y HN 0.423 nan 8.280 nan 0.000 0.452 107 T N 7.687 122.158 114.554 -0.139 0.000 2.786 107 T HA 0.423 4.780 4.350 0.011 0.000 0.283 107 T C -1.092 173.614 174.700 0.010 0.000 0.992 107 T CA -0.431 61.677 62.100 0.014 0.000 0.954 107 T CB 0.852 69.692 68.868 -0.045 0.000 0.934 107 T HN 0.591 nan 8.240 nan 0.000 0.440 113 P HA -0.058 nan 4.420 nan 0.000 0.227 113 P C 0.221 177.523 177.300 0.002 0.000 1.145 113 P CA 0.848 63.948 63.100 -0.000 0.000 0.769 113 P CB 0.411 32.107 31.700 -0.007 0.000 0.769 114 D N -1.047 119.355 120.400 0.004 0.000 2.363 114 D HA 0.063 4.709 4.640 0.011 0.000 0.214 114 D C 0.859 177.163 176.300 0.007 0.000 1.093 114 D CA 0.108 54.111 54.000 0.005 0.000 0.837 114 D CB 0.590 41.392 40.800 0.003 0.000 0.948 114 D HN 0.138 nan 8.370 nan 0.000 0.507 121 D N 1.530 121.941 120.400 0.018 0.000 2.441 121 D HA 0.201 4.848 4.640 0.011 0.000 0.221 121 D C -0.194 176.122 176.300 0.027 0.000 1.156 121 D CA -0.170 53.842 54.000 0.020 0.000 0.896 121 D CB 0.372 41.183 40.800 0.018 0.000 1.028 121 D HN 0.301 nan 8.370 nan 0.000 0.509 122 I N 5.579 126.166 120.570 0.029 0.000 2.471 122 I HA 0.064 4.240 4.170 0.011 0.000 0.294 122 I C -1.692 174.452 176.117 0.045 0.000 1.123 122 I CA -1.330 59.993 61.300 0.040 0.000 1.336 122 I CB 0.042 38.066 38.000 0.041 0.000 1.430 122 I HN 0.102 nan 8.210 nan 0.000 0.533 123 P HA 0.021 nan 4.420 nan 0.000 0.267 123 P C -0.790 176.550 177.300 0.066 0.000 1.200 123 P CA 0.003 63.138 63.100 0.058 0.000 0.772 123 P CB 0.458 32.202 31.700 0.073 0.000 0.855 124 D N 1.481 121.914 120.400 0.055 0.000 2.312 124 D HA 0.287 4.933 4.640 0.011 0.000 0.252 124 D C -0.313 176.025 176.300 0.062 0.000 1.150 124 D CA 0.188 54.219 54.000 0.052 0.000 0.870 124 D CB 0.202 41.021 40.800 0.032 0.000 1.153 124 D HN 0.150 nan 8.370 nan 0.000 0.457 125 L N 2.030 123.292 121.223 0.064 0.000 2.342 125 L HA 0.461 4.808 4.340 0.011 0.000 0.271 125 L C -0.452 176.420 176.870 0.004 0.000 1.008 125 L CA -1.026 53.845 54.840 0.052 0.000 0.818 125 L CB 1.713 43.821 42.059 0.082 0.000 1.296 125 L HN 0.174 nan 8.230 nan 0.000 0.427 126 D N 3.249 123.626 120.400 -0.038 0.000 2.493 126 D HA 0.380 5.026 4.640 0.011 0.000 0.235 126 D C -0.169 176.056 176.300 -0.125 0.000 1.117 126 D CA -0.096 53.870 54.000 -0.058 0.000 0.930 126 D CB 0.759 41.529 40.800 -0.050 0.000 1.010 126 D HN 0.226 nan 8.370 nan 0.000 0.514 127 L N 1.028 122.178 121.223 -0.122 0.000 2.426 127 L HA 0.242 4.588 4.340 0.011 0.000 0.271 127 L C 1.779 178.573 176.870 -0.126 0.000 1.169 127 L CA -0.525 54.204 54.840 -0.184 0.000 0.836 127 L CB 0.916 42.914 42.059 -0.102 0.000 1.112 127 L HN 0.264 nan 8.230 nan 0.000 0.465 128 A N 2.771 125.509 122.820 -0.138 0.000 2.019 128 A HA 0.147 4.474 4.320 0.011 0.000 0.219 128 A C 1.021 178.574 177.584 -0.051 0.000 1.164 128 A CA 1.504 53.491 52.037 -0.083 0.000 0.644 128 A CB -0.238 18.720 19.000 -0.071 0.000 0.805 128 A HN 0.778 nan 8.150 nan 0.000 0.449 129 A N -0.850 121.942 122.820 -0.046 0.000 2.384 129 A HA 0.659 4.985 4.320 0.011 0.000 0.312 129 A C -0.488 177.062 177.584 -0.056 0.000 1.113 129 A CA -0.705 51.308 52.037 -0.041 0.000 0.779 129 A CB 0.919 19.905 19.000 -0.024 0.000 1.307 129 A HN 0.245 nan 8.150 nan 0.000 0.436 130 N N 0.653 119.310 118.700 -0.072 0.000 2.454 130 N HA 0.533 5.280 4.740 0.011 0.000 0.291 130 N C -2.112 173.324 175.510 -0.124 0.000 1.079 130 N CA -0.192 52.812 53.050 -0.078 0.000 0.893 130 N CB 1.238 39.699 38.487 -0.043 0.000 1.512 130 N HN 0.471 nan 8.380 nan 0.000 0.497 131 I N 2.375 122.830 120.570 -0.193 0.000 2.498 131 I HA 0.391 4.567 4.170 0.011 0.000 0.290 131 I C -0.334 175.689 176.117 -0.157 0.000 1.032 131 I CA -0.793 60.358 61.300 -0.249 0.000 1.073 131 I CB 2.111 39.762 38.000 -0.581 0.000 1.251 131 I HN 0.103 nan 8.210 nan 0.000 0.426 132 V N 6.646 126.509 119.914 -0.085 0.000 2.417 132 V HA 0.725 4.852 4.120 0.011 0.000 0.291 132 V C -0.533 175.561 176.094 0.001 0.000 1.024 132 V CA -0.550 61.734 62.300 -0.026 0.000 0.861 132 V CB 1.416 33.237 31.823 -0.003 0.000 0.985 132 V HN 0.549 nan 8.190 nan 0.000 0.436 133 L N 1.769 123.017 121.223 0.042 0.000 2.568 133 L HA 0.733 5.080 4.340 0.011 0.000 0.257 133 L C -0.494 176.462 176.870 0.143 0.000 1.024 133 L CA -1.302 53.603 54.840 0.109 0.000 0.854 133 L CB 1.186 43.332 42.059 0.146 0.000 1.460 133 L HN 0.388 nan 8.230 nan 0.000 0.409 134 E N 0.937 121.271 120.200 0.223 0.000 2.376 134 E HA 0.199 4.555 4.350 0.011 0.000 0.266 134 E C 1.242 177.883 176.600 0.069 0.000 1.009 134 E CA 0.726 57.193 56.400 0.113 0.000 0.902 134 E CB 1.189 30.915 29.700 0.043 0.000 0.972 134 E HN 0.927 nan 8.360 nan 0.000 0.439 135 G N 3.242 112.047 108.800 0.008 0.000 2.663 135 G HA2 -0.432 3.534 3.960 0.011 0.000 0.222 135 G HA3 -0.432 3.534 3.960 0.011 0.000 0.222 135 G C 1.487 176.354 174.900 -0.056 0.000 1.146 135 G CA 1.754 46.837 45.100 -0.030 0.000 0.764 135 G HN 0.598 nan 8.290 nan 0.000 0.608 136 T N -0.246 114.231 114.554 -0.128 0.000 2.685 136 T HA -0.240 4.116 4.350 0.011 0.000 0.268 136 T C 2.110 176.709 174.700 -0.168 0.000 1.034 136 T CA 2.017 64.010 62.100 -0.179 0.000 1.149 136 T CB -0.425 68.292 68.868 -0.253 0.000 0.860 136 T HN 0.546 nan 8.240 nan 0.000 0.449 137 H N 0.147 119.225 119.070 0.013 0.000 2.321 137 H HA -0.021 4.541 4.556 0.010 0.000 0.300 137 H C 2.285 177.625 175.328 0.020 0.000 1.087 137 H CA 1.727 57.788 56.048 0.021 0.000 1.319 137 H CB -0.738 29.053 29.762 0.049 0.000 1.379 137 H HN 0.345 nan 8.280 nan 0.000 0.501 138 L N 1.518 122.829 121.223 0.147 0.000 2.056 138 L HA -0.125 4.221 4.340 0.011 0.000 0.207 138 L C 1.602 178.491 176.870 0.033 0.000 1.078 138 L CA 1.576 56.474 54.840 0.096 0.000 0.749 138 L CB -0.512 41.608 42.059 0.100 0.000 0.901 138 L HN -0.012 nan 8.230 nan 0.000 0.433 139 D N -0.202 120.200 120.400 0.003 0.000 2.127 139 D HA -0.294 4.352 4.640 0.011 0.000 0.190 139 D C 2.257 178.552 176.300 -0.008 0.000 1.000 139 D CA 1.973 55.963 54.000 -0.017 0.000 0.839 139 D CB -0.278 40.500 40.800 -0.036 0.000 0.955 139 D HN 0.337 nan 8.370 nan 0.000 0.446 140 R N 0.286 120.784 120.500 -0.003 0.000 2.096 140 R HA -0.122 4.225 4.340 0.011 0.000 0.240 140 R C 2.352 178.660 176.300 0.013 0.000 1.139 140 R CA 2.038 58.141 56.100 0.006 0.000 0.952 140 R CB -0.696 29.614 30.300 0.017 0.000 0.854 140 R HN 0.255 nan 8.270 nan 0.000 0.436 141 G N 0.604 109.416 108.800 0.020 0.000 2.422 141 G HA2 -0.219 3.747 3.960 0.011 0.000 0.218 141 G HA3 -0.219 3.747 3.960 0.011 0.000 0.218 141 G C 1.464 176.365 174.900 0.002 0.000 1.146 141 G CA 1.003 46.104 45.100 0.002 0.000 0.769 141 G HN 0.323 nan 8.290 nan 0.000 0.547 142 I N 0.258 120.831 120.570 0.005 0.000 2.252 142 I HA -0.102 4.074 4.170 0.011 0.000 0.245 142 I C 2.676 178.794 176.117 0.001 0.000 1.102 142 I CA 1.241 62.544 61.300 0.004 0.000 1.385 142 I CB -0.159 37.839 38.000 -0.003 0.000 1.064 142 I HN 0.128 nan 8.210 nan 0.000 0.414 143 K N 1.450 121.848 120.400 -0.003 0.000 2.026 143 K HA -0.202 4.124 4.320 0.011 0.000 0.208 143 K C 2.209 178.809 176.600 -0.000 0.000 1.048 143 K CA 1.623 57.907 56.287 -0.005 0.000 0.929 143 K CB -0.095 32.400 32.500 -0.008 0.000 0.713 143 K HN 0.289 nan 8.250 nan 0.000 0.439 144 A N 1.157 123.979 122.820 0.003 0.000 1.873 144 A HA -0.076 4.250 4.320 0.011 0.000 0.215 144 A C 2.366 179.955 177.584 0.008 0.000 1.186 144 A CA 1.844 53.884 52.037 0.005 0.000 0.616 144 A CB -0.916 18.088 19.000 0.006 0.000 0.823 144 A HN 0.481 nan 8.150 nan 0.000 0.442 145 A N -0.083 122.743 122.820 0.011 0.000 1.917 145 A HA -0.291 4.035 4.320 0.011 0.000 0.219 145 A C 1.870 179.466 177.584 0.021 0.000 1.182 145 A CA 2.368 54.417 52.037 0.019 0.000 0.633 145 A CB -0.818 18.198 19.000 0.028 0.000 0.819 145 A HN 0.489 nan 8.150 nan 0.000 0.448 146 D N -0.551 119.857 120.400 0.014 0.000 2.182 146 D HA -0.150 4.496 4.640 0.011 0.000 0.201 146 D C 1.922 178.228 176.300 0.010 0.000 0.986 146 D CA 1.418 55.424 54.000 0.010 0.000 0.847 146 D CB -0.283 40.517 40.800 -0.000 0.000 0.942 146 D HN 0.538 nan 8.370 nan 0.000 0.467 147 M N -0.611 118.994 119.600 0.008 0.000 2.346 147 M HA -0.136 4.351 4.480 0.011 0.000 0.263 147 M C 2.014 178.320 176.300 0.011 0.000 1.064 147 M CA 1.048 56.352 55.300 0.007 0.000 1.083 147 M CB 0.155 32.758 32.600 0.005 0.000 1.399 147 M HN 0.106 nan 8.290 nan 0.000 0.435 148 V N -5.627 114.297 119.914 0.017 0.000 3.484 148 V HA 0.297 4.423 4.120 0.011 0.000 0.252 148 V C 0.577 176.690 176.094 0.031 0.000 1.282 148 V CA 0.196 62.508 62.300 0.020 0.000 1.104 148 V CB 0.766 32.600 31.823 0.017 0.000 0.868 148 V HN 0.212 nan 8.190 nan 0.000 0.457 149 S N -0.734 114.991 115.700 0.043 0.000 2.671 149 S HA 0.564 5.040 4.470 0.011 0.000 0.277 149 S C -0.852 173.792 174.600 0.073 0.000 1.165 149 S CA -0.021 58.224 58.200 0.074 0.000 0.822 149 S CB 2.044 65.303 63.200 0.098 0.000 1.150 149 S HN 0.317 nan 8.310 nan 0.000 0.479 150 D N 0.480 120.943 120.400 0.105 0.000 2.395 150 D HA 0.275 4.921 4.640 0.011 0.000 0.213 150 D C -0.734 175.498 176.300 -0.113 0.000 1.110 150 D CA 0.355 54.358 54.000 0.005 0.000 0.835 150 D CB 0.104 40.888 40.800 -0.025 0.000 0.965 150 D HN 0.460 nan 8.370 nan 0.000 0.505 151 H N 0.079 119.175 119.070 0.042 0.000 2.459 151 H HA 0.529 5.084 4.556 -0.001 0.000 0.332 151 H C -0.456 174.910 175.328 0.063 0.000 1.094 151 H CA -0.473 55.608 56.048 0.055 0.000 1.224 151 H CB 2.088 31.867 29.762 0.028 0.000 1.449 151 H HN -0.068 nan 8.280 nan 0.000 0.484 152 I N 2.310 122.997 120.570 0.195 0.000 2.465 152 I HA 0.387 4.564 4.170 0.011 0.000 0.291 152 I C -0.728 175.527 176.117 0.230 0.000 1.014 152 I CA -0.937 60.466 61.300 0.171 0.000 1.093 152 I CB 1.051 39.136 38.000 0.141 0.000 1.267 152 I HN 0.514 nan 8.210 nan 0.000 0.431 153 R N 7.094 127.689 120.500 0.159 0.000 2.346 153 R HA 0.566 4.912 4.340 0.011 0.000 0.311 153 R C -1.861 174.544 176.300 0.173 0.000 0.983 153 R CA -0.628 55.563 56.100 0.151 0.000 0.880 153 R CB 1.031 31.368 30.300 0.063 0.000 1.100 153 R HN 0.458 nan 8.270 nan 0.000 0.453 154 L N 4.682 126.082 121.223 0.294 0.000 2.305 154 L HA 0.559 4.905 4.340 0.011 0.000 0.284 154 L C -0.197 176.865 176.870 0.320 0.000 1.013 154 L CA -0.204 54.825 54.840 0.315 0.000 0.819 154 L CB 1.270 43.642 42.059 0.521 0.000 1.227 154 L HN 0.684 nan 8.230 nan 0.000 0.417 155 R N 2.062 122.729 120.500 0.279 0.000 2.698 155 R HA 0.811 5.157 4.340 0.011 0.000 0.275 155 R C -1.799 174.723 176.300 0.369 0.000 1.001 155 R CA -0.547 55.707 56.100 0.256 0.000 0.896 155 R CB 2.359 32.734 30.300 0.126 0.000 1.218 155 R HN 0.343 nan 8.270 nan 0.000 0.462 156 V N 2.388 122.477 119.914 0.292 0.000 2.581 156 V HA 0.271 4.398 4.120 0.011 0.000 0.303 156 V C -0.726 175.497 176.094 0.214 0.000 1.041 156 V CA -0.616 61.854 62.300 0.283 0.000 0.907 156 V CB 1.827 33.761 31.823 0.186 0.000 0.994 156 V HN 0.717 nan 8.190 nan 0.000 0.442 157 D N 2.895 123.426 120.400 0.219 0.000 2.454 157 D HA 0.309 4.955 4.640 0.011 0.000 0.225 157 D C 1.114 177.476 176.300 0.103 0.000 1.081 157 D CA 0.139 54.235 54.000 0.161 0.000 0.864 157 D CB 1.688 42.618 40.800 0.217 0.000 1.040 157 D HN 0.586 nan 8.370 nan 0.000 0.517 158 G N 3.220 112.065 108.800 0.075 0.000 2.446 158 G HA2 -0.275 3.692 3.960 0.011 0.000 0.217 158 G HA3 -0.275 3.692 3.960 0.011 0.000 0.217 158 G C 1.408 176.332 174.900 0.040 0.000 1.168 158 G CA 1.137 46.267 45.100 0.050 0.000 0.771 158 G HN 0.605 nan 8.290 nan 0.000 0.551 159 A N 1.158 124.002 122.820 0.040 0.000 1.859 159 A HA -0.109 4.218 4.320 0.011 0.000 0.217 159 A C 2.039 179.642 177.584 0.031 0.000 1.198 159 A CA 1.870 53.925 52.037 0.031 0.000 0.629 159 A CB -0.429 18.590 19.000 0.031 0.000 0.830 159 A HN 0.441 nan 8.150 nan 0.000 0.446 160 E N 0.098 120.323 120.200 0.041 0.000 2.445 160 E HA 0.078 4.435 4.350 0.011 0.000 0.189 160 E C -0.694 175.923 176.600 0.028 0.000 1.069 160 E CA 0.175 56.596 56.400 0.035 0.000 0.871 160 E CB -0.209 29.519 29.700 0.045 0.000 0.991 160 E HN 0.685 nan 8.360 nan 0.000 0.481 161 E N 1.138 121.358 120.200 0.033 0.000 2.149 161 E HA -0.172 4.185 4.350 0.011 0.000 0.191 161 E C -0.836 175.778 176.600 0.023 0.000 1.384 161 E CA 0.485 56.901 56.400 0.027 0.000 0.698 161 E CB -1.180 28.527 29.700 0.011 0.000 1.086 161 E HN 0.057 nan 8.360 nan 0.000 0.338 162 T N 1.066 115.642 114.554 0.037 0.000 2.840 162 T HA 0.388 4.744 4.350 0.011 0.000 0.287 162 T C -0.715 173.997 174.700 0.020 0.000 0.991 162 T CA -0.640 61.444 62.100 -0.027 0.000 0.964 162 T CB 0.641 69.453 68.868 -0.093 0.000 0.954 162 T HN 0.203 nan 8.240 nan 0.000 0.438 163 F N 4.699 124.543 119.950 -0.177 0.000 2.404 163 F HA 0.420 4.955 4.527 0.013 0.000 0.345 163 F C 0.027 175.706 175.800 -0.201 0.000 1.110 163 F CA -1.068 56.874 58.000 -0.098 0.000 1.130 163 F CB 0.420 39.381 39.000 -0.064 0.000 1.129 163 F HN 0.548 nan 8.300 nan 0.000 0.500 164 H N 7.035 125.935 119.070 -0.283 0.000 2.492 164 H HA 0.482 5.044 4.556 0.010 0.000 0.345 164 H C -0.619 174.339 175.328 -0.616 0.000 1.136 164 H CA -0.670 55.155 56.048 -0.372 0.000 1.202 164 H CB 2.218 31.894 29.762 -0.143 0.000 1.524 164 H HN 0.495 nan 8.280 nan 0.000 0.506 165 I N 3.070 123.432 120.570 -0.347 0.000 2.382 165 I HA 0.189 4.365 4.170 0.011 0.000 0.286 165 I C -0.071 176.003 176.117 -0.072 0.000 1.002 165 I CA -0.314 60.839 61.300 -0.244 0.000 1.135 165 I CB 1.366 39.222 38.000 -0.241 0.000 1.288 165 I HN 0.618 nan 8.210 nan 0.000 0.448 166 E N 6.364 126.552 120.200 -0.020 0.000 2.408 166 E HA 0.895 5.251 4.350 0.011 0.000 0.275 166 E C -1.930 174.683 176.600 0.021 0.000 0.935 166 E CA -1.038 55.362 56.400 0.001 0.000 0.775 166 E CB 2.739 32.432 29.700 -0.012 0.000 1.277 166 E HN 0.553 nan 8.360 nan 0.000 0.455 167 A N 1.523 124.353 122.820 0.018 0.000 2.572 167 A HA 0.566 4.892 4.320 0.011 0.000 0.295 167 A C -1.478 176.115 177.584 0.015 0.000 1.072 167 A CA -0.663 51.391 52.037 0.029 0.000 0.691 167 A CB 2.027 21.053 19.000 0.042 0.000 1.291 167 A HN 0.711 nan 8.150 nan 0.000 0.404 168 E N 1.480 121.690 120.200 0.016 0.000 2.218 168 E HA 0.557 4.913 4.350 0.011 0.000 0.263 168 E C 0.136 176.740 176.600 0.007 0.000 0.879 168 E CA -0.477 55.924 56.400 0.002 0.000 0.762 168 E CB 1.494 31.186 29.700 -0.012 0.000 1.166 168 E HN 0.924 nan 8.360 nan 0.000 0.415 169 G N 2.786 111.590 108.800 0.006 0.000 2.532 169 G HA2 0.041 4.008 3.960 0.011 0.000 0.291 169 G HA3 0.041 4.008 3.960 0.011 0.000 0.291 169 G C 0.382 175.282 174.900 -0.000 0.000 1.349 169 G CA -0.254 44.850 45.100 0.008 0.000 1.038 169 G HN 0.636 nan 8.290 nan 0.000 0.518 170 D N -0.843 119.558 120.400 0.002 0.000 2.104 170 D HA -0.116 4.530 4.640 0.011 0.000 0.194 170 D C 2.496 178.794 176.300 -0.004 0.000 0.994 170 D CA 2.395 56.393 54.000 -0.002 0.000 0.830 170 D CB 0.080 40.880 40.800 0.000 0.000 0.959 170 D HN 0.482 nan 8.370 nan 0.000 0.452 171 T N -4.027 110.526 114.554 -0.002 0.000 2.992 171 T HA 0.121 4.477 4.350 0.011 0.000 0.255 171 T C 0.270 174.968 174.700 -0.003 0.000 0.938 171 T CA -0.489 61.609 62.100 -0.003 0.000 0.895 171 T CB 0.850 69.716 68.868 -0.002 0.000 1.221 171 T HN -0.234 nan 8.240 nan 0.000 0.512 172 D N 1.566 121.965 120.400 -0.001 0.000 2.326 172 D HA 0.697 5.344 4.640 0.011 0.000 0.248 172 D C -0.793 175.507 176.300 0.000 0.000 1.001 172 D CA -0.315 53.685 54.000 -0.000 0.000 0.961 172 D CB 1.233 42.034 40.800 0.002 0.000 1.183 172 D HN 0.242 nan 8.370 nan 0.000 0.502 173 D N -0.276 120.124 120.400 -0.000 0.000 2.661 173 D HA 0.459 5.105 4.640 0.011 0.000 0.228 173 D C -1.193 175.108 176.300 0.002 0.000 1.210 173 D CA -0.478 53.521 54.000 -0.001 0.000 0.826 173 D CB 2.854 43.649 40.800 -0.007 0.000 1.542 173 D HN 0.060 nan 8.370 nan 0.000 0.447 174 V N 0.608 120.524 119.914 0.003 0.000 3.007 174 V HA 0.586 4.712 4.120 0.011 0.000 0.311 174 V C -1.923 174.176 176.094 0.007 0.000 1.120 174 V CA -0.444 61.860 62.300 0.006 0.000 0.980 174 V CB 2.494 34.322 31.823 0.008 0.000 1.033 174 V HN 0.651 nan 8.190 nan 0.000 0.429 175 D N 4.158 124.568 120.400 0.016 0.000 2.470 175 D HA 0.228 4.875 4.640 0.011 0.000 0.233 175 D C -1.483 174.843 176.300 0.042 0.000 1.372 175 D CA -0.344 53.678 54.000 0.038 0.000 0.994 175 D CB 1.557 42.384 40.800 0.044 0.000 1.377 175 D HN 0.517 nan 8.370 nan 0.000 0.586 176 L N 3.448 124.677 121.223 0.009 0.000 2.342 176 L HA 0.500 4.846 4.340 0.011 0.000 0.285 176 L C -0.530 176.296 176.870 -0.073 0.000 1.095 176 L CA 0.101 54.927 54.840 -0.024 0.000 0.843 176 L CB 0.833 42.866 42.059 -0.043 0.000 1.201 176 L HN 0.341 nan 8.230 nan 0.000 0.445 177 S N 6.227 121.882 115.700 -0.076 0.000 2.429 177 S HA 0.591 5.068 4.470 0.011 0.000 0.302 177 S C -0.488 173.966 174.600 -0.242 0.000 1.115 177 S CA -0.626 57.428 58.200 -0.243 0.000 1.095 177 S CB 0.143 63.289 63.200 -0.091 0.000 0.987 177 S HN 0.621 nan 8.310 nan 0.000 0.474 178 L N 7.938 128.977 121.223 -0.307 0.000 2.387 178 L HA 0.441 4.788 4.340 0.011 0.000 0.259 178 L C -2.084 174.696 176.870 -0.149 0.000 1.050 178 L CA -1.894 52.822 54.840 -0.206 0.000 0.922 178 L CB 1.405 43.358 42.059 -0.177 0.000 1.280 178 L HN 0.495 nan 8.230 nan 0.000 0.449 179 P HA 0.259 nan 4.420 nan 0.000 0.286 179 P C -2.224 175.044 177.300 -0.054 0.000 1.293 179 P CA -1.473 61.581 63.100 -0.077 0.000 0.770 179 P CB 0.256 31.922 31.700 -0.057 0.000 1.206 180 P HA -0.209 nan 4.420 nan 0.000 0.216 180 P C 1.514 178.800 177.300 -0.024 0.000 1.154 180 P CA 2.537 65.624 63.100 -0.023 0.000 0.865 180 P CB -0.710 30.982 31.700 -0.013 0.000 0.789 181 A N -0.573 122.233 122.820 -0.023 0.000 2.032 181 A HA -0.205 4.121 4.320 0.011 0.000 0.221 181 A C 1.640 179.213 177.584 -0.019 0.000 1.165 181 A CA 1.929 53.957 52.037 -0.015 0.000 0.645 181 A CB -1.069 17.924 19.000 -0.011 0.000 0.807 181 A HN 0.148 nan 8.150 nan 0.000 0.453 182 D N -1.037 119.329 120.400 -0.056 0.000 2.402 182 D HA 0.309 4.955 4.640 0.011 0.000 0.216 182 D C -0.079 176.138 176.300 -0.140 0.000 1.128 182 D CA 0.123 54.062 54.000 -0.102 0.000 0.833 182 D CB 0.336 41.010 40.800 -0.210 0.000 0.971 182 D HN 0.358 nan 8.370 nan 0.000 0.503 183 L N 0.164 121.351 121.223 -0.061 0.000 2.322 183 L HA 0.455 4.801 4.340 0.011 0.000 0.269 183 L C 1.570 178.444 176.870 0.007 0.000 1.012 183 L CA -0.835 53.989 54.840 -0.027 0.000 0.815 183 L CB 2.314 44.357 42.059 -0.028 0.000 1.295 183 L HN -0.285 nan 8.230 nan 0.000 0.438 184 I N -0.074 120.508 120.570 0.020 0.000 2.206 184 I HA -0.080 4.096 4.170 0.011 0.000 0.239 184 I C 0.841 176.959 176.117 0.002 0.000 1.078 184 I CA 1.007 62.318 61.300 0.019 0.000 1.367 184 I CB 0.192 38.209 38.000 0.028 0.000 1.078 184 I HN 0.781 nan 8.210 nan 0.000 0.413 185 S N -0.561 115.133 115.700 -0.010 0.000 2.671 185 S HA 0.674 5.150 4.470 0.011 0.000 0.277 185 S C -0.854 173.724 174.600 -0.037 0.000 1.165 185 S CA -0.757 57.431 58.200 -0.019 0.000 0.822 185 S CB 2.742 65.932 63.200 -0.017 0.000 1.150 185 S HN 0.145 nan 8.310 nan 0.000 0.479 186 I N 0.214 120.763 120.570 -0.035 0.000 2.710 186 I HA 0.381 4.558 4.170 0.011 0.000 0.290 186 I C -1.858 174.238 176.117 -0.034 0.000 1.318 186 I CA -0.425 60.847 61.300 -0.047 0.000 1.045 186 I CB 1.964 39.938 38.000 -0.043 0.000 1.307 186 I HN 0.891 nan 8.210 nan 0.000 0.424 187 E N 6.917 127.093 120.200 -0.041 0.000 2.063 187 E HA 0.412 4.769 4.350 0.011 0.000 0.265 187 E C -0.185 176.399 176.600 -0.027 0.000 0.919 187 E CA -0.526 55.857 56.400 -0.030 0.000 0.756 187 E CB 1.642 31.324 29.700 -0.031 0.000 1.120 187 E HN 0.603 nan 8.360 nan 0.000 0.414 188 A N 3.641 126.453 122.820 -0.012 0.000 3.135 188 A HA 0.298 4.624 4.320 0.011 0.000 0.253 188 A C 0.865 178.454 177.584 0.008 0.000 1.638 188 A CA -0.272 51.766 52.037 0.003 0.000 1.295 188 A CB -0.484 18.527 19.000 0.017 0.000 1.106 188 A HN 0.611 nan 8.150 nan 0.000 0.648 189 G N 0.124 108.923 108.800 -0.003 0.000 2.630 189 G HA2 0.447 4.413 3.960 0.011 0.000 0.236 189 G HA3 0.447 4.413 3.960 0.011 0.000 0.236 189 G C 0.581 175.491 174.900 0.017 0.000 1.248 189 G CA 0.082 45.181 45.100 -0.001 0.000 0.844 189 G HN 1.236 nan 8.290 nan 0.000 0.588 190 A N 0.116 122.945 122.820 0.016 0.000 2.566 190 A HA 0.526 4.853 4.320 0.011 0.000 0.245 190 A C 0.767 178.373 177.584 0.037 0.000 1.056 190 A CA 0.959 53.014 52.037 0.030 0.000 0.757 190 A CB -0.366 18.646 19.000 0.020 0.000 0.979 190 A HN 2.288 nan 8.150 nan 0.000 0.508 191 A N 2.702 125.563 122.820 0.068 0.000 2.582 191 A HA 0.656 4.983 4.320 0.011 0.000 0.297 191 A C -1.325 176.333 177.584 0.124 0.000 1.059 191 A CA -0.241 51.850 52.037 0.090 0.000 0.705 191 A CB 1.537 20.594 19.000 0.095 0.000 1.279 191 A HN 1.022 nan 8.150 nan 0.000 0.404 192 D N 0.589 121.064 120.400 0.126 0.000 2.301 192 D HA 0.494 5.140 4.640 0.011 0.000 0.203 192 D C -1.265 175.083 176.300 0.081 0.000 1.300 192 D CA 0.257 54.324 54.000 0.111 0.000 0.899 192 D CB 1.147 41.986 40.800 0.065 0.000 1.597 192 D HN 0.468 nan 8.370 nan 0.000 0.538 193 S N 1.758 117.509 115.700 0.085 0.000 2.569 193 S HA 0.725 5.201 4.470 0.011 0.000 0.280 193 S C -1.167 173.204 174.600 -0.382 0.000 1.111 193 S CA -0.663 57.451 58.200 -0.143 0.000 0.887 193 S CB 1.876 65.013 63.200 -0.105 0.000 1.095 193 S HN 0.454 nan 8.310 nan 0.000 0.476 194 L N 2.151 122.998 121.223 -0.627 0.000 2.334 194 L HA 0.797 5.144 4.340 0.011 0.000 0.276 194 L C -1.794 174.592 176.870 -0.807 0.000 1.014 194 L CA -0.186 54.379 54.840 -0.459 0.000 0.815 194 L CB 0.647 42.593 42.059 -0.189 0.000 1.268 194 L HN 0.656 nan 8.230 nan 0.000 0.428 195 F N 0.976 120.987 119.950 0.102 0.000 2.626 195 F HA 0.405 4.936 4.527 0.008 0.000 0.311 195 F C 0.242 176.050 175.800 0.013 0.000 1.088 195 F CA -0.921 57.114 58.000 0.059 0.000 0.949 195 F CB 1.886 40.910 39.000 0.040 0.000 1.322 195 F HN 0.364 nan 8.300 nan 0.000 0.461 196 S N 2.160 117.969 115.700 0.183 0.000 2.509 196 S HA 0.058 4.534 4.470 0.011 0.000 0.287 196 S C 1.011 175.673 174.600 0.104 0.000 1.248 196 S CA -0.402 57.827 58.200 0.047 0.000 1.089 196 S CB 0.118 63.430 63.200 0.188 0.000 0.900 196 S HN 0.770 nan 8.310 nan 0.000 0.496 197 L N 4.444 125.673 121.223 0.010 0.000 2.156 197 L HA -0.005 4.341 4.340 0.011 0.000 0.208 197 L C 1.621 178.497 176.870 0.009 0.000 1.095 197 L CA 1.523 56.381 54.840 0.030 0.000 0.770 197 L CB -0.273 41.793 42.059 0.012 0.000 0.914 197 L HN 0.613 nan 8.230 nan 0.000 0.439 198 D N -0.747 119.642 120.400 -0.018 0.000 2.144 198 D HA -0.200 4.446 4.640 0.011 0.000 0.200 198 D C 1.933 178.176 176.300 -0.095 0.000 0.978 198 D CA 1.467 55.421 54.000 -0.076 0.000 0.833 198 D CB -0.148 40.571 40.800 -0.135 0.000 0.961 198 D HN 0.419 nan 8.370 nan 0.000 0.470 199 Y N 0.295 120.553 120.300 -0.070 0.000 2.220 199 Y HA -0.096 4.460 4.550 0.009 0.000 0.291 199 Y C 2.237 178.054 175.900 -0.138 0.000 1.129 199 Y CA 0.428 58.472 58.100 -0.093 0.000 1.161 199 Y CB -0.289 38.127 38.460 -0.073 0.000 0.997 199 Y HN -0.069 nan 8.280 nan 0.000 0.522 200 L N 0.736 121.991 121.223 0.052 0.000 2.079 200 L HA -0.219 4.127 4.340 0.011 0.000 0.210 200 L C 2.337 179.164 176.870 -0.071 0.000 1.081 200 L CA 1.852 56.658 54.840 -0.056 0.000 0.752 200 L CB -0.549 41.482 42.059 -0.047 0.000 0.896 200 L HN 0.104 nan 8.230 nan 0.000 0.433 201 K N -0.921 119.450 120.400 -0.049 0.000 2.025 201 K HA -0.186 4.140 4.320 0.011 0.000 0.207 201 K C 1.784 178.339 176.600 -0.075 0.000 1.049 201 K CA 1.659 57.913 56.287 -0.055 0.000 0.933 201 K CB -0.134 32.339 32.500 -0.046 0.000 0.714 201 K HN 0.300 nan 8.250 nan 0.000 0.438 202 D N 0.652 120.995 120.400 -0.095 0.000 2.104 202 D HA -0.187 4.460 4.640 0.011 0.000 0.194 202 D C 1.971 178.200 176.300 -0.118 0.000 0.994 202 D CA 1.473 55.411 54.000 -0.103 0.000 0.830 202 D CB -0.122 40.599 40.800 -0.132 0.000 0.959 202 D HN 0.277 nan 8.370 nan 0.000 0.452 203 M N 0.174 119.645 119.600 -0.215 0.000 2.082 203 M HA -0.232 4.255 4.480 0.011 0.000 0.258 203 M C 2.058 178.288 176.300 -0.117 0.000 1.071 203 M CA 1.459 56.524 55.300 -0.391 0.000 1.103 203 M CB -0.494 31.682 32.600 -0.707 0.000 1.307 203 M HN -0.045 nan 8.290 nan 0.000 0.409 204 N N 0.478 119.120 118.700 -0.096 0.000 2.132 204 N HA -0.187 4.560 4.740 0.011 0.000 0.191 204 N C 1.374 176.851 175.510 -0.054 0.000 1.015 204 N CA 1.487 54.502 53.050 -0.059 0.000 0.864 204 N CB -0.018 38.437 38.487 -0.053 0.000 1.006 204 N HN 0.241 nan 8.380 nan 0.000 0.430 205 K N -0.607 119.768 120.400 -0.042 0.000 2.127 205 K HA -0.159 4.167 4.320 0.011 0.000 0.208 205 K C 1.708 178.302 176.600 -0.010 0.000 1.047 205 K CA 1.469 57.739 56.287 -0.028 0.000 0.927 205 K CB -0.195 32.291 32.500 -0.022 0.000 0.716 205 K HN 0.315 nan 8.250 nan 0.000 0.450 206 A N 0.832 123.671 122.820 0.032 0.000 2.178 206 A HA 0.117 4.443 4.320 0.011 0.000 0.211 206 A C 0.939 178.538 177.584 0.024 0.000 1.157 206 A CA -0.086 51.997 52.037 0.077 0.000 0.780 206 A CB -0.047 19.067 19.000 0.190 0.000 0.828 206 A HN 0.104 nan 8.150 nan 0.000 0.476 207 I N 1.731 122.229 120.570 -0.120 0.000 2.533 207 I HA 0.129 4.305 4.170 0.011 0.000 0.284 207 I C -2.219 173.747 176.117 -0.251 0.000 1.109 207 I CA -1.747 59.280 61.300 -0.455 0.000 1.412 207 I CB 0.706 38.347 38.000 -0.599 0.000 1.396 207 I HN 0.042 nan 8.210 nan 0.000 0.543 208 P HA -0.023 nan 4.420 nan 0.000 0.267 208 P C 0.927 178.171 177.300 -0.094 0.000 1.201 208 P CA 0.049 63.096 63.100 -0.088 0.000 0.775 208 P CB 0.475 32.154 31.700 -0.035 0.000 0.854 209 T N -2.139 112.378 114.554 -0.063 0.000 2.929 209 T HA -0.170 4.186 4.350 0.011 0.000 0.271 209 T C 0.836 175.500 174.700 -0.060 0.000 1.085 209 T CA 1.523 63.586 62.100 -0.062 0.000 1.125 209 T CB -0.511 68.329 68.868 -0.047 0.000 0.874 209 T HN 0.527 nan 8.240 nan 0.000 0.494 210 D N 0.748 121.120 120.400 -0.047 0.000 2.479 210 D HA 0.359 5.006 4.640 0.011 0.000 0.218 210 D C 0.545 176.830 176.300 -0.025 0.000 1.177 210 D CA -0.374 53.604 54.000 -0.037 0.000 0.830 210 D CB -0.379 40.406 40.800 -0.025 0.000 1.014 210 D HN 0.505 nan 8.370 nan 0.000 0.503 211 A N 0.906 123.706 122.820 -0.034 0.000 2.587 211 A HA 0.058 4.385 4.320 0.011 0.000 0.235 211 A C 0.252 177.840 177.584 0.007 0.000 1.044 211 A CA 0.245 52.276 52.037 -0.011 0.000 0.754 211 A CB -0.030 18.924 19.000 -0.076 0.000 0.968 211 A HN 0.260 nan 8.150 nan 0.000 0.509 212 E N 0.802 121.029 120.200 0.044 0.000 2.259 212 E HA 0.442 4.799 4.350 0.011 0.000 0.281 212 E C -0.950 175.702 176.600 0.086 0.000 1.027 212 E CA -0.455 55.978 56.400 0.055 0.000 0.838 212 E CB 1.471 31.202 29.700 0.052 0.000 1.066 212 E HN 0.370 nan 8.360 nan 0.000 0.401 213 V N 3.169 123.131 119.914 0.079 0.000 2.448 213 V HA 0.262 4.389 4.120 0.011 0.000 0.295 213 V C -0.071 176.073 176.094 0.084 0.000 1.025 213 V CA -0.741 61.622 62.300 0.105 0.000 0.859 213 V CB 1.957 33.822 31.823 0.070 0.000 0.988 213 V HN 0.687 nan 8.190 nan 0.000 0.431 214 T N 4.381 119.005 114.554 0.116 0.000 2.795 214 T HA 0.577 4.934 4.350 0.011 0.000 0.282 214 T C -0.328 174.403 174.700 0.052 0.000 0.980 214 T CA -0.320 61.833 62.100 0.089 0.000 1.012 214 T CB 1.502 70.469 68.868 0.165 0.000 0.936 214 T HN 0.363 nan 8.240 nan 0.000 0.457 215 V N 4.181 124.068 119.914 -0.045 0.000 2.448 215 V HA 0.379 4.505 4.120 0.011 0.000 0.295 215 V C -0.096 175.945 176.094 -0.087 0.000 1.025 215 V CA -0.859 61.379 62.300 -0.104 0.000 0.859 215 V CB 1.606 33.295 31.823 -0.223 0.000 0.988 215 V HN 0.861 nan 8.190 nan 0.000 0.431 216 E N 4.582 124.754 120.200 -0.047 0.000 2.179 216 E HA 0.743 5.099 4.350 0.011 0.000 0.275 216 E C -1.235 175.367 176.600 0.002 0.000 0.945 216 E CA -0.801 55.591 56.400 -0.014 0.000 0.792 216 E CB 2.798 32.524 29.700 0.043 0.000 1.125 216 E HN 0.393 nan 8.360 nan 0.000 0.397 217 L N 1.453 122.682 121.223 0.011 0.000 2.472 217 L HA 0.708 5.054 4.340 0.011 0.000 0.260 217 L C -0.604 176.299 176.870 0.054 0.000 0.963 217 L CA -0.114 54.776 54.840 0.083 0.000 0.829 217 L CB 2.125 44.242 42.059 0.098 0.000 1.348 217 L HN 0.675 nan 8.230 nan 0.000 0.408 218 G N 2.043 110.901 108.800 0.096 0.000 3.085 218 G HA2 0.479 4.445 3.960 0.011 0.000 0.264 218 G HA3 0.479 4.445 3.960 0.011 0.000 0.264 218 G C -1.381 173.594 174.900 0.124 0.000 1.206 218 G CA -0.483 44.624 45.100 0.012 0.000 0.809 218 G HN 0.476 nan 8.290 nan 0.000 0.592 219 E N 1.355 121.637 120.200 0.136 0.000 2.114 219 E HA 0.341 4.698 4.350 0.011 0.000 0.266 219 E C -0.874 175.877 176.600 0.253 0.000 0.896 219 E CA -0.213 56.279 56.400 0.153 0.000 0.750 219 E CB 1.007 30.768 29.700 0.102 0.000 1.121 219 E HN 0.553 nan 8.360 nan 0.000 0.413 220 E N 1.852 122.138 120.200 0.144 0.000 2.197 220 E HA -0.255 4.101 4.350 0.011 0.000 0.184 220 E C -0.862 175.807 176.600 0.114 0.000 1.439 220 E CA 0.620 57.057 56.400 0.061 0.000 0.688 220 E CB -1.114 28.586 29.700 -0.001 0.000 1.090 220 E HN 0.319 nan 8.360 nan 0.000 0.341 221 F N -0.664 119.296 119.950 0.016 0.000 2.643 221 F HA 0.433 4.966 4.527 0.010 0.000 0.314 221 F C -2.162 173.738 175.800 0.166 0.000 1.096 221 F CA -2.317 55.724 58.000 0.069 0.000 0.953 221 F CB 1.800 40.846 39.000 0.077 0.000 1.345 221 F HN -0.198 nan 8.300 nan 0.000 0.468 222 P HA 0.093 nan 4.420 nan 0.000 0.270 222 P C -1.016 176.507 177.300 0.373 0.000 1.223 222 P CA -0.008 63.310 63.100 0.365 0.000 0.785 222 P CB 0.906 32.731 31.700 0.208 0.000 0.923 223 V N 2.081 122.129 119.914 0.223 0.000 2.617 223 V HA 0.333 4.460 4.120 0.011 0.000 0.298 223 V C -0.198 175.867 176.094 -0.048 0.000 1.048 223 V CA -0.526 61.772 62.300 -0.004 0.000 0.964 223 V CB 0.817 32.392 31.823 -0.414 0.000 1.004 223 V HN 0.382 nan 8.190 nan 0.000 0.466 224 K N 6.098 126.459 120.400 -0.064 0.000 2.207 224 K HA 0.667 4.993 4.320 0.011 0.000 0.255 224 K C -1.447 175.006 176.600 -0.244 0.000 0.941 224 K CA -0.557 55.636 56.287 -0.156 0.000 0.825 224 K CB 1.960 34.349 32.500 -0.185 0.000 1.119 224 K HN 0.581 nan 8.250 nan 0.000 0.430 225 L N 2.934 124.018 121.223 -0.231 0.000 2.365 225 L HA 0.481 4.827 4.340 0.011 0.000 0.273 225 L C -0.806 175.918 176.870 -0.244 0.000 1.000 225 L CA -0.925 53.832 54.840 -0.139 0.000 0.819 225 L CB 1.544 43.672 42.059 0.115 0.000 1.284 225 L HN 0.623 nan 8.230 nan 0.000 0.418 226 H N 2.174 121.309 119.070 0.108 0.000 2.529 226 H HA 0.618 5.181 4.556 0.012 0.000 0.348 226 H C -1.285 174.130 175.328 0.146 0.000 1.079 226 H CA -0.555 55.515 56.048 0.036 0.000 1.198 226 H CB 1.941 31.697 29.762 -0.010 0.000 1.521 226 H HN 0.528 nan 8.280 nan 0.000 0.514 227 Y N -0.473 119.867 120.300 0.067 0.000 2.638 227 Y HA 0.511 5.067 4.550 0.011 0.000 0.335 227 Y C -1.490 174.409 175.900 -0.002 0.000 1.155 227 Y CA -1.254 56.863 58.100 0.029 0.000 1.046 227 Y CB 1.365 39.837 38.460 0.018 0.000 1.303 227 Y HN 0.482 nan 8.280 nan 0.000 0.460 228 Q N 2.261 122.146 119.800 0.142 0.000 2.306 228 Q HA 0.735 5.081 4.340 0.011 0.000 0.265 228 Q C -0.710 175.350 176.000 0.100 0.000 1.022 228 Q CA -1.048 54.768 55.803 0.022 0.000 0.853 228 Q CB 3.033 31.779 28.738 0.015 0.000 1.327 228 Q HN 0.750 nan 8.270 nan 0.000 0.449 229 I N -2.366 118.210 120.570 0.010 0.000 3.445 229 I HA 0.843 5.019 4.170 0.011 0.000 0.303 229 I C -0.270 175.832 176.117 -0.025 0.000 1.129 229 I CA -1.216 60.100 61.300 0.026 0.000 0.989 229 I CB 1.648 39.667 38.000 0.032 0.000 1.314 229 I HN 0.689 nan 8.210 nan 0.000 0.488 230 A N 1.405 124.202 122.820 -0.039 0.000 2.745 230 A HA -0.235 4.091 4.320 0.011 0.000 0.296 230 A C 0.700 178.256 177.584 -0.047 0.000 1.500 230 A CA 1.484 53.481 52.037 -0.066 0.000 0.766 230 A CB -2.209 16.724 19.000 -0.111 0.000 1.030 230 A HN 1.208 nan 8.150 nan 0.000 0.489 231 E N -3.408 116.776 120.200 -0.026 0.000 2.637 231 E HA -0.097 4.260 4.350 0.011 0.000 0.265 231 E C 1.725 178.316 176.600 -0.016 0.000 1.073 231 E CA 2.543 58.932 56.400 -0.017 0.000 0.778 231 E CB -1.633 28.055 29.700 -0.020 0.000 1.362 231 E HN 2.538 nan 8.360 nan 0.000 0.413 232 G N -1.301 107.490 108.800 -0.015 0.000 2.157 232 G HA2 -0.340 3.626 3.960 0.011 0.000 0.248 232 G HA3 -0.340 3.626 3.960 0.011 0.000 0.248 232 G C 0.807 175.688 174.900 -0.032 0.000 0.979 232 G CA 0.503 45.592 45.100 -0.019 0.000 0.650 232 G HN 0.254 nan 8.290 nan 0.000 0.529 233 M N 0.381 119.957 119.600 -0.039 0.000 2.514 233 M HA 0.242 4.729 4.480 0.011 0.000 0.258 233 M C 1.358 177.622 176.300 -0.061 0.000 1.119 233 M CA 1.232 56.504 55.300 -0.046 0.000 1.111 233 M CB -0.199 32.369 32.600 -0.054 0.000 1.390 233 M HN 0.526 nan 8.290 nan 0.000 0.475 234 G N 0.638 109.395 108.800 -0.072 0.000 2.542 234 G HA2 0.551 4.518 3.960 0.011 0.000 0.311 234 G HA3 0.551 4.518 3.960 0.011 0.000 0.311 234 G C -0.900 173.928 174.900 -0.120 0.000 1.298 234 G CA -0.339 44.704 45.100 -0.095 0.000 0.973 234 G HN 0.188 nan 8.290 nan 0.000 0.487 235 T N -0.338 114.124 114.554 -0.154 0.000 2.848 235 T HA 0.684 5.040 4.350 0.011 0.000 0.285 235 T C -0.663 173.853 174.700 -0.308 0.000 0.995 235 T CA -0.784 61.193 62.100 -0.206 0.000 0.970 235 T CB 1.584 70.369 68.868 -0.138 0.000 0.976 235 T HN 0.253 nan 8.240 nan 0.000 0.441 236 I N 2.720 122.964 120.570 -0.545 0.000 2.474 236 I HA 0.515 4.691 4.170 0.011 0.000 0.294 236 I C 0.156 175.973 176.117 -0.501 0.000 1.005 236 I CA -0.569 60.336 61.300 -0.658 0.000 1.113 236 I CB 2.012 39.312 38.000 -1.166 0.000 1.289 236 I HN 0.820 nan 8.210 nan 0.000 0.436 237 T N 5.875 120.217 114.554 -0.352 0.000 2.841 237 T HA 0.586 4.942 4.350 0.011 0.000 0.283 237 T C -0.815 173.706 174.700 -0.299 0.000 1.000 237 T CA -0.385 61.590 62.100 -0.208 0.000 0.977 237 T CB 1.200 70.082 68.868 0.023 0.000 0.979 237 T HN 0.223 nan 8.240 nan 0.000 0.446 238 Y N 1.652 121.908 120.300 -0.074 0.000 2.487 238 Y HA 0.692 5.250 4.550 0.014 0.000 0.337 238 Y C 0.099 175.946 175.900 -0.087 0.000 1.076 238 Y CA -1.268 56.804 58.100 -0.046 0.000 1.115 238 Y CB 2.184 40.637 38.460 -0.011 0.000 1.235 238 Y HN 0.377 nan 8.280 nan 0.000 0.468 239 M N 3.951 123.647 119.600 0.159 0.000 2.327 239 M HA 0.484 4.971 4.480 0.011 0.000 0.298 239 M C -2.319 173.993 176.300 0.019 0.000 1.065 239 M CA -1.033 54.300 55.300 0.055 0.000 0.916 239 M CB 1.672 34.304 32.600 0.054 0.000 1.630 239 M HN 0.603 nan 8.290 nan 0.000 0.442 240 L N 4.549 125.755 121.223 -0.028 0.000 2.381 240 L HA 0.833 5.179 4.340 0.011 0.000 0.274 240 L C -0.668 176.254 176.870 0.087 0.000 0.988 240 L CA -0.131 54.677 54.840 -0.055 0.000 0.824 240 L CB 1.700 43.662 42.059 -0.162 0.000 1.263 240 L HN 0.805 nan 8.230 nan 0.000 0.410 241 A N 6.969 129.813 122.820 0.040 0.000 2.445 241 A HA 0.603 4.929 4.320 0.011 0.000 0.242 241 A C -2.367 175.326 177.584 0.182 0.000 1.075 241 A CA -0.735 51.347 52.037 0.076 0.000 0.777 241 A CB -0.706 18.276 19.000 -0.031 0.000 1.013 241 A HN 0.624 nan 8.150 nan 0.000 0.493 242 P HA 0.398 nan 4.420 nan 0.000 0.276 242 P C -0.473 176.750 177.300 -0.128 0.000 1.261 242 P CA -0.318 62.703 63.100 -0.131 0.000 0.800 242 P CB 0.905 32.471 31.700 -0.224 0.000 1.066 243 R N 0.000 120.382 120.500 -0.197 0.000 2.786 243 R HA 0.000 4.346 4.340 0.011 0.000 0.208 243 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 243 R CB 0.000 30.347 30.300 0.078 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535