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 2dtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFSDLRDKVV IVTGASMGIG RAIAERFVDE GSKVIDLSIH DPGEAKYDHI DATA SEQUENCE ECDVTNPDQV KASIDHIFKE YGSISVLVNN AGIESYGKIE SMSMGEWRRI DATA SEQUENCE IDVNLFGYYY ASKFAIPYMI RSRDPSIVNI SSVQASIITK NASAYVTSKH DATA SEQUENCE AVIGLTKSIA LDYAPLLRCN AVcPATIDTP LVRKAAELEV GSDPMRIEKK DATA SEQUENCE ISEWGHEHPM QRIGKPQEVA SAVAFLASRE ASFITGTcLY VDGGLSIRAP DATA SEQUENCE ISTPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.516 174.900 -0.639 0.000 0.946 1 G CA 0.000 44.803 45.100 -0.495 0.000 0.502 2 F N 1.527 121.472 119.950 -0.007 0.000 2.311 2 F HA 0.403 4.928 4.527 -0.004 0.000 0.371 2 F C 1.567 177.371 175.800 0.007 0.000 1.083 2 F CA -0.554 57.450 58.000 0.006 0.000 1.113 2 F CB 1.821 40.822 39.000 0.002 0.000 1.349 2 F HN 0.316 nan 8.300 nan 0.000 0.470 3 S N 0.826 116.590 115.700 0.107 0.000 2.402 3 S HA -0.241 4.226 4.470 -0.004 0.000 0.233 3 S C 1.932 176.587 174.600 0.091 0.000 1.030 3 S CA 1.730 59.975 58.200 0.075 0.000 1.003 3 S CB -0.272 62.955 63.200 0.045 0.000 0.813 3 S HN 0.803 nan 8.310 nan 0.000 0.477 4 D N 1.274 121.742 120.400 0.112 0.000 2.350 4 D HA -0.098 4.540 4.640 -0.004 0.000 0.216 4 D C 1.553 177.908 176.300 0.092 0.000 0.968 4 D CA 0.608 54.660 54.000 0.087 0.000 0.894 4 D CB -0.274 40.572 40.800 0.076 0.000 0.909 4 D HN 0.391 nan 8.370 nan 0.000 0.520 5 L N 0.630 121.928 121.223 0.126 0.000 2.418 5 L HA 0.026 4.363 4.340 -0.004 0.000 0.218 5 L C 1.393 178.337 176.870 0.123 0.000 1.125 5 L CA -0.127 54.800 54.840 0.145 0.000 0.835 5 L CB -0.305 41.874 42.059 0.201 0.000 0.953 5 L HN -0.008 nan 8.230 nan 0.000 0.454 6 R N 0.552 121.109 120.500 0.096 0.000 2.538 6 R HA -0.066 4.272 4.340 -0.004 0.000 0.282 6 R C -0.299 176.038 176.300 0.062 0.000 1.009 6 R CA 0.290 56.436 56.100 0.076 0.000 1.063 6 R CB 0.120 30.455 30.300 0.059 0.000 0.945 6 R HN 0.156 nan 8.270 nan 0.000 0.414 7 D N -0.127 120.308 120.400 0.058 0.000 2.946 7 D HA -0.164 4.474 4.640 -0.004 0.000 0.202 7 D C -0.660 175.659 176.300 0.031 0.000 1.068 7 D CA 1.545 55.571 54.000 0.044 0.000 1.011 7 D CB -0.555 40.267 40.800 0.036 0.000 1.105 7 D HN 0.694 nan 8.370 nan 0.000 0.425 8 K N 0.662 121.081 120.400 0.032 0.000 2.185 8 K HA 0.439 4.756 4.320 -0.004 0.000 0.271 8 K C 0.234 176.807 176.600 -0.045 0.000 1.013 8 K CA -0.514 55.776 56.287 0.004 0.000 0.943 8 K CB 1.702 34.214 32.500 0.020 0.000 0.998 8 K HN -0.183 nan 8.250 nan 0.000 0.468 9 V N 3.429 123.290 119.914 -0.088 0.000 2.455 9 V HA 0.110 4.228 4.120 -0.004 0.000 0.273 9 V C -0.208 175.754 176.094 -0.221 0.000 1.045 9 V CA -0.421 61.765 62.300 -0.191 0.000 0.976 9 V CB 1.032 32.735 31.823 -0.199 0.000 0.993 9 V HN 0.399 nan 8.190 nan 0.000 0.475 10 V N 7.011 126.746 119.914 -0.299 0.000 2.487 10 V HA 0.504 4.622 4.120 -0.004 0.000 0.298 10 V C -0.188 175.678 176.094 -0.379 0.000 1.028 10 V CA -0.463 61.594 62.300 -0.405 0.000 0.860 10 V CB 1.886 33.311 31.823 -0.663 0.000 0.991 10 V HN 0.656 nan 8.190 nan 0.000 0.427 11 I N 4.828 125.203 120.570 -0.326 0.000 2.377 11 I HA 0.554 4.722 4.170 -0.004 0.000 0.293 11 I C -0.714 175.247 176.117 -0.260 0.000 0.987 11 I CA -0.758 60.394 61.300 -0.246 0.000 1.185 11 I CB 1.965 39.866 38.000 -0.166 0.000 1.341 11 I HN 0.285 nan 8.210 nan 0.000 0.455 12 V N 4.279 124.065 119.914 -0.212 0.000 2.483 12 V HA 0.316 4.433 4.120 -0.004 0.000 0.297 12 V C 0.195 176.227 176.094 -0.104 0.000 1.027 12 V CA -0.692 61.497 62.300 -0.185 0.000 0.855 12 V CB 1.845 33.544 31.823 -0.207 0.000 0.995 12 V HN 0.848 nan 8.190 nan 0.000 0.424 13 T N 0.598 115.098 114.554 -0.090 0.000 2.889 13 T HA 0.564 4.911 4.350 -0.004 0.000 0.291 13 T C 0.955 175.663 174.700 0.013 0.000 0.995 13 T CA 0.356 62.439 62.100 -0.028 0.000 1.092 13 T CB 1.356 70.209 68.868 -0.025 0.000 0.954 13 T HN 2.044 nan 8.240 nan 0.000 0.506 14 G N 1.393 110.230 108.800 0.062 0.000 2.314 14 G HA2 0.006 3.964 3.960 -0.004 0.000 0.292 14 G HA3 0.006 3.964 3.960 -0.004 0.000 0.292 14 G C 0.526 175.478 174.900 0.087 0.000 1.059 14 G CA -0.087 45.070 45.100 0.095 0.000 0.982 14 G HN 1.594 nan 8.290 nan 0.000 0.505 15 A N -0.102 122.770 122.820 0.086 0.000 2.507 15 A HA 0.626 4.943 4.320 -0.004 0.000 0.270 15 A C 2.073 179.752 177.584 0.159 0.000 1.318 15 A CA 1.332 53.395 52.037 0.044 0.000 0.924 15 A CB -0.176 18.756 19.000 -0.114 0.000 1.061 15 A HN 1.636 nan 8.150 nan 0.000 0.516 16 S N -0.261 115.557 115.700 0.197 0.000 2.496 16 S HA 0.253 4.720 4.470 -0.004 0.000 0.224 16 S C 0.733 175.424 174.600 0.152 0.000 0.996 16 S CA 0.722 59.045 58.200 0.205 0.000 0.927 16 S CB -0.591 62.726 63.200 0.194 0.000 0.774 16 S HN 0.834 nan 8.310 nan 0.000 0.524 17 M N -2.698 116.977 119.600 0.125 0.000 3.008 17 M HA 0.654 5.131 4.480 -0.004 0.000 0.271 17 M C 0.614 176.961 176.300 0.077 0.000 1.265 17 M CA -0.349 55.005 55.300 0.090 0.000 0.817 17 M CB 0.513 33.151 32.600 0.062 0.000 1.638 17 M HN 0.297 nan 8.290 nan 0.000 0.479 18 G N 1.127 109.965 108.800 0.063 0.000 2.634 18 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.309 18 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.309 18 G C 0.474 175.405 174.900 0.052 0.000 1.265 18 G CA 0.958 46.092 45.100 0.056 0.000 0.998 18 G HN 0.954 nan 8.290 nan 0.000 0.551 19 I N 1.724 122.324 120.570 0.050 0.000 2.226 19 I HA -0.077 4.090 4.170 -0.004 0.000 0.245 19 I C 3.104 179.243 176.117 0.037 0.000 1.100 19 I CA 1.926 63.252 61.300 0.043 0.000 1.374 19 I CB -0.704 37.323 38.000 0.046 0.000 1.057 19 I HN 0.627 nan 8.210 nan 0.000 0.413 20 G N 0.548 109.371 108.800 0.039 0.000 2.440 20 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.218 20 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.218 20 G C 1.764 176.650 174.900 -0.022 0.000 1.154 20 G CA 0.858 45.967 45.100 0.015 0.000 0.767 20 G HN 0.318 nan 8.290 nan 0.000 0.552 21 R N 0.599 121.108 120.500 0.015 0.000 2.075 21 R HA 0.094 4.431 4.340 -0.004 0.000 0.232 21 R C 2.774 179.075 176.300 0.003 0.000 1.126 21 R CA 1.464 57.574 56.100 0.017 0.000 0.963 21 R CB -0.411 29.958 30.300 0.116 0.000 0.858 21 R HN 0.261 nan 8.270 nan 0.000 0.435 22 A N 1.036 123.872 122.820 0.028 0.000 1.933 22 A HA -0.094 4.223 4.320 -0.004 0.000 0.218 22 A C 2.127 179.726 177.584 0.025 0.000 1.175 22 A CA 1.220 53.276 52.037 0.032 0.000 0.628 22 A CB -0.395 18.625 19.000 0.033 0.000 0.814 22 A HN 0.377 nan 8.150 nan 0.000 0.444 23 I N -0.451 120.136 120.570 0.028 0.000 2.252 23 I HA -0.240 3.927 4.170 -0.004 0.000 0.245 23 I C 2.980 179.191 176.117 0.157 0.000 1.102 23 I CA 0.955 62.313 61.300 0.096 0.000 1.385 23 I CB -0.321 37.748 38.000 0.114 0.000 1.064 23 I HN 0.355 nan 8.210 nan 0.000 0.414 24 A N 0.559 123.344 122.820 -0.058 0.000 1.877 24 A HA -0.238 4.080 4.320 -0.004 0.000 0.216 24 A C 2.192 179.734 177.584 -0.070 0.000 1.186 24 A CA 1.773 53.665 52.037 -0.242 0.000 0.620 24 A CB -0.630 17.769 19.000 -1.002 0.000 0.822 24 A HN 0.436 nan 8.150 nan 0.000 0.443 25 E N -1.041 119.145 120.200 -0.024 0.000 2.110 25 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 25 E C 2.265 178.915 176.600 0.084 0.000 0.988 25 E CA 1.241 57.704 56.400 0.104 0.000 0.804 25 E CB -0.115 29.658 29.700 0.122 0.000 0.745 25 E HN 0.494 nan 8.360 nan 0.000 0.458 26 R N 0.722 121.249 120.500 0.044 0.000 2.066 26 R HA -0.123 4.214 4.340 -0.004 0.000 0.232 26 R C 1.789 178.062 176.300 -0.045 0.000 1.131 26 R CA 1.468 57.551 56.100 -0.030 0.000 0.955 26 R CB -0.743 29.489 30.300 -0.114 0.000 0.851 26 R HN 0.115 nan 8.270 nan 0.000 0.432 27 F N -0.358 119.597 119.950 0.008 0.000 2.171 27 F HA -0.134 4.390 4.527 -0.004 0.000 0.300 27 F C 2.304 178.119 175.800 0.025 0.000 1.090 27 F CA 1.265 59.272 58.000 0.011 0.000 1.293 27 F CB -0.353 38.629 39.000 -0.031 0.000 1.013 27 F HN -0.145 nan 8.300 nan 0.000 0.486 28 V N 0.005 120.045 119.914 0.209 0.000 2.295 28 V HA -0.304 3.813 4.120 -0.004 0.000 0.246 28 V C 1.837 177.999 176.094 0.113 0.000 1.049 28 V CA 2.096 64.492 62.300 0.161 0.000 1.024 28 V CB -0.535 31.397 31.823 0.182 0.000 0.648 28 V HN 0.256 nan 8.190 nan 0.000 0.447 29 D N -0.313 120.139 120.400 0.086 0.000 2.263 29 D HA -0.124 4.514 4.640 -0.004 0.000 0.208 29 D C 2.057 178.381 176.300 0.041 0.000 0.971 29 D CA 0.762 54.792 54.000 0.051 0.000 0.867 29 D CB -0.137 40.680 40.800 0.028 0.000 0.929 29 D HN 0.452 nan 8.370 nan 0.000 0.492 30 E N -0.351 119.881 120.200 0.053 0.000 2.481 30 E HA 0.085 4.432 4.350 -0.004 0.000 0.195 30 E C 1.437 178.085 176.600 0.079 0.000 1.047 30 E CA 0.500 56.934 56.400 0.057 0.000 0.867 30 E CB 0.386 30.126 29.700 0.066 0.000 0.858 30 E HN 0.332 nan 8.360 nan 0.000 0.513 31 G N 1.254 110.106 108.800 0.086 0.000 2.141 31 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.231 31 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.231 31 G C 0.411 175.366 174.900 0.091 0.000 0.984 31 G CA 0.425 45.572 45.100 0.079 0.000 0.660 31 G HN 0.233 nan 8.290 nan 0.000 0.525 32 S N -0.065 115.711 115.700 0.126 0.000 2.614 32 S HA 0.494 4.962 4.470 -0.004 0.000 0.265 32 S C 0.466 175.107 174.600 0.068 0.000 1.303 32 S CA -0.177 58.091 58.200 0.112 0.000 1.000 32 S CB 1.053 64.368 63.200 0.192 0.000 0.935 32 S HN 0.397 nan 8.310 nan 0.000 0.551 33 K N 1.783 122.187 120.400 0.006 0.000 2.268 33 K HA 0.403 4.721 4.320 -0.004 0.000 0.276 33 K C -1.217 175.293 176.600 -0.150 0.000 1.080 33 K CA -0.328 55.940 56.287 -0.032 0.000 0.910 33 K CB 0.769 33.249 32.500 -0.033 0.000 1.163 33 K HN 0.224 nan 8.250 nan 0.000 0.465 34 V N 4.912 124.788 119.914 -0.063 0.000 2.427 34 V HA 0.385 4.502 4.120 -0.004 0.000 0.286 34 V C -0.240 175.820 176.094 -0.056 0.000 1.034 34 V CA -0.915 61.328 62.300 -0.093 0.000 0.893 34 V CB 1.123 32.943 31.823 -0.005 0.000 0.982 34 V HN 0.516 nan 8.190 nan 0.000 0.452 35 I N 3.610 124.099 120.570 -0.135 0.000 2.418 35 I HA 0.387 4.554 4.170 -0.004 0.000 0.287 35 I C -0.448 175.660 176.117 -0.015 0.000 1.008 35 I CA -0.307 60.965 61.300 -0.047 0.000 1.104 35 I CB 1.770 39.689 38.000 -0.135 0.000 1.264 35 I HN 0.620 nan 8.210 nan 0.000 0.438 36 D N 6.880 127.356 120.400 0.127 0.000 2.249 36 D HA 0.443 5.081 4.640 -0.004 0.000 0.246 36 D C -1.046 175.295 176.300 0.068 0.000 1.114 36 D CA -0.088 53.993 54.000 0.135 0.000 0.854 36 D CB 0.893 41.931 40.800 0.397 0.000 1.132 36 D HN 0.412 nan 8.370 nan 0.000 0.461 37 L N 4.020 125.255 121.223 0.019 0.000 2.301 37 L HA 0.458 4.795 4.340 -0.004 0.000 0.278 37 L C -0.223 176.671 176.870 0.040 0.000 1.022 37 L CA -0.499 54.325 54.840 -0.025 0.000 0.854 37 L CB 0.756 42.800 42.059 -0.026 0.000 1.226 37 L HN 0.533 nan 8.230 nan 0.000 0.429 38 S N 1.723 117.471 115.700 0.080 0.000 2.625 38 S HA 0.485 4.952 4.470 -0.004 0.000 0.271 38 S C 0.512 175.188 174.600 0.127 0.000 1.161 38 S CA -0.929 57.346 58.200 0.125 0.000 0.820 38 S CB 1.395 64.714 63.200 0.198 0.000 1.137 38 S HN 0.545 nan 8.310 nan 0.000 0.470 39 I N -1.603 118.948 120.570 -0.033 0.000 3.059 39 I HA 0.301 4.469 4.170 -0.004 0.000 0.270 39 I C 0.333 176.363 176.117 -0.146 0.000 1.238 39 I CA 0.213 61.431 61.300 -0.136 0.000 1.478 39 I CB -0.651 37.169 38.000 -0.301 0.000 1.097 39 I HN 0.533 nan 8.210 nan 0.000 0.455 40 H N 1.404 120.552 119.070 0.131 0.000 2.499 40 H HA 0.411 4.964 4.556 -0.004 0.000 0.340 40 H C -0.980 174.300 175.328 -0.079 0.000 1.148 40 H CA -1.024 55.052 56.048 0.047 0.000 1.215 40 H CB 1.073 30.856 29.762 0.035 0.000 1.529 40 H HN 0.055 nan 8.280 nan 0.000 0.510 41 D N 3.577 123.945 120.400 -0.052 0.000 2.277 41 D HA 0.058 4.695 4.640 -0.004 0.000 0.249 41 D C -1.418 174.759 176.300 -0.204 0.000 1.134 41 D CA -1.866 51.918 54.000 -0.361 0.000 0.863 41 D CB 1.183 41.857 40.800 -0.210 0.000 1.143 41 D HN 0.451 nan 8.370 nan 0.000 0.458 42 P HA 0.050 nan 4.420 nan 0.000 0.252 42 P C 0.829 178.059 177.300 -0.117 0.000 1.265 42 P CA 0.134 63.184 63.100 -0.084 0.000 0.775 42 P CB 0.177 31.878 31.700 0.001 0.000 1.128 43 G N 2.482 111.202 108.800 -0.132 0.000 2.574 43 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.282 43 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.282 43 G C -0.262 174.565 174.900 -0.122 0.000 1.257 43 G CA 0.117 45.157 45.100 -0.100 0.000 0.956 43 G HN 0.585 nan 8.290 nan 0.000 0.560 44 E N 0.597 120.743 120.200 -0.090 0.000 2.161 44 E HA 0.502 4.849 4.350 -0.004 0.000 0.263 44 E C 0.205 176.724 176.600 -0.135 0.000 1.185 44 E CA 0.125 56.469 56.400 -0.093 0.000 0.938 44 E CB 0.371 30.038 29.700 -0.055 0.000 1.023 44 E HN 1.479 nan 8.360 nan 0.000 0.433 45 A N 3.655 126.341 122.820 -0.224 0.000 2.515 45 A HA 0.339 4.657 4.320 -0.004 0.000 0.296 45 A C 0.229 177.640 177.584 -0.288 0.000 1.094 45 A CA -0.964 50.854 52.037 -0.365 0.000 0.718 45 A CB 1.651 20.109 19.000 -0.904 0.000 1.307 45 A HN 0.558 nan 8.150 nan 0.000 0.408 46 K N -0.369 119.929 120.400 -0.169 0.000 2.365 46 K HA 0.073 4.391 4.320 -0.004 0.000 0.197 46 K C -0.293 176.337 176.600 0.050 0.000 1.042 46 K CA 0.808 57.088 56.287 -0.012 0.000 0.987 46 K CB -0.158 32.393 32.500 0.084 0.000 0.779 46 K HN 0.705 nan 8.250 nan 0.000 0.484 47 Y N -0.349 119.987 120.300 0.060 0.000 2.432 47 Y HA 0.392 4.939 4.550 -0.004 0.000 0.322 47 Y C 0.086 176.035 175.900 0.082 0.000 1.246 47 Y CA -2.102 56.036 58.100 0.062 0.000 1.268 47 Y CB 0.310 38.804 38.460 0.056 0.000 1.276 47 Y HN -0.220 nan 8.280 nan 0.000 0.499 48 D N 0.273 120.818 120.400 0.242 0.000 2.344 48 D HA 0.138 4.775 4.640 -0.004 0.000 0.244 48 D C -1.207 175.257 176.300 0.272 0.000 1.134 48 D CA 0.052 54.172 54.000 0.200 0.000 0.930 48 D CB 0.544 41.474 40.800 0.216 0.000 1.175 48 D HN 0.796 nan 8.370 nan 0.000 0.437 49 H N 2.220 121.359 119.070 0.115 0.000 2.894 49 H HA 0.432 4.986 4.556 -0.004 0.000 0.367 49 H C -1.298 174.080 175.328 0.085 0.000 1.144 49 H CA -0.686 55.429 56.048 0.113 0.000 1.180 49 H CB 0.866 30.679 29.762 0.085 0.000 1.758 49 H HN 0.324 nan 8.280 nan 0.000 0.541 50 I N 3.554 123.700 120.570 -0.708 0.000 2.478 50 I HA 0.046 4.213 4.170 -0.004 0.000 0.287 50 I C -0.237 175.468 176.117 -0.687 0.000 1.042 50 I CA -0.799 60.196 61.300 -0.510 0.000 1.067 50 I CB 2.197 40.087 38.000 -0.183 0.000 1.233 50 I HN 0.581 nan 8.210 nan 0.000 0.431 51 E N 5.487 125.442 120.200 -0.409 0.000 2.498 51 E HA 0.102 4.449 4.350 -0.004 0.000 0.252 51 E C -1.183 175.354 176.600 -0.105 0.000 1.025 51 E CA 0.374 56.702 56.400 -0.120 0.000 0.938 51 E CB 0.576 30.287 29.700 0.017 0.000 0.947 51 E HN 0.605 nan 8.360 nan 0.000 0.478 52 C N 5.699 124.961 119.300 -0.063 0.000 2.871 52 C HA 0.309 4.766 4.460 -0.004 0.000 0.378 52 C C -1.706 173.277 174.990 -0.012 0.000 1.052 52 C CA -0.933 58.059 59.018 -0.044 0.000 1.250 52 C CB 1.229 28.936 27.740 -0.054 0.000 1.689 52 C HN 0.840 nan 8.230 nan 0.000 0.506 53 D N 3.319 123.716 120.400 -0.005 0.000 2.359 53 D HA 0.234 4.871 4.640 -0.004 0.000 0.230 53 D C 1.320 177.656 176.300 0.059 0.000 1.118 53 D CA -0.117 53.893 54.000 0.016 0.000 0.844 53 D CB 1.758 42.561 40.800 0.006 0.000 1.059 53 D HN 0.700 nan 8.370 nan 0.000 0.493 54 V N 2.216 122.191 119.914 0.101 0.000 3.026 54 V HA -0.141 3.977 4.120 -0.004 0.000 0.265 54 V C 1.660 177.935 176.094 0.301 0.000 1.121 54 V CA 1.999 64.410 62.300 0.186 0.000 1.142 54 V CB -1.479 30.462 31.823 0.196 0.000 0.730 54 V HN 0.655 nan 8.190 nan 0.000 0.503 55 T N -2.750 111.941 114.554 0.229 0.000 3.100 55 T HA 0.096 4.444 4.350 -0.004 0.000 0.253 55 T C 0.857 175.673 174.700 0.193 0.000 1.118 55 T CA 0.418 62.699 62.100 0.303 0.000 1.058 55 T CB -0.557 68.421 68.868 0.183 0.000 0.953 55 T HN 0.487 nan 8.240 nan 0.000 0.515 56 N N 2.865 121.601 118.700 0.060 0.000 2.527 56 N HA 0.253 4.990 4.740 -0.004 0.000 0.236 56 N C -1.690 173.695 175.510 -0.208 0.000 0.999 56 N CA -2.534 50.471 53.050 -0.076 0.000 0.935 56 N CB 1.935 40.390 38.487 -0.052 0.000 1.132 56 N HN 0.054 nan 8.380 nan 0.000 0.511 57 P HA -0.088 nan 4.420 nan 0.000 0.218 57 P C 0.279 177.349 177.300 -0.384 0.000 1.149 57 P CA 1.008 63.756 63.100 -0.587 0.000 0.817 57 P CB 0.670 31.837 31.700 -0.889 0.000 0.785 58 D N -0.106 120.116 120.400 -0.296 0.000 2.117 58 D HA -0.144 4.494 4.640 -0.004 0.000 0.198 58 D C 2.232 178.390 176.300 -0.237 0.000 0.982 58 D CA 1.009 54.849 54.000 -0.267 0.000 0.828 58 D CB -0.540 40.157 40.800 -0.171 0.000 0.967 58 D HN 0.289 nan 8.370 nan 0.000 0.464 59 Q N 0.455 120.152 119.800 -0.172 0.000 2.123 59 Q HA -0.080 4.258 4.340 -0.004 0.000 0.199 59 Q C 2.098 178.023 176.000 -0.125 0.000 0.966 59 Q CA 0.689 56.416 55.803 -0.126 0.000 0.845 59 Q CB 0.262 28.950 28.738 -0.083 0.000 0.907 59 Q HN 0.031 nan 8.270 nan 0.000 0.439 60 V N 1.300 121.139 119.914 -0.126 0.000 2.261 60 V HA -0.285 3.832 4.120 -0.004 0.000 0.246 60 V C 2.375 178.383 176.094 -0.143 0.000 1.047 60 V CA 2.205 64.472 62.300 -0.055 0.000 1.015 60 V CB -0.626 31.249 31.823 0.087 0.000 0.642 60 V HN 0.397 nan 8.190 nan 0.000 0.446 61 K N 0.309 120.430 120.400 -0.466 0.000 2.009 61 K HA -0.222 4.096 4.320 -0.004 0.000 0.210 61 K C 2.198 178.644 176.600 -0.258 0.000 1.049 61 K CA 1.805 57.684 56.287 -0.679 0.000 0.929 61 K CB -0.414 31.316 32.500 -1.284 0.000 0.714 61 K HN 0.403 nan 8.250 nan 0.000 0.440 62 A N 0.676 123.368 122.820 -0.213 0.000 1.908 62 A HA -0.161 4.157 4.320 -0.004 0.000 0.218 62 A C 2.205 179.774 177.584 -0.026 0.000 1.181 62 A CA 2.193 54.171 52.037 -0.098 0.000 0.627 62 A CB -0.712 18.226 19.000 -0.104 0.000 0.818 62 A HN 0.418 nan 8.150 nan 0.000 0.445 63 S N -0.256 115.421 115.700 -0.038 0.000 2.356 63 S HA -0.106 4.362 4.470 -0.004 0.000 0.223 63 S C 1.823 176.460 174.600 0.062 0.000 1.032 63 S CA 1.496 59.702 58.200 0.010 0.000 1.005 63 S CB -0.468 62.719 63.200 -0.021 0.000 0.867 63 S HN 0.541 nan 8.310 nan 0.000 0.449 64 I N 1.712 122.309 120.570 0.046 0.000 2.252 64 I HA -0.185 3.983 4.170 -0.004 0.000 0.245 64 I C 1.995 178.134 176.117 0.037 0.000 1.102 64 I CA 1.085 62.427 61.300 0.070 0.000 1.385 64 I CB -0.425 37.666 38.000 0.152 0.000 1.064 64 I HN 0.180 nan 8.210 nan 0.000 0.414 65 D N -0.143 120.308 120.400 0.084 0.000 2.104 65 D HA -0.261 4.377 4.640 -0.004 0.000 0.194 65 D C 1.984 178.307 176.300 0.037 0.000 0.994 65 D CA 1.612 55.655 54.000 0.071 0.000 0.830 65 D CB -0.461 40.415 40.800 0.126 0.000 0.959 65 D HN 0.434 nan 8.370 nan 0.000 0.452 66 H N 0.528 119.594 119.070 -0.007 0.000 2.353 66 H HA -0.024 4.529 4.556 -0.004 0.000 0.300 66 H C 2.173 177.510 175.328 0.015 0.000 1.090 66 H CA 1.295 57.341 56.048 -0.003 0.000 1.327 66 H CB -0.366 29.390 29.762 -0.010 0.000 1.383 66 H HN 0.079 nan 8.280 nan 0.000 0.508 67 I N -0.652 119.915 120.570 -0.005 0.000 2.179 67 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 67 I C 2.055 178.166 176.117 -0.010 0.000 1.088 67 I CA 1.393 62.715 61.300 0.038 0.000 1.357 67 I CB -0.370 37.654 38.000 0.040 0.000 1.051 67 I HN 0.262 nan 8.210 nan 0.000 0.409 68 F N 2.083 121.860 119.950 -0.288 0.000 2.171 68 F HA -0.236 4.289 4.527 -0.004 0.000 0.300 68 F C 2.375 178.020 175.800 -0.259 0.000 1.090 68 F CA 1.529 59.298 58.000 -0.385 0.000 1.293 68 F CB -0.066 38.358 39.000 -0.959 0.000 1.013 68 F HN -0.119 nan 8.300 nan 0.000 0.486 69 K N 0.389 120.692 120.400 -0.161 0.000 2.103 69 K HA -0.174 4.144 4.320 -0.004 0.000 0.204 69 K C 1.966 178.386 176.600 -0.300 0.000 1.052 69 K CA 1.520 57.695 56.287 -0.187 0.000 0.945 69 K CB -0.862 31.588 32.500 -0.084 0.000 0.722 69 K HN 0.468 nan 8.250 nan 0.000 0.443 70 E N -0.307 119.661 120.200 -0.386 0.000 2.112 70 E HA -0.106 4.242 4.350 -0.004 0.000 0.190 70 E C 1.034 177.315 176.600 -0.531 0.000 0.979 70 E CA 0.783 56.892 56.400 -0.485 0.000 0.814 70 E CB 0.126 29.429 29.700 -0.662 0.000 0.762 70 E HN 0.346 nan 8.360 nan 0.000 0.460 71 Y N -1.375 118.746 120.300 -0.299 0.000 2.481 71 Y HA 0.277 4.825 4.550 -0.004 0.000 0.258 71 Y C 1.632 177.340 175.900 -0.319 0.000 1.103 71 Y CA 0.487 58.435 58.100 -0.252 0.000 1.287 71 Y CB 1.388 39.730 38.460 -0.198 0.000 1.108 71 Y HN 0.249 nan 8.280 nan 0.000 0.529 72 G N 0.275 108.836 108.800 -0.399 0.000 2.217 72 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.246 72 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.246 72 G C 0.282 174.756 174.900 -0.710 0.000 0.990 72 G CA 0.337 45.103 45.100 -0.556 0.000 0.627 72 G HN 0.718 nan 8.290 nan 0.000 0.522 73 S N -1.405 114.002 115.700 -0.487 0.000 2.663 73 S HA 0.715 5.183 4.470 -0.004 0.000 0.264 73 S C -1.370 173.248 174.600 0.029 0.000 1.112 73 S CA -0.433 57.692 58.200 -0.126 0.000 0.823 73 S CB 1.598 64.792 63.200 -0.011 0.000 1.111 73 S HN 1.097 nan 8.310 nan 0.000 0.476 74 I N 1.276 121.924 120.570 0.131 0.000 2.571 74 I HA 0.398 4.566 4.170 -0.004 0.000 0.286 74 I C 0.066 176.196 176.117 0.021 0.000 1.134 74 I CA -0.511 60.813 61.300 0.040 0.000 1.052 74 I CB 2.365 40.408 38.000 0.073 0.000 1.237 74 I HN 0.712 nan 8.210 nan 0.000 0.435 75 S N 3.291 118.970 115.700 -0.035 0.000 2.499 75 S HA 0.283 4.750 4.470 -0.004 0.000 0.225 75 S C 0.330 174.889 174.600 -0.069 0.000 1.050 75 S CA 0.151 58.331 58.200 -0.033 0.000 0.928 75 S CB 0.779 63.964 63.200 -0.024 0.000 0.803 75 S HN 0.374 nan 8.310 nan 0.000 0.506 76 V N 2.317 122.156 119.914 -0.125 0.000 2.709 76 V HA 0.607 4.724 4.120 -0.004 0.000 0.308 76 V C -1.333 174.630 176.094 -0.220 0.000 1.062 76 V CA -0.844 61.352 62.300 -0.173 0.000 0.901 76 V CB 1.943 33.622 31.823 -0.240 0.000 1.003 76 V HN 0.234 nan 8.190 nan 0.000 0.425 77 L N 5.436 126.544 121.223 -0.192 0.000 2.376 77 L HA 0.783 5.120 4.340 -0.004 0.000 0.275 77 L C -0.936 175.807 176.870 -0.211 0.000 0.987 77 L CA -0.146 54.576 54.840 -0.196 0.000 0.828 77 L CB 1.972 43.943 42.059 -0.147 0.000 1.249 77 L HN 0.442 nan 8.230 nan 0.000 0.409 78 V N 5.245 125.016 119.914 -0.239 0.000 2.313 78 V HA 0.462 4.579 4.120 -0.004 0.000 0.278 78 V C -0.224 175.711 176.094 -0.265 0.000 1.017 78 V CA -0.710 61.460 62.300 -0.216 0.000 0.823 78 V CB 1.126 32.847 31.823 -0.169 0.000 1.010 78 V HN 0.725 nan 8.190 nan 0.000 0.443 79 N N 3.929 122.384 118.700 -0.408 0.000 2.408 79 N HA 0.185 4.923 4.740 -0.004 0.000 0.257 79 N C 0.550 175.661 175.510 -0.665 0.000 1.064 79 N CA 0.127 52.738 53.050 -0.733 0.000 0.952 79 N CB 1.510 39.153 38.487 -1.407 0.000 1.093 79 N HN 0.794 nan 8.380 nan 0.000 0.490 80 N N 1.285 119.817 118.700 -0.280 0.000 2.324 80 N HA 0.069 4.806 4.740 -0.004 0.000 0.235 80 N C -0.255 175.355 175.510 0.167 0.000 1.162 80 N CA -0.230 52.819 53.050 -0.000 0.000 0.834 80 N CB 0.288 38.770 38.487 -0.007 0.000 1.354 80 N HN 0.460 nan 8.380 nan 0.000 0.471 81 A N 0.379 123.289 122.820 0.149 0.000 2.573 81 A HA 0.472 4.790 4.320 -0.004 0.000 0.250 81 A C 0.631 178.348 177.584 0.222 0.000 1.049 81 A CA 1.006 53.149 52.037 0.176 0.000 0.767 81 A CB -0.829 18.261 19.000 0.150 0.000 0.965 81 A HN 0.464 nan 8.150 nan 0.000 0.514 82 G N 0.905 109.795 108.800 0.149 0.000 2.660 82 G HA2 0.659 4.617 3.960 -0.004 0.000 0.290 82 G HA3 0.659 4.617 3.960 -0.004 0.000 0.290 82 G C -0.784 174.172 174.900 0.094 0.000 1.432 82 G CA -0.108 45.056 45.100 0.105 0.000 0.807 82 G HN 1.575 nan 8.290 nan 0.000 0.485 83 I N -2.968 117.647 120.570 0.075 0.000 3.191 83 I HA 0.942 5.109 4.170 -0.004 0.000 0.313 83 I C -1.370 174.765 176.117 0.030 0.000 1.193 83 I CA -1.126 60.201 61.300 0.046 0.000 0.968 83 I CB 2.816 40.829 38.000 0.022 0.000 1.262 83 I HN 0.613 nan 8.210 nan 0.000 0.456 84 E N 1.726 121.869 120.200 -0.096 0.000 2.304 84 E HA 0.556 4.904 4.350 -0.004 0.000 0.277 84 E C -1.908 174.431 176.600 -0.435 0.000 0.898 84 E CA -0.439 55.781 56.400 -0.300 0.000 0.764 84 E CB 2.223 31.568 29.700 -0.592 0.000 1.216 84 E HN 0.758 nan 8.360 nan 0.000 0.419 85 S N 2.848 118.248 115.700 -0.500 0.000 2.570 85 S HA 0.635 5.102 4.470 -0.004 0.000 0.286 85 S C -1.680 172.573 174.600 -0.577 0.000 1.099 85 S CA -0.452 57.492 58.200 -0.427 0.000 0.913 85 S CB 0.623 63.732 63.200 -0.152 0.000 1.085 85 S HN 0.423 nan 8.310 nan 0.000 0.480 86 Y N 0.851 121.151 120.300 -0.001 0.000 2.487 86 Y HA 0.796 5.343 4.550 -0.004 0.000 0.337 86 Y C 0.923 176.851 175.900 0.046 0.000 1.076 86 Y CA -0.088 58.020 58.100 0.013 0.000 1.115 86 Y CB 2.168 40.630 38.460 0.003 0.000 1.235 86 Y HN 1.043 nan 8.280 nan 0.000 0.468 87 G N 1.501 110.437 108.800 0.226 0.000 2.343 87 G HA2 0.250 4.208 3.960 -0.004 0.000 0.298 87 G HA3 0.250 4.208 3.960 -0.004 0.000 0.298 87 G C -1.941 173.058 174.900 0.164 0.000 1.644 87 G CA -1.402 43.800 45.100 0.170 0.000 0.958 87 G HN 0.472 nan 8.290 nan 0.000 0.702 88 K N 0.754 121.230 120.400 0.127 0.000 2.319 88 K HA 0.405 4.722 4.320 -0.004 0.000 0.265 88 K C 1.717 178.385 176.600 0.113 0.000 1.000 88 K CA -0.163 56.190 56.287 0.109 0.000 0.943 88 K CB 0.850 33.394 32.500 0.072 0.000 0.950 88 K HN 0.468 nan 8.250 nan 0.000 0.485 89 I N 2.100 122.727 120.570 0.095 0.000 2.399 89 I HA -0.278 3.889 4.170 -0.004 0.000 0.254 89 I C 0.922 177.030 176.117 -0.014 0.000 1.146 89 I CA 1.543 62.861 61.300 0.029 0.000 1.412 89 I CB 0.221 38.198 38.000 -0.039 0.000 1.076 89 I HN 0.674 nan 8.210 nan 0.000 0.432 90 E N 0.162 120.366 120.200 0.007 0.000 2.299 90 E HA -0.089 4.258 4.350 -0.004 0.000 0.193 90 E C 2.233 178.844 176.600 0.018 0.000 0.998 90 E CA 1.226 57.626 56.400 -0.000 0.000 0.851 90 E CB -0.009 29.693 29.700 0.003 0.000 0.795 90 E HN 0.649 nan 8.360 nan 0.000 0.492 91 S N -0.433 115.293 115.700 0.044 0.000 2.502 91 S HA 0.124 4.591 4.470 -0.004 0.000 0.228 91 S C 1.212 175.854 174.600 0.069 0.000 1.061 91 S CA -0.300 57.931 58.200 0.052 0.000 0.935 91 S CB -0.000 63.235 63.200 0.059 0.000 0.809 91 S HN 0.124 nan 8.310 nan 0.000 0.510 92 M N 4.135 123.796 119.600 0.101 0.000 2.238 92 M HA 0.246 4.723 4.480 -0.004 0.000 0.350 92 M C 0.192 176.561 176.300 0.116 0.000 1.321 92 M CA -0.255 55.124 55.300 0.133 0.000 1.097 92 M CB 0.684 33.415 32.600 0.219 0.000 1.713 92 M HN 0.491 nan 8.290 nan 0.000 0.455 93 S N 5.038 120.799 115.700 0.101 0.000 2.573 93 S HA 0.077 4.544 4.470 -0.004 0.000 0.277 93 S C 0.967 175.637 174.600 0.116 0.000 1.346 93 S CA -0.503 57.746 58.200 0.081 0.000 1.034 93 S CB 0.739 63.980 63.200 0.069 0.000 0.879 93 S HN 0.935 nan 8.310 nan 0.000 0.528 94 M N 2.222 121.867 119.600 0.075 0.000 2.213 94 M HA -0.018 4.460 4.480 -0.004 0.000 0.263 94 M C 2.439 178.831 176.300 0.153 0.000 1.062 94 M CA 1.626 56.979 55.300 0.089 0.000 1.105 94 M CB -1.187 31.424 32.600 0.019 0.000 1.385 94 M HN 0.971 nan 8.290 nan 0.000 0.417 95 G N 0.186 109.051 108.800 0.108 0.000 2.421 95 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.216 95 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.216 95 G C 1.354 176.325 174.900 0.118 0.000 1.171 95 G CA 1.200 46.359 45.100 0.099 0.000 0.775 95 G HN 0.382 nan 8.290 nan 0.000 0.543 96 E N -0.202 120.071 120.200 0.122 0.000 2.072 96 E HA -0.120 4.228 4.350 -0.004 0.000 0.191 96 E C 2.003 178.677 176.600 0.122 0.000 0.985 96 E CA 0.945 57.406 56.400 0.101 0.000 0.801 96 E CB -0.542 29.212 29.700 0.089 0.000 0.750 96 E HN 0.556 nan 8.360 nan 0.000 0.452 97 W N 1.470 122.780 121.300 0.015 0.000 2.333 97 W HA -0.161 4.496 4.660 -0.005 0.000 0.316 97 W C 2.608 179.140 176.519 0.022 0.000 1.215 97 W CA 2.633 59.987 57.345 0.016 0.000 1.278 97 W CB -0.276 29.193 29.460 0.014 0.000 1.154 97 W HN 0.052 nan 8.180 nan 0.000 0.486 98 R N 0.536 121.253 120.500 0.361 0.000 2.096 98 R HA -0.178 4.160 4.340 -0.004 0.000 0.235 98 R C 2.458 178.816 176.300 0.097 0.000 1.127 98 R CA 1.642 57.890 56.100 0.248 0.000 0.968 98 R CB -0.568 29.855 30.300 0.205 0.000 0.861 98 R HN 0.140 nan 8.270 nan 0.000 0.440 99 R N 0.607 121.147 120.500 0.067 0.000 2.120 99 R HA -0.090 4.248 4.340 -0.004 0.000 0.234 99 R C 2.048 178.343 176.300 -0.008 0.000 1.123 99 R CA 1.371 57.491 56.100 0.034 0.000 0.975 99 R CB -0.194 30.127 30.300 0.034 0.000 0.866 99 R HN 0.315 nan 8.270 nan 0.000 0.446 100 I N 0.782 121.305 120.570 -0.078 0.000 2.252 100 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 100 I C 1.952 177.971 176.117 -0.162 0.000 1.102 100 I CA 0.685 61.899 61.300 -0.144 0.000 1.385 100 I CB -0.136 37.708 38.000 -0.259 0.000 1.064 100 I HN 0.152 nan 8.210 nan 0.000 0.414 101 I N 0.520 120.986 120.570 -0.175 0.000 2.315 101 I HA -0.250 3.918 4.170 -0.004 0.000 0.248 101 I C 2.121 178.290 176.117 0.088 0.000 1.117 101 I CA 1.507 62.742 61.300 -0.108 0.000 1.404 101 I CB -1.384 36.603 38.000 -0.022 0.000 1.071 101 I HN 0.238 nan 8.210 nan 0.000 0.419 102 D N 0.901 121.393 120.400 0.154 0.000 2.104 102 D HA -0.123 4.514 4.640 -0.004 0.000 0.194 102 D C 2.452 178.856 176.300 0.173 0.000 0.994 102 D CA 1.150 55.285 54.000 0.225 0.000 0.830 102 D CB -0.140 40.720 40.800 0.100 0.000 0.959 102 D HN 0.140 nan 8.370 nan 0.000 0.452 103 V N 1.340 121.302 119.914 0.080 0.000 2.283 103 V HA -0.178 3.940 4.120 -0.004 0.000 0.243 103 V C 1.919 178.011 176.094 -0.004 0.000 1.039 103 V CA 1.481 63.823 62.300 0.069 0.000 1.016 103 V CB -0.514 31.338 31.823 0.049 0.000 0.650 103 V HN 0.078 nan 8.190 nan 0.000 0.449 104 N N -0.143 118.483 118.700 -0.122 0.000 2.244 104 N HA -0.089 4.648 4.740 -0.004 0.000 0.183 104 N C 1.383 176.547 175.510 -0.577 0.000 1.016 104 N CA 1.250 54.098 53.050 -0.336 0.000 0.866 104 N CB -0.119 38.165 38.487 -0.338 0.000 0.980 104 N HN 0.446 nan 8.380 nan 0.000 0.430 105 L N -1.680 119.320 121.223 -0.371 0.000 2.541 105 L HA 0.353 4.691 4.340 -0.004 0.000 0.187 105 L C 1.403 178.082 176.870 -0.318 0.000 1.098 105 L CA 0.793 55.372 54.840 -0.435 0.000 0.846 105 L CB -0.711 41.065 42.059 -0.472 0.000 1.151 105 L HN -0.145 nan 8.230 nan 0.000 0.492 106 F N 0.906 120.737 119.950 -0.198 0.000 2.216 106 F HA -0.005 4.519 4.527 -0.005 0.000 0.300 106 F C 2.401 178.006 175.800 -0.324 0.000 1.085 106 F CA 1.583 59.390 58.000 -0.321 0.000 1.326 106 F CB -1.097 37.694 39.000 -0.349 0.000 1.027 106 F HN 0.248 nan 8.300 nan 0.000 0.497 107 G N -1.207 107.670 108.800 0.129 0.000 2.422 107 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.218 107 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.218 107 G C 1.419 176.507 174.900 0.313 0.000 1.146 107 G CA 0.713 45.976 45.100 0.271 0.000 0.769 107 G HN 0.267 nan 8.290 nan 0.000 0.547 108 Y N -0.647 119.650 120.300 -0.005 0.000 2.220 108 Y HA -0.011 4.537 4.550 -0.004 0.000 0.291 108 Y C 2.417 178.306 175.900 -0.018 0.000 1.129 108 Y CA 0.107 58.195 58.100 -0.020 0.000 1.161 108 Y CB -1.107 37.319 38.460 -0.056 0.000 0.997 108 Y HN 0.388 nan 8.280 nan 0.000 0.522 109 Y N -0.721 119.563 120.300 -0.026 0.000 2.145 109 Y HA -0.346 4.202 4.550 -0.004 0.000 0.286 109 Y C 2.019 177.898 175.900 -0.035 0.000 1.145 109 Y CA 1.702 59.730 58.100 -0.120 0.000 1.148 109 Y CB -0.719 37.571 38.460 -0.284 0.000 0.981 109 Y HN 0.006 nan 8.280 nan 0.000 0.507 110 Y N 0.269 120.524 120.300 -0.075 0.000 2.114 110 Y HA -0.174 4.374 4.550 -0.004 0.000 0.284 110 Y C 2.782 178.659 175.900 -0.038 0.000 1.143 110 Y CA 0.819 58.845 58.100 -0.123 0.000 1.135 110 Y CB -1.514 37.066 38.460 0.201 0.000 0.980 110 Y HN 0.271 nan 8.280 nan 0.000 0.499 111 A N -0.464 122.481 122.820 0.208 0.000 1.908 111 A HA -0.202 4.115 4.320 -0.004 0.000 0.218 111 A C 2.497 180.085 177.584 0.007 0.000 1.181 111 A CA 2.233 54.346 52.037 0.127 0.000 0.627 111 A CB -1.089 17.943 19.000 0.055 0.000 0.818 111 A HN 0.424 nan 8.150 nan 0.000 0.445 112 S N -0.565 115.090 115.700 -0.075 0.000 2.356 112 S HA -0.163 4.304 4.470 -0.004 0.000 0.223 112 S C 2.009 176.469 174.600 -0.232 0.000 1.032 112 S CA 1.544 59.663 58.200 -0.135 0.000 1.005 112 S CB -0.288 62.852 63.200 -0.100 0.000 0.867 112 S HN 0.674 nan 8.310 nan 0.000 0.449 113 K N 0.303 120.463 120.400 -0.401 0.000 2.074 113 K HA -0.114 4.203 4.320 -0.004 0.000 0.209 113 K C 1.501 177.733 176.600 -0.615 0.000 1.048 113 K CA 1.513 57.432 56.287 -0.613 0.000 0.926 113 K CB -0.218 31.648 32.500 -1.057 0.000 0.713 113 K HN 0.396 nan 8.250 nan 0.000 0.444 114 F N -0.395 119.487 119.950 -0.114 0.000 2.473 114 F HA 0.127 4.652 4.527 -0.003 0.000 0.294 114 F C 2.249 178.024 175.800 -0.041 0.000 1.103 114 F CA 0.304 58.255 58.000 -0.083 0.000 1.442 114 F CB 0.098 39.083 39.000 -0.026 0.000 1.097 114 F HN 0.078 nan 8.300 nan 0.000 0.547 115 A N 0.433 123.310 122.820 0.095 0.000 1.935 115 A HA 0.004 4.322 4.320 -0.004 0.000 0.214 115 A C 2.097 179.672 177.584 -0.016 0.000 1.178 115 A CA 0.742 52.843 52.037 0.107 0.000 0.640 115 A CB -0.807 18.215 19.000 0.037 0.000 0.825 115 A HN 0.321 nan 8.150 nan 0.000 0.447 116 I N 0.268 120.740 120.570 -0.164 0.000 2.118 116 I HA -0.226 3.941 4.170 -0.004 0.000 0.241 116 I C -0.566 175.389 176.117 -0.271 0.000 1.070 116 I CA 1.753 62.878 61.300 -0.292 0.000 1.327 116 I CB -1.170 36.522 38.000 -0.512 0.000 1.034 116 I HN 0.198 nan 8.210 nan 0.000 0.405 117 P HA -0.201 nan 4.420 nan 0.000 0.216 117 P C 1.297 178.394 177.300 -0.338 0.000 1.150 117 P CA 1.748 64.647 63.100 -0.336 0.000 0.843 117 P CB -0.103 31.327 31.700 -0.451 0.000 0.787 118 Y N -2.036 118.120 120.300 -0.240 0.000 2.243 118 Y HA -0.037 4.511 4.550 -0.004 0.000 0.293 118 Y C 2.531 178.370 175.900 -0.102 0.000 1.124 118 Y CA 0.580 58.487 58.100 -0.322 0.000 1.159 118 Y CB -0.717 37.511 38.460 -0.387 0.000 1.008 118 Y HN -0.181 nan 8.280 nan 0.000 0.527 119 M N 0.322 119.966 119.600 0.073 0.000 2.108 119 M HA -0.202 4.275 4.480 -0.004 0.000 0.261 119 M C 2.050 178.351 176.300 0.002 0.000 1.066 119 M CA 1.761 57.078 55.300 0.028 0.000 1.107 119 M CB -0.603 31.968 32.600 -0.048 0.000 1.356 119 M HN 0.401 nan 8.290 nan 0.000 0.406 120 I N -2.083 118.459 120.570 -0.045 0.000 3.241 120 I HA -0.136 4.032 4.170 -0.004 0.000 0.280 120 I C 1.527 177.655 176.117 0.019 0.000 1.320 120 I CA 0.975 62.260 61.300 -0.024 0.000 1.413 120 I CB -0.505 37.472 38.000 -0.038 0.000 1.060 120 I HN 0.202 nan 8.210 nan 0.000 0.500 121 R N 0.737 121.268 120.500 0.052 0.000 2.317 121 R HA 0.273 4.610 4.340 -0.004 0.000 0.208 121 R C 0.284 176.650 176.300 0.109 0.000 0.914 121 R CA -0.068 56.088 56.100 0.094 0.000 1.060 121 R CB 0.298 30.692 30.300 0.157 0.000 1.015 121 R HN 0.347 nan 8.270 nan 0.000 0.498 122 S N 0.108 115.861 115.700 0.088 0.000 2.739 122 S HA 0.424 4.891 4.470 -0.004 0.000 0.306 122 S C -0.195 174.430 174.600 0.042 0.000 1.115 122 S CA -0.888 57.353 58.200 0.069 0.000 0.985 122 S CB 1.693 64.933 63.200 0.066 0.000 1.133 122 S HN 0.022 nan 8.310 nan 0.000 0.541 123 R N 2.432 122.952 120.500 0.033 0.000 2.267 123 R HA 0.173 4.510 4.340 -0.004 0.000 0.319 123 R C -0.791 175.519 176.300 0.017 0.000 1.067 123 R CA -0.027 56.088 56.100 0.025 0.000 0.936 123 R CB -0.426 29.888 30.300 0.024 0.000 1.006 123 R HN 0.652 nan 8.270 nan 0.000 0.452 124 D N 2.357 122.765 120.400 0.014 0.000 2.890 124 D HA -0.141 4.496 4.640 -0.004 0.000 0.226 124 D C -2.001 174.294 176.300 -0.008 0.000 1.207 124 D CA 0.566 54.568 54.000 0.004 0.000 0.764 124 D CB -0.472 40.330 40.800 0.004 0.000 0.948 124 D HN 0.382 nan 8.370 nan 0.000 0.404 125 P HA 0.241 nan 4.420 nan 0.000 0.274 125 P C -0.331 176.942 177.300 -0.046 0.000 1.246 125 P CA -0.287 62.795 63.100 -0.029 0.000 0.795 125 P CB 1.541 33.222 31.700 -0.033 0.000 1.006 126 S N 0.664 116.328 115.700 -0.060 0.000 2.536 126 S HA 0.641 5.108 4.470 -0.004 0.000 0.271 126 S C -1.056 173.493 174.600 -0.086 0.000 1.134 126 S CA -0.744 57.414 58.200 -0.070 0.000 0.897 126 S CB 0.491 63.649 63.200 -0.070 0.000 1.094 126 S HN 0.278 nan 8.310 nan 0.000 0.473 127 I N 3.409 123.927 120.570 -0.087 0.000 2.509 127 I HA 0.567 4.735 4.170 -0.004 0.000 0.293 127 I C -1.047 175.018 176.117 -0.088 0.000 1.020 127 I CA -0.956 60.283 61.300 -0.101 0.000 1.088 127 I CB 2.196 40.133 38.000 -0.105 0.000 1.267 127 I HN 0.335 nan 8.210 nan 0.000 0.430 128 V N 5.238 125.093 119.914 -0.098 0.000 2.483 128 V HA 0.398 4.515 4.120 -0.004 0.000 0.297 128 V C -0.550 175.475 176.094 -0.116 0.000 1.027 128 V CA -0.814 61.441 62.300 -0.075 0.000 0.855 128 V CB 1.725 33.529 31.823 -0.031 0.000 0.995 128 V HN 0.620 nan 8.190 nan 0.000 0.424 129 N N 4.502 123.150 118.700 -0.086 0.000 2.419 129 N HA 0.485 5.223 4.740 -0.004 0.000 0.277 129 N C -0.693 174.827 175.510 0.017 0.000 1.006 129 N CA -0.592 52.408 53.050 -0.084 0.000 0.923 129 N CB 2.063 40.581 38.487 0.051 0.000 1.140 129 N HN 0.411 nan 8.380 nan 0.000 0.488 130 I N 1.237 121.841 120.570 0.056 0.000 2.322 130 I HA 0.121 4.289 4.170 -0.004 0.000 0.292 130 I C 1.381 177.574 176.117 0.128 0.000 1.060 130 I CA 0.212 61.560 61.300 0.079 0.000 1.309 130 I CB 0.146 38.191 38.000 0.076 0.000 1.415 130 I HN 0.433 nan 8.210 nan 0.000 0.492 131 S N 4.760 120.459 115.700 -0.003 0.000 4.041 131 S HA 0.596 5.063 4.470 -0.004 0.000 0.194 131 S C 0.291 174.817 174.600 -0.124 0.000 0.942 131 S CA 0.077 58.221 58.200 -0.094 0.000 1.642 131 S CB 0.914 64.025 63.200 -0.148 0.000 0.665 131 S HN 0.722 nan 8.310 nan 0.000 0.698 132 S N -1.511 114.081 115.700 -0.180 0.000 2.611 132 S HA 0.286 4.754 4.470 -0.004 0.000 0.270 132 S C 0.094 174.593 174.600 -0.168 0.000 1.131 132 S CA 0.053 58.180 58.200 -0.122 0.000 0.826 132 S CB 0.806 63.983 63.200 -0.038 0.000 1.095 132 S HN 0.755 nan 8.310 nan 0.000 0.461 133 V N 2.763 122.632 119.914 -0.075 0.000 2.720 133 V HA -0.025 4.092 4.120 -0.004 0.000 0.256 133 V C 1.742 177.888 176.094 0.087 0.000 1.082 133 V CA 2.214 64.537 62.300 0.037 0.000 1.101 133 V CB -0.604 31.286 31.823 0.111 0.000 0.693 133 V HN 0.834 nan 8.190 nan 0.000 0.479 134 Q N -0.352 119.475 119.800 0.044 0.000 2.431 134 Q HA 0.150 4.488 4.340 -0.004 0.000 0.210 134 Q C 1.858 177.842 176.000 -0.026 0.000 0.958 134 Q CA 0.598 56.445 55.803 0.073 0.000 0.957 134 Q CB -0.042 28.795 28.738 0.165 0.000 1.007 134 Q HN 0.737 nan 8.270 nan 0.000 0.511 135 A N -0.510 122.209 122.820 -0.168 0.000 2.218 135 A HA 0.054 4.371 4.320 -0.004 0.000 0.209 135 A C 1.700 179.039 177.584 -0.410 0.000 1.168 135 A CA 0.633 52.357 52.037 -0.522 0.000 0.804 135 A CB 0.441 19.250 19.000 -0.319 0.000 0.834 135 A HN 0.172 nan 8.150 nan 0.000 0.482 136 S N -0.996 114.685 115.700 -0.032 0.000 3.526 136 S HA 0.320 4.787 4.470 -0.004 0.000 0.222 136 S C 0.434 175.089 174.600 0.092 0.000 1.001 136 S CA 0.330 58.563 58.200 0.056 0.000 0.831 136 S CB -0.154 63.086 63.200 0.067 0.000 0.941 136 S HN 0.551 nan 8.310 nan 0.000 0.585 137 I N 2.292 122.914 120.570 0.087 0.000 2.336 137 I HA 0.681 4.849 4.170 -0.004 0.000 0.292 137 I C -0.529 175.639 176.117 0.085 0.000 0.991 137 I CA -0.987 60.355 61.300 0.070 0.000 1.227 137 I CB 1.005 39.024 38.000 0.032 0.000 1.366 137 I HN 0.324 nan 8.210 nan 0.000 0.466 138 I N 2.566 123.190 120.570 0.091 0.000 3.023 138 I HA 0.801 4.969 4.170 -0.004 0.000 0.312 138 I C 0.132 176.290 176.117 0.070 0.000 1.056 138 I CA -0.479 60.883 61.300 0.103 0.000 1.033 138 I CB 2.361 40.442 38.000 0.135 0.000 1.233 138 I HN 0.736 nan 8.210 nan 0.000 0.462 139 T N -0.157 114.445 114.554 0.080 0.000 2.952 139 T HA 0.432 4.779 4.350 -0.004 0.000 0.286 139 T C -0.340 174.406 174.700 0.076 0.000 1.024 139 T CA -0.874 61.258 62.100 0.054 0.000 1.029 139 T CB 1.641 70.523 68.868 0.024 0.000 1.094 139 T HN 0.806 nan 8.240 nan 0.000 0.515 140 K N 0.710 121.147 120.400 0.061 0.000 2.202 140 K HA 0.170 4.487 4.320 -0.004 0.000 0.264 140 K C 0.083 176.745 176.600 0.104 0.000 1.010 140 K CA -0.346 55.984 56.287 0.072 0.000 0.940 140 K CB 0.129 32.659 32.500 0.051 0.000 0.983 140 K HN 0.732 nan 8.250 nan 0.000 0.475 141 N N 0.487 119.257 118.700 0.116 0.000 2.721 141 N HA -0.231 4.507 4.740 -0.004 0.000 0.249 141 N C -0.993 174.645 175.510 0.212 0.000 1.072 141 N CA 1.167 54.309 53.050 0.154 0.000 0.710 141 N CB -1.264 37.308 38.487 0.141 0.000 0.993 141 N HN 0.586 nan 8.380 nan 0.000 0.547 142 A N -1.292 121.637 122.820 0.182 0.000 2.674 142 A HA 0.378 4.696 4.320 -0.004 0.000 0.286 142 A C 1.446 179.113 177.584 0.138 0.000 0.980 142 A CA 0.558 52.690 52.037 0.159 0.000 1.028 142 A CB 0.411 19.516 19.000 0.175 0.000 1.199 142 A HN 0.203 nan 8.150 nan 0.000 0.499 143 S N 0.855 116.657 115.700 0.170 0.000 2.380 143 S HA -0.264 4.203 4.470 -0.004 0.000 0.229 143 S C 2.258 176.901 174.600 0.072 0.000 1.050 143 S CA 2.548 60.888 58.200 0.234 0.000 1.100 143 S CB -0.298 63.180 63.200 0.464 0.000 0.984 143 S HN 1.201 nan 8.310 nan 0.000 0.434 144 A N -0.189 122.460 122.820 -0.285 0.000 1.877 144 A HA -0.075 4.243 4.320 -0.004 0.000 0.216 144 A C 2.067 179.360 177.584 -0.486 0.000 1.186 144 A CA 1.880 53.299 52.037 -1.030 0.000 0.620 144 A CB -1.289 16.886 19.000 -1.376 0.000 0.822 144 A HN 0.785 nan 8.150 nan 0.000 0.443 145 Y N 0.612 120.701 120.300 -0.352 0.000 2.097 145 Y HA -0.207 4.341 4.550 -0.004 0.000 0.282 145 Y C 2.430 178.239 175.900 -0.152 0.000 1.152 145 Y CA 2.135 60.089 58.100 -0.244 0.000 1.136 145 Y CB -0.470 37.871 38.460 -0.199 0.000 0.975 145 Y HN 0.061 nan 8.280 nan 0.000 0.498 146 V N -0.352 119.580 119.914 0.029 0.000 2.332 146 V HA -0.360 3.757 4.120 -0.004 0.000 0.248 146 V C 2.276 178.367 176.094 -0.005 0.000 1.055 146 V CA 2.472 64.799 62.300 0.045 0.000 1.038 146 V CB -1.164 30.732 31.823 0.121 0.000 0.651 146 V HN 0.514 nan 8.190 nan 0.000 0.450 147 T N 0.355 114.854 114.554 -0.091 0.000 2.708 147 T HA -0.195 4.152 4.350 -0.004 0.000 0.266 147 T C 2.139 176.749 174.700 -0.150 0.000 1.037 147 T CA 1.972 64.011 62.100 -0.102 0.000 1.146 147 T CB -0.390 68.446 68.868 -0.052 0.000 0.865 147 T HN 0.748 nan 8.240 nan 0.000 0.435 148 S N 1.644 117.174 115.700 -0.283 0.000 2.368 148 S HA -0.111 4.356 4.470 -0.004 0.000 0.225 148 S C 1.990 176.387 174.600 -0.338 0.000 1.030 148 S CA 0.767 58.764 58.200 -0.337 0.000 0.999 148 S CB -0.293 62.659 63.200 -0.412 0.000 0.844 148 S HN 0.215 nan 8.310 nan 0.000 0.459 149 K N 0.859 121.036 120.400 -0.372 0.000 2.148 149 K HA -0.006 4.311 4.320 -0.004 0.000 0.204 149 K C 1.994 178.474 176.600 -0.201 0.000 1.050 149 K CA 1.460 57.542 56.287 -0.343 0.000 0.942 149 K CB -0.745 31.500 32.500 -0.425 0.000 0.724 149 K HN 0.601 nan 8.250 nan 0.000 0.446 150 H N 0.504 119.462 119.070 -0.187 0.000 2.363 150 H HA 0.036 4.589 4.556 -0.005 0.000 0.301 150 H C 1.926 177.178 175.328 -0.127 0.000 1.074 150 H CA 1.610 57.589 56.048 -0.115 0.000 1.354 150 H CB -0.161 29.555 29.762 -0.076 0.000 1.397 150 H HN 0.234 nan 8.280 nan 0.000 0.516 151 A N 0.293 123.091 122.820 -0.037 0.000 1.908 151 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 151 A C 2.568 180.065 177.584 -0.145 0.000 1.181 151 A CA 1.787 53.756 52.037 -0.113 0.000 0.627 151 A CB -0.967 17.922 19.000 -0.185 0.000 0.818 151 A HN 0.262 nan 8.150 nan 0.000 0.445 152 V N 0.585 120.386 119.914 -0.188 0.000 2.392 152 V HA -0.261 3.856 4.120 -0.004 0.000 0.249 152 V C 2.405 178.455 176.094 -0.073 0.000 1.059 152 V CA 1.746 63.954 62.300 -0.153 0.000 1.051 152 V CB -0.662 31.034 31.823 -0.211 0.000 0.658 152 V HN 0.529 nan 8.190 nan 0.000 0.455 153 I N 0.981 121.498 120.570 -0.088 0.000 2.226 153 I HA -0.141 4.027 4.170 -0.004 0.000 0.245 153 I C 2.611 178.703 176.117 -0.041 0.000 1.100 153 I CA 1.948 63.211 61.300 -0.062 0.000 1.374 153 I CB -1.915 36.039 38.000 -0.077 0.000 1.057 153 I HN 0.377 nan 8.210 nan 0.000 0.413 154 G N 0.945 109.717 108.800 -0.046 0.000 2.418 154 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.217 154 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.217 154 G C 1.759 176.635 174.900 -0.040 0.000 1.158 154 G CA 0.578 45.654 45.100 -0.041 0.000 0.771 154 G HN 0.330 nan 8.290 nan 0.000 0.545 155 L N 1.029 122.223 121.223 -0.049 0.000 2.046 155 L HA -0.019 4.319 4.340 -0.004 0.000 0.208 155 L C 2.887 179.760 176.870 0.006 0.000 1.077 155 L CA 2.556 57.381 54.840 -0.025 0.000 0.747 155 L CB -0.927 41.118 42.059 -0.023 0.000 0.896 155 L HN 0.184 nan 8.230 nan 0.000 0.432 156 T N -0.352 114.204 114.554 0.004 0.000 2.708 156 T HA -0.203 4.145 4.350 -0.004 0.000 0.266 156 T C 1.870 176.569 174.700 -0.001 0.000 1.037 156 T CA 1.859 63.963 62.100 0.006 0.000 1.146 156 T CB -0.164 68.703 68.868 -0.001 0.000 0.865 156 T HN 0.367 nan 8.240 nan 0.000 0.435 157 K N 0.978 121.372 120.400 -0.010 0.000 2.026 157 K HA -0.041 4.277 4.320 -0.004 0.000 0.208 157 K C 2.825 179.418 176.600 -0.012 0.000 1.048 157 K CA 1.416 57.694 56.287 -0.015 0.000 0.929 157 K CB -0.235 32.254 32.500 -0.019 0.000 0.713 157 K HN 0.155 nan 8.250 nan 0.000 0.439 158 S N 1.482 117.177 115.700 -0.009 0.000 2.353 158 S HA -0.148 4.319 4.470 -0.004 0.000 0.222 158 S C 2.035 176.646 174.600 0.019 0.000 1.035 158 S CA 1.313 59.509 58.200 -0.008 0.000 1.025 158 S CB -0.328 62.868 63.200 -0.007 0.000 0.902 158 S HN 0.202 nan 8.310 nan 0.000 0.440 159 I N 1.730 122.338 120.570 0.064 0.000 2.208 159 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 159 I C 2.718 178.923 176.117 0.147 0.000 1.097 159 I CA 1.144 62.539 61.300 0.159 0.000 1.363 159 I CB -0.577 37.492 38.000 0.114 0.000 1.051 159 I HN 0.277 nan 8.210 nan 0.000 0.413 160 A N 0.706 123.559 122.820 0.055 0.000 1.883 160 A HA -0.234 4.084 4.320 -0.004 0.000 0.217 160 A C 2.258 179.844 177.584 0.003 0.000 1.186 160 A CA 1.735 53.786 52.037 0.023 0.000 0.624 160 A CB -0.831 18.159 19.000 -0.016 0.000 0.822 160 A HN 0.389 nan 8.150 nan 0.000 0.444 161 L N -0.227 120.983 121.223 -0.022 0.000 2.109 161 L HA -0.090 4.248 4.340 -0.004 0.000 0.207 161 L C 1.456 178.269 176.870 -0.096 0.000 1.086 161 L CA 2.326 57.135 54.840 -0.053 0.000 0.760 161 L CB -0.573 41.453 42.059 -0.055 0.000 0.910 161 L HN 0.299 nan 8.230 nan 0.000 0.437 162 D N -1.371 118.944 120.400 -0.141 0.000 2.178 162 D HA -0.163 4.474 4.640 -0.004 0.000 0.202 162 D C 1.296 177.255 176.300 -0.568 0.000 0.974 162 D CA 1.558 55.338 54.000 -0.368 0.000 0.841 162 D CB -0.038 40.467 40.800 -0.492 0.000 0.953 162 D HN 0.489 nan 8.370 nan 0.000 0.478 163 Y N -0.103 120.176 120.300 -0.035 0.000 2.481 163 Y HA 0.467 5.015 4.550 -0.003 0.000 0.247 163 Y C 0.814 176.695 175.900 -0.032 0.000 1.151 163 Y CA -0.540 57.539 58.100 -0.034 0.000 1.238 163 Y CB 0.238 38.675 38.460 -0.038 0.000 1.179 163 Y HN -0.186 nan 8.280 nan 0.000 0.524 164 A N 2.217 125.066 122.820 0.048 0.000 2.445 164 A HA 0.202 4.520 4.320 -0.004 0.000 0.242 164 A C -1.143 176.451 177.584 0.017 0.000 1.075 164 A CA -0.788 51.262 52.037 0.022 0.000 0.777 164 A CB -0.083 18.906 19.000 -0.019 0.000 1.013 164 A HN 0.215 nan 8.150 nan 0.000 0.493 165 P HA 0.109 nan 4.420 nan 0.000 0.261 165 P C 1.068 178.390 177.300 0.037 0.000 1.268 165 P CA 0.176 63.293 63.100 0.028 0.000 0.833 165 P CB 0.172 31.894 31.700 0.038 0.000 1.231 166 L N -0.669 120.584 121.223 0.050 0.000 2.012 166 L HA -0.010 4.328 4.340 -0.004 0.000 0.210 166 L C 1.519 178.410 176.870 0.036 0.000 1.073 166 L CA 1.246 56.116 54.840 0.049 0.000 0.748 166 L CB -0.464 41.636 42.059 0.070 0.000 0.891 166 L HN 0.071 nan 8.230 nan 0.000 0.431 167 L N -0.788 120.465 121.223 0.049 0.000 2.401 167 L HA 0.463 4.801 4.340 -0.004 0.000 0.266 167 L C -0.599 176.279 176.870 0.013 0.000 0.991 167 L CA -0.585 54.262 54.840 0.012 0.000 0.818 167 L CB 1.899 43.940 42.059 -0.030 0.000 1.321 167 L HN -0.040 nan 8.230 nan 0.000 0.413 168 R N 3.002 123.489 120.500 -0.022 0.000 2.598 168 R HA 0.649 4.986 4.340 -0.004 0.000 0.279 168 R C -1.449 174.826 176.300 -0.042 0.000 0.984 168 R CA -0.622 55.457 56.100 -0.036 0.000 0.999 168 R CB 1.859 32.123 30.300 -0.061 0.000 1.114 168 R HN 0.655 nan 8.270 nan 0.000 0.493 169 C N 2.620 121.897 119.300 -0.038 0.000 2.516 169 C HA 0.529 4.987 4.460 -0.004 0.000 0.338 169 C C -1.359 173.608 174.990 -0.039 0.000 1.132 169 C CA -0.505 58.491 59.018 -0.037 0.000 1.310 169 C CB 0.362 28.093 27.740 -0.014 0.000 1.898 169 C HN 0.864 nan 8.230 nan 0.000 0.452 170 N N 2.434 121.108 118.700 -0.043 0.000 2.697 170 N HA 0.828 5.565 4.740 -0.004 0.000 0.272 170 N C -0.994 174.499 175.510 -0.029 0.000 1.381 170 N CA -0.393 52.637 53.050 -0.034 0.000 0.797 170 N CB 2.258 40.724 38.487 -0.036 0.000 1.523 170 N HN 0.872 nan 8.380 nan 0.000 0.518 171 A N 0.160 122.965 122.820 -0.025 0.000 2.430 171 A HA 0.763 5.080 4.320 -0.004 0.000 0.300 171 A C -1.029 176.525 177.584 -0.050 0.000 1.124 171 A CA -0.524 51.493 52.037 -0.034 0.000 0.766 171 A CB 1.310 20.285 19.000 -0.041 0.000 1.328 171 A HN 0.288 nan 8.150 nan 0.000 0.424 172 V N -0.181 119.693 119.914 -0.066 0.000 2.540 172 V HA 0.352 4.469 4.120 -0.004 0.000 0.302 172 V C -0.712 175.274 176.094 -0.180 0.000 1.035 172 V CA -0.459 61.786 62.300 -0.090 0.000 0.873 172 V CB 1.424 33.226 31.823 -0.034 0.000 0.992 172 V HN 0.932 nan 8.190 nan 0.000 0.428 173 c N 6.839 125.234 118.600 -0.340 0.000 2.288 173 c HA 0.424 4.992 4.570 -0.004 0.000 0.328 173 c C -2.440 171.459 174.090 -0.319 0.000 1.071 173 c CA -1.414 54.601 56.329 -0.523 0.000 1.594 173 c CB -0.087 41.604 42.510 -1.366 0.000 1.700 173 c HN 0.626 nan 8.230 nan 0.000 0.436 174 P HA 0.358 nan 4.420 nan 0.000 0.279 174 P C -0.006 177.305 177.300 0.017 0.000 1.239 174 P CA 0.326 63.409 63.100 -0.028 0.000 0.789 174 P CB 0.967 32.666 31.700 -0.000 0.000 0.933 175 A N 2.925 125.794 122.820 0.081 0.000 3.453 175 A HA 0.445 4.762 4.320 -0.004 0.000 0.159 175 A C -0.021 177.644 177.584 0.134 0.000 1.974 175 A CA 0.079 52.196 52.037 0.133 0.000 1.121 175 A CB -0.936 18.205 19.000 0.234 0.000 1.879 175 A HN 0.446 nan 8.150 nan 0.000 0.752 176 T N 1.892 116.598 114.554 0.255 0.000 2.779 176 T HA 0.460 4.808 4.350 -0.004 0.000 0.296 176 T C -0.240 174.468 174.700 0.013 0.000 0.938 176 T CA 0.398 62.548 62.100 0.084 0.000 1.119 176 T CB -0.263 68.659 68.868 0.090 0.000 0.891 176 T HN 0.289 nan 8.240 nan 0.000 0.526 177 I N 2.455 123.035 120.570 0.018 0.000 2.646 177 I HA 0.284 4.452 4.170 -0.004 0.000 0.299 177 I C 0.269 176.405 176.117 0.032 0.000 1.036 177 I CA -1.190 60.120 61.300 0.016 0.000 1.074 177 I CB 1.819 39.835 38.000 0.026 0.000 1.258 177 I HN 0.494 nan 8.210 nan 0.000 0.430 178 D N 4.564 124.980 120.400 0.027 0.000 2.416 178 D HA 0.217 4.855 4.640 -0.004 0.000 0.240 178 D C -0.067 176.258 176.300 0.042 0.000 1.250 178 D CA 0.354 54.378 54.000 0.039 0.000 0.967 178 D CB 0.234 41.048 40.800 0.024 0.000 1.059 178 D HN 0.726 nan 8.370 nan 0.000 0.512 179 T N 0.361 114.947 114.554 0.053 0.000 2.838 179 T HA 0.498 4.846 4.350 -0.004 0.000 0.292 179 T C -2.142 172.591 174.700 0.056 0.000 1.113 179 T CA -1.610 60.520 62.100 0.050 0.000 1.008 179 T CB 1.861 70.759 68.868 0.050 0.000 1.259 179 T HN -0.176 nan 8.240 nan 0.000 0.520 180 P HA 0.040 nan 4.420 nan 0.000 0.217 180 P C 1.822 179.156 177.300 0.057 0.000 1.150 180 P CA 0.408 63.536 63.100 0.046 0.000 0.832 180 P CB 0.033 31.752 31.700 0.033 0.000 0.787 181 L N -0.644 120.612 121.223 0.056 0.000 2.012 181 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 181 L C 2.032 178.949 176.870 0.077 0.000 1.073 181 L CA 1.753 56.628 54.840 0.057 0.000 0.748 181 L CB -0.646 41.438 42.059 0.042 0.000 0.891 181 L HN -0.145 nan 8.230 nan 0.000 0.431 182 V N 0.023 119.986 119.914 0.081 0.000 2.358 182 V HA -0.220 3.897 4.120 -0.004 0.000 0.246 182 V C 2.761 178.984 176.094 0.215 0.000 1.047 182 V CA 1.507 63.884 62.300 0.127 0.000 1.035 182 V CB -0.731 31.161 31.823 0.115 0.000 0.658 182 V HN 0.450 nan 8.190 nan 0.000 0.452 183 R N 0.153 120.740 120.500 0.146 0.000 2.081 183 R HA -0.134 4.204 4.340 -0.004 0.000 0.235 183 R C 2.325 178.693 176.300 0.113 0.000 1.131 183 R CA 1.087 57.258 56.100 0.119 0.000 0.960 183 R CB -0.586 29.755 30.300 0.068 0.000 0.856 183 R HN 0.342 nan 8.270 nan 0.000 0.436 184 K N 0.991 121.453 120.400 0.104 0.000 2.097 184 K HA -0.022 4.295 4.320 -0.004 0.000 0.205 184 K C 1.869 178.549 176.600 0.133 0.000 1.050 184 K CA 1.396 57.741 56.287 0.097 0.000 0.938 184 K CB -0.139 32.411 32.500 0.083 0.000 0.718 184 K HN 0.112 nan 8.250 nan 0.000 0.442 185 A N 0.902 123.832 122.820 0.182 0.000 1.933 185 A HA -0.093 4.225 4.320 -0.004 0.000 0.218 185 A C 2.360 180.106 177.584 0.271 0.000 1.175 185 A CA 2.082 54.249 52.037 0.217 0.000 0.628 185 A CB -0.598 18.520 19.000 0.197 0.000 0.814 185 A HN 0.396 nan 8.150 nan 0.000 0.444 186 A N -0.283 122.740 122.820 0.337 0.000 1.873 186 A HA -0.147 4.170 4.320 -0.004 0.000 0.215 186 A C 2.003 179.601 177.584 0.024 0.000 1.186 186 A CA 1.782 53.896 52.037 0.128 0.000 0.616 186 A CB -0.593 18.363 19.000 -0.074 0.000 0.823 186 A HN 0.659 nan 8.150 nan 0.000 0.442 187 E N 0.018 120.243 120.200 0.041 0.000 2.130 187 E HA -0.190 4.158 4.350 -0.004 0.000 0.196 187 E C 1.712 178.325 176.600 0.021 0.000 0.998 187 E CA 1.206 57.617 56.400 0.018 0.000 0.806 187 E CB -0.308 29.409 29.700 0.028 0.000 0.738 187 E HN 0.602 nan 8.360 nan 0.000 0.459 188 L N 0.287 121.536 121.223 0.043 0.000 2.450 188 L HA -0.145 4.192 4.340 -0.004 0.000 0.224 188 L C 2.167 179.040 176.870 0.004 0.000 1.149 188 L CA 1.023 55.882 54.840 0.032 0.000 0.816 188 L CB -0.151 41.934 42.059 0.045 0.000 0.932 188 L HN 0.240 nan 8.230 nan 0.000 0.449 189 E N -1.114 119.086 120.200 -0.000 0.000 2.290 189 E HA -0.033 4.315 4.350 -0.004 0.000 0.199 189 E C 1.616 178.196 176.600 -0.034 0.000 0.912 189 E CA 0.759 57.148 56.400 -0.017 0.000 0.924 189 E CB 0.679 30.375 29.700 -0.007 0.000 0.901 189 E HN 0.356 nan 8.360 nan 0.000 0.487 190 V N -3.125 116.760 119.914 -0.047 0.000 3.477 190 V HA 0.523 4.640 4.120 -0.004 0.000 0.297 190 V C 0.564 176.635 176.094 -0.038 0.000 1.433 190 V CA 0.309 62.576 62.300 -0.055 0.000 1.052 190 V CB 0.258 32.025 31.823 -0.094 0.000 0.895 190 V HN 0.246 nan 8.190 nan 0.000 0.438 191 G N 1.506 110.292 108.800 -0.024 0.000 2.660 191 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.247 191 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.247 191 G C 0.435 175.325 174.900 -0.015 0.000 1.328 191 G CA 0.320 45.411 45.100 -0.015 0.000 0.884 191 G HN 1.503 nan 8.290 nan 0.000 0.531 192 S N -0.752 114.942 115.700 -0.010 0.000 2.593 192 S HA 0.182 4.649 4.470 -0.004 0.000 0.217 192 S C 0.622 175.213 174.600 -0.014 0.000 0.966 192 S CA 1.175 59.370 58.200 -0.009 0.000 0.914 192 S CB 0.261 63.459 63.200 -0.003 0.000 0.776 192 S HN 0.851 nan 8.310 nan 0.000 0.523 193 D N 4.149 124.537 120.400 -0.020 0.000 2.368 193 D HA 0.098 4.735 4.640 -0.004 0.000 0.268 193 D C -1.138 175.145 176.300 -0.028 0.000 1.298 193 D CA -1.710 52.276 54.000 -0.023 0.000 0.938 193 D CB 1.354 42.139 40.800 -0.026 0.000 1.101 193 D HN 0.160 nan 8.370 nan 0.000 0.509 194 P HA -0.194 nan 4.420 nan 0.000 0.222 194 P C 1.521 178.802 177.300 -0.032 0.000 1.142 194 P CA 0.846 63.931 63.100 -0.024 0.000 0.788 194 P CB 0.208 31.898 31.700 -0.016 0.000 0.767 195 M N -0.627 118.954 119.600 -0.032 0.000 2.248 195 M HA 0.000 4.478 4.480 -0.004 0.000 0.265 195 M C 2.272 178.542 176.300 -0.049 0.000 1.079 195 M CA 1.253 56.532 55.300 -0.035 0.000 1.150 195 M CB 0.008 32.592 32.600 -0.027 0.000 1.366 195 M HN -0.229 nan 8.290 nan 0.000 0.433 196 R N 0.143 120.611 120.500 -0.052 0.000 2.148 196 R HA 0.045 4.382 4.340 -0.004 0.000 0.223 196 R C 2.028 178.266 176.300 -0.103 0.000 1.088 196 R CA 1.099 57.157 56.100 -0.070 0.000 0.985 196 R CB -0.220 30.044 30.300 -0.059 0.000 0.880 196 R HN 0.441 nan 8.270 nan 0.000 0.451 197 I N 0.651 121.166 120.570 -0.092 0.000 2.286 197 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 197 I C 2.648 178.680 176.117 -0.142 0.000 1.104 197 I CA 0.947 62.176 61.300 -0.118 0.000 1.397 197 I CB -0.194 37.765 38.000 -0.069 0.000 1.072 197 I HN 0.155 nan 8.210 nan 0.000 0.417 198 E N 1.576 121.718 120.200 -0.098 0.000 2.153 198 E HA -0.283 4.065 4.350 -0.004 0.000 0.194 198 E C 2.042 178.570 176.600 -0.121 0.000 0.988 198 E CA 1.317 57.663 56.400 -0.091 0.000 0.811 198 E CB 0.038 29.704 29.700 -0.056 0.000 0.746 198 E HN 0.397 nan 8.360 nan 0.000 0.466 199 K N 0.563 120.888 120.400 -0.124 0.000 2.062 199 K HA -0.173 4.144 4.320 -0.004 0.000 0.205 199 K C 2.190 178.660 176.600 -0.216 0.000 1.051 199 K CA 1.416 57.628 56.287 -0.126 0.000 0.941 199 K CB -0.012 32.430 32.500 -0.097 0.000 0.719 199 K HN -0.177 nan 8.250 nan 0.000 0.440 200 K N 1.241 121.450 120.400 -0.318 0.000 2.057 200 K HA -0.033 4.285 4.320 -0.004 0.000 0.207 200 K C 1.787 177.897 176.600 -0.818 0.000 1.049 200 K CA 1.400 57.337 56.287 -0.583 0.000 0.931 200 K CB -0.205 31.905 32.500 -0.650 0.000 0.714 200 K HN 0.226 nan 8.250 nan 0.000 0.440 201 I N -0.022 120.224 120.570 -0.540 0.000 2.394 201 I HA -0.224 3.944 4.170 -0.004 0.000 0.251 201 I C 2.259 178.271 176.117 -0.175 0.000 1.136 201 I CA 1.183 62.310 61.300 -0.289 0.000 1.425 201 I CB -0.268 37.673 38.000 -0.098 0.000 1.079 201 I HN 0.211 nan 8.210 nan 0.000 0.425 202 S N 0.244 115.817 115.700 -0.211 0.000 2.406 202 S HA -0.217 4.250 4.470 -0.004 0.000 0.228 202 S C 1.988 176.417 174.600 -0.286 0.000 1.020 202 S CA 1.415 59.459 58.200 -0.260 0.000 0.965 202 S CB -0.174 62.939 63.200 -0.145 0.000 0.798 202 S HN 0.471 nan 8.310 nan 0.000 0.488 203 E N -0.446 119.658 120.200 -0.160 0.000 2.051 203 E HA -0.164 4.183 4.350 -0.004 0.000 0.192 203 E C 1.659 178.323 176.600 0.106 0.000 0.991 203 E CA 1.407 57.791 56.400 -0.026 0.000 0.799 203 E CB -0.249 29.368 29.700 -0.138 0.000 0.748 203 E HN 0.650 nan 8.360 nan 0.000 0.449 204 W N 0.501 121.809 121.300 0.013 0.000 2.358 204 W HA 0.007 4.665 4.660 -0.004 0.000 0.303 204 W C 2.392 178.978 176.519 0.113 0.000 1.208 204 W CA 1.153 58.546 57.345 0.080 0.000 1.274 204 W CB -1.342 28.160 29.460 0.070 0.000 1.138 204 W HN 0.275 nan 8.180 nan 0.000 0.515 205 G N -0.316 108.558 108.800 0.123 0.000 2.440 205 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.218 205 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.218 205 G C 1.269 176.184 174.900 0.026 0.000 1.154 205 G CA 1.244 46.292 45.100 -0.086 0.000 0.767 205 G HN 0.280 nan 8.290 nan 0.000 0.552 206 H N 0.641 119.803 119.070 0.153 0.000 2.561 206 H HA 0.068 4.621 4.556 -0.004 0.000 0.278 206 H C 2.142 177.565 175.328 0.157 0.000 1.014 206 H CA 0.936 57.060 56.048 0.126 0.000 1.211 206 H CB 0.255 30.064 29.762 0.078 0.000 1.365 206 H HN 0.367 nan 8.280 nan 0.000 0.594 207 E N 0.612 121.004 120.200 0.319 0.000 2.299 207 E HA -0.031 4.316 4.350 -0.004 0.000 0.193 207 E C 0.055 176.750 176.600 0.158 0.000 0.998 207 E CA 0.271 56.802 56.400 0.218 0.000 0.851 207 E CB 0.019 29.834 29.700 0.192 0.000 0.795 207 E HN 0.565 nan 8.360 nan 0.000 0.492 208 H N 0.302 119.430 119.070 0.097 0.000 2.548 208 H HA 0.108 4.662 4.556 -0.004 0.000 0.331 208 H C -1.537 173.836 175.328 0.074 0.000 1.093 208 H CA -1.973 54.119 56.048 0.073 0.000 1.367 208 H CB 0.707 30.508 29.762 0.063 0.000 1.455 208 H HN -0.175 nan 8.280 nan 0.000 0.519 209 P HA -0.198 nan 4.420 nan 0.000 0.216 209 P C 1.264 178.633 177.300 0.116 0.000 1.150 209 P CA 1.306 64.473 63.100 0.111 0.000 0.843 209 P CB 0.233 31.977 31.700 0.074 0.000 0.787 210 M N -1.601 118.077 119.600 0.129 0.000 2.632 210 M HA -0.058 4.419 4.480 -0.004 0.000 0.256 210 M C 0.496 176.850 176.300 0.089 0.000 1.080 210 M CA 1.207 56.562 55.300 0.091 0.000 1.084 210 M CB -1.248 31.396 32.600 0.073 0.000 1.439 210 M HN 0.042 nan 8.290 nan 0.000 0.509 211 Q N 0.237 120.116 119.800 0.131 0.000 2.481 211 Q HA -0.207 4.130 4.340 -0.004 0.000 0.258 211 Q C -0.099 175.932 176.000 0.052 0.000 0.961 211 Q CA 1.206 57.106 55.803 0.162 0.000 1.121 211 Q CB -1.884 26.965 28.738 0.187 0.000 1.503 211 Q HN 0.824 nan 8.270 nan 0.000 0.544 212 R N -1.374 119.106 120.500 -0.034 0.000 2.733 212 R HA 0.753 5.091 4.340 -0.004 0.000 0.272 212 R C -0.017 176.144 176.300 -0.232 0.000 1.029 212 R CA -0.835 55.194 56.100 -0.119 0.000 0.888 212 R CB 0.933 31.196 30.300 -0.062 0.000 1.251 212 R HN 0.083 nan 8.270 nan 0.000 0.464 213 I N -0.681 119.753 120.570 -0.226 0.000 2.797 213 I HA 0.657 4.825 4.170 -0.004 0.000 0.310 213 I C 0.511 176.535 176.117 -0.155 0.000 0.990 213 I CA -0.785 60.336 61.300 -0.297 0.000 1.228 213 I CB 1.192 39.110 38.000 -0.138 0.000 1.406 213 I HN 0.728 nan 8.210 nan 0.000 0.534 214 G N 2.339 111.070 108.800 -0.115 0.000 2.599 214 G HA2 0.390 4.347 3.960 -0.004 0.000 0.264 214 G HA3 0.390 4.347 3.960 -0.004 0.000 0.264 214 G C -0.699 174.190 174.900 -0.018 0.000 1.200 214 G CA -0.852 44.223 45.100 -0.042 0.000 0.896 214 G HN 0.724 nan 8.290 nan 0.000 0.536 215 K N 1.097 121.495 120.400 -0.004 0.000 2.156 215 K HA 0.279 4.597 4.320 -0.004 0.000 0.254 215 K C -1.857 174.751 176.600 0.013 0.000 0.950 215 K CA -1.678 54.612 56.287 0.005 0.000 0.849 215 K CB 2.642 35.144 32.500 0.004 0.000 1.100 215 K HN 0.067 nan 8.250 nan 0.000 0.434 216 P HA -0.209 nan 4.420 nan 0.000 0.216 216 P C 0.514 177.827 177.300 0.022 0.000 1.150 216 P CA 1.388 64.502 63.100 0.025 0.000 0.843 216 P CB 0.282 32.000 31.700 0.030 0.000 0.787 217 Q N -0.325 119.486 119.800 0.019 0.000 2.291 217 Q HA -0.146 4.192 4.340 -0.004 0.000 0.206 217 Q C 1.853 177.862 176.000 0.014 0.000 0.976 217 Q CA 1.259 57.071 55.803 0.015 0.000 0.875 217 Q CB -0.877 27.868 28.738 0.012 0.000 0.927 217 Q HN 0.452 nan 8.270 nan 0.000 0.450 218 E N -0.195 120.014 120.200 0.014 0.000 2.158 218 E HA -0.078 4.269 4.350 -0.004 0.000 0.191 218 E C 1.782 178.394 176.600 0.019 0.000 0.982 218 E CA 0.943 57.352 56.400 0.015 0.000 0.823 218 E CB 0.127 29.834 29.700 0.012 0.000 0.766 218 E HN 0.149 nan 8.360 nan 0.000 0.468 219 V N 1.344 121.270 119.914 0.020 0.000 2.379 219 V HA -0.182 3.935 4.120 -0.004 0.000 0.245 219 V C 2.315 178.423 176.094 0.024 0.000 1.044 219 V CA 1.657 63.970 62.300 0.022 0.000 1.036 219 V CB -0.483 31.354 31.823 0.023 0.000 0.664 219 V HN 0.282 nan 8.190 nan 0.000 0.453 220 A N -0.344 122.488 122.820 0.020 0.000 1.972 220 A HA -0.205 4.112 4.320 -0.004 0.000 0.219 220 A C 2.473 180.051 177.584 -0.009 0.000 1.169 220 A CA 2.183 54.224 52.037 0.006 0.000 0.635 220 A CB -0.615 18.384 19.000 -0.001 0.000 0.810 220 A HN 0.505 nan 8.150 nan 0.000 0.446 221 S N -0.208 115.506 115.700 0.023 0.000 2.368 221 S HA -0.045 4.422 4.470 -0.004 0.000 0.225 221 S C 2.276 176.935 174.600 0.097 0.000 1.030 221 S CA 1.178 59.422 58.200 0.073 0.000 0.999 221 S CB -0.400 62.838 63.200 0.063 0.000 0.844 221 S HN 0.803 nan 8.310 nan 0.000 0.459 222 A N 0.994 123.852 122.820 0.065 0.000 1.930 222 A HA 0.002 4.320 4.320 -0.004 0.000 0.217 222 A C 2.315 179.953 177.584 0.091 0.000 1.175 222 A CA 1.244 53.336 52.037 0.092 0.000 0.627 222 A CB -0.762 18.273 19.000 0.058 0.000 0.815 222 A HN 0.339 nan 8.150 nan 0.000 0.443 223 V N -0.040 119.897 119.914 0.039 0.000 2.295 223 V HA -0.242 3.875 4.120 -0.004 0.000 0.246 223 V C 3.068 179.142 176.094 -0.033 0.000 1.049 223 V CA 1.937 64.259 62.300 0.037 0.000 1.024 223 V CB -1.293 30.584 31.823 0.090 0.000 0.648 223 V HN 0.599 nan 8.190 nan 0.000 0.447 224 A N -0.332 122.380 122.820 -0.181 0.000 1.908 224 A HA -0.260 4.057 4.320 -0.004 0.000 0.218 224 A C 2.147 179.369 177.584 -0.604 0.000 1.181 224 A CA 2.153 53.944 52.037 -0.411 0.000 0.627 224 A CB -0.773 18.054 19.000 -0.288 0.000 0.818 224 A HN 0.568 nan 8.150 nan 0.000 0.445 225 F N 0.613 120.140 119.950 -0.706 0.000 2.069 225 F HA -0.190 4.334 4.527 -0.004 0.000 0.298 225 F C 1.900 177.412 175.800 -0.479 0.000 1.113 225 F CA 2.022 59.498 58.000 -0.874 0.000 1.214 225 F CB -0.235 38.577 39.000 -0.312 0.000 0.978 225 F HN 0.144 nan 8.300 nan 0.000 0.474 226 L N 0.125 121.118 121.223 -0.383 0.000 2.131 226 L HA -0.172 4.165 4.340 -0.004 0.000 0.210 226 L C 2.696 179.383 176.870 -0.304 0.000 1.092 226 L CA 1.001 55.614 54.840 -0.378 0.000 0.759 226 L CB -1.014 40.980 42.059 -0.109 0.000 0.903 226 L HN 0.319 nan 8.230 nan 0.000 0.435 227 A N -0.507 122.185 122.820 -0.212 0.000 2.067 227 A HA -0.016 4.301 4.320 -0.004 0.000 0.217 227 A C 1.560 179.055 177.584 -0.147 0.000 1.156 227 A CA 0.765 52.746 52.037 -0.093 0.000 0.683 227 A CB -0.305 18.780 19.000 0.141 0.000 0.808 227 A HN 0.456 nan 8.150 nan 0.000 0.455 228 S N -1.089 114.422 115.700 -0.316 0.000 2.655 228 S HA 0.344 4.811 4.470 -0.004 0.000 0.265 228 S C 0.734 175.197 174.600 -0.229 0.000 1.240 228 S CA -0.446 57.597 58.200 -0.263 0.000 0.986 228 S CB 0.578 63.526 63.200 -0.419 0.000 0.985 228 S HN 0.386 nan 8.310 nan 0.000 0.562 229 R N 0.192 120.632 120.500 -0.101 0.000 2.316 229 R HA 0.049 4.386 4.340 -0.004 0.000 0.202 229 R C 1.249 177.506 176.300 -0.071 0.000 1.029 229 R CA 0.523 56.586 56.100 -0.063 0.000 1.018 229 R CB -0.158 30.143 30.300 0.001 0.000 0.888 229 R HN 0.638 nan 8.270 nan 0.000 0.471 230 E N 0.327 120.465 120.200 -0.102 0.000 2.472 230 E HA -0.085 4.262 4.350 -0.004 0.000 0.200 230 E C 0.752 177.213 176.600 -0.232 0.000 1.046 230 E CA 0.641 57.020 56.400 -0.036 0.000 0.871 230 E CB 0.329 30.125 29.700 0.160 0.000 0.806 230 E HN 0.276 nan 8.360 nan 0.000 0.533 231 A N 0.603 123.171 122.820 -0.420 0.000 2.631 231 A HA 0.135 4.453 4.320 -0.004 0.000 0.294 231 A C 1.685 179.167 177.584 -0.170 0.000 1.156 231 A CA 0.213 51.989 52.037 -0.435 0.000 0.963 231 A CB -0.058 18.469 19.000 -0.788 0.000 1.202 231 A HN 0.114 nan 8.150 nan 0.000 0.523 232 S N -1.026 114.634 115.700 -0.066 0.000 2.440 232 S HA -0.143 4.324 4.470 -0.004 0.000 0.240 232 S C 1.011 175.683 174.600 0.119 0.000 1.014 232 S CA 1.437 59.647 58.200 0.016 0.000 0.980 232 S CB -0.535 62.690 63.200 0.042 0.000 0.775 232 S HN 0.589 nan 8.310 nan 0.000 0.499 233 F N 1.128 121.052 119.950 -0.043 0.000 2.668 233 F HA 0.531 5.055 4.527 -0.004 0.000 0.301 233 F C -0.229 175.561 175.800 -0.016 0.000 1.106 233 F CA -0.897 57.092 58.000 -0.019 0.000 1.289 233 F CB 0.489 39.489 39.000 -0.001 0.000 1.006 233 F HN 0.033 nan 8.300 nan 0.000 0.535 234 I N 0.768 121.295 120.570 -0.072 0.000 2.355 234 I HA 0.345 4.512 4.170 -0.004 0.000 0.288 234 I C -0.124 175.915 176.117 -0.130 0.000 0.999 234 I CA -0.325 60.912 61.300 -0.104 0.000 1.163 234 I CB 1.707 39.676 38.000 -0.050 0.000 1.316 234 I HN -0.117 nan 8.210 nan 0.000 0.454 235 T N 3.305 117.772 114.554 -0.144 0.000 2.942 235 T HA 0.523 4.870 4.350 -0.004 0.000 0.327 235 T C 0.370 175.017 174.700 -0.088 0.000 1.360 235 T CA 0.365 62.399 62.100 -0.110 0.000 1.055 235 T CB 1.505 70.302 68.868 -0.118 0.000 1.261 235 T HN 0.960 nan 8.240 nan 0.000 0.485 236 G N 2.045 110.811 108.800 -0.056 0.000 2.184 236 G HA2 -0.203 3.754 3.960 -0.004 0.000 0.264 236 G HA3 -0.203 3.754 3.960 -0.004 0.000 0.264 236 G C 0.363 175.248 174.900 -0.024 0.000 0.975 236 G CA 0.781 45.857 45.100 -0.040 0.000 0.642 236 G HN 1.011 nan 8.290 nan 0.000 0.536 237 T N -1.068 113.476 114.554 -0.016 0.000 2.937 237 T HA 0.577 4.925 4.350 -0.004 0.000 0.283 237 T C 0.003 174.718 174.700 0.024 0.000 1.012 237 T CA 0.194 62.302 62.100 0.014 0.000 0.997 237 T CB 1.596 70.481 68.868 0.028 0.000 1.136 237 T HN 0.735 nan 8.240 nan 0.000 0.551 238 c N 3.633 122.270 118.600 0.063 0.000 2.319 238 c HA 0.719 5.287 4.570 -0.004 0.000 0.323 238 c C -0.558 173.595 174.090 0.105 0.000 1.277 238 c CA -1.011 55.337 56.329 0.031 0.000 1.517 238 c CB -0.412 42.082 42.510 -0.027 0.000 2.206 238 c HN 0.808 nan 8.230 nan 0.000 0.486 239 L N 7.317 128.569 121.223 0.049 0.000 2.261 239 L HA 0.439 4.777 4.340 -0.004 0.000 0.289 239 L C -0.837 176.061 176.870 0.047 0.000 1.059 239 L CA 0.077 54.980 54.840 0.105 0.000 0.816 239 L CB -0.064 42.056 42.059 0.103 0.000 1.191 239 L HN 0.689 nan 8.230 nan 0.000 0.431 240 Y N 4.278 124.586 120.300 0.014 0.000 2.402 240 Y HA 0.331 4.878 4.550 -0.005 0.000 0.333 240 Y C 0.460 176.371 175.900 0.019 0.000 1.076 240 Y CA -0.178 57.930 58.100 0.012 0.000 1.299 240 Y CB 1.055 39.518 38.460 0.004 0.000 1.197 240 Y HN 0.313 nan 8.280 nan 0.000 0.517 241 V N 4.236 124.194 119.914 0.072 0.000 2.271 241 V HA 0.108 4.226 4.120 -0.004 0.000 0.259 241 V C -0.424 175.727 176.094 0.095 0.000 1.030 241 V CA -0.505 61.837 62.300 0.069 0.000 0.957 241 V CB 0.315 32.156 31.823 0.030 0.000 1.186 241 V HN 0.864 nan 8.190 nan 0.000 0.471 242 D N 1.072 121.561 120.400 0.149 0.000 2.535 242 D HA 0.172 4.809 4.640 -0.004 0.000 0.229 242 D C 1.433 177.867 176.300 0.223 0.000 1.238 242 D CA 0.244 54.357 54.000 0.188 0.000 0.824 242 D CB 0.583 41.509 40.800 0.210 0.000 1.045 242 D HN 0.501 nan 8.370 nan 0.000 0.500 243 G N 0.395 109.293 108.800 0.164 0.000 2.269 243 G HA2 -0.127 3.830 3.960 -0.004 0.000 0.277 243 G HA3 -0.127 3.830 3.960 -0.004 0.000 0.277 243 G C 1.261 176.244 174.900 0.139 0.000 1.008 243 G CA 0.763 45.955 45.100 0.153 0.000 0.774 243 G HN 1.468 nan 8.290 nan 0.000 0.511 244 G N -1.959 106.904 108.800 0.105 0.000 2.175 244 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.244 244 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.244 244 G C 1.146 176.064 174.900 0.029 0.000 0.982 244 G CA 0.930 46.066 45.100 0.060 0.000 0.641 244 G HN 1.442 nan 8.290 nan 0.000 0.527 245 L N 2.284 123.518 121.223 0.018 0.000 2.013 245 L HA -0.044 4.293 4.340 -0.004 0.000 0.212 245 L C 2.975 179.814 176.870 -0.052 0.000 1.073 245 L CA 3.458 58.243 54.840 -0.091 0.000 0.753 245 L CB -0.601 41.311 42.059 -0.245 0.000 0.890 245 L HN 0.847 nan 8.230 nan 0.000 0.432 246 S N -0.942 114.750 115.700 -0.014 0.000 2.547 246 S HA -0.084 4.383 4.470 -0.004 0.000 0.235 246 S C 1.412 175.968 174.600 -0.074 0.000 0.980 246 S CA 0.864 59.036 58.200 -0.045 0.000 0.941 246 S CB -0.876 62.271 63.200 -0.089 0.000 0.763 246 S HN 0.551 nan 8.310 nan 0.000 0.532 247 I N -1.465 119.072 120.570 -0.056 0.000 4.025 247 I HA 0.468 4.635 4.170 -0.004 0.000 0.336 247 I C 0.317 176.417 176.117 -0.029 0.000 1.390 247 I CA -0.775 60.494 61.300 -0.050 0.000 1.099 247 I CB -0.011 37.959 38.000 -0.049 0.000 1.049 247 I HN 0.080 nan 8.210 nan 0.000 0.394 248 R N 2.296 122.781 120.500 -0.024 0.000 2.255 248 R HA 0.793 5.131 4.340 -0.004 0.000 0.326 248 R C -0.548 175.746 176.300 -0.011 0.000 0.986 248 R CA -0.398 55.695 56.100 -0.012 0.000 0.847 248 R CB 0.997 31.294 30.300 -0.006 0.000 1.111 248 R HN 0.306 nan 8.270 nan 0.000 0.452 249 A N 5.616 128.432 122.820 -0.005 0.000 2.328 249 A HA 0.370 4.688 4.320 -0.004 0.000 0.284 249 A C -1.849 175.737 177.584 0.005 0.000 1.160 249 A CA -1.550 50.486 52.037 -0.002 0.000 0.818 249 A CB 0.508 19.507 19.000 -0.001 0.000 1.087 249 A HN 0.780 nan 8.150 nan 0.000 0.504 250 P HA 0.174 nan 4.420 nan 0.000 0.235 250 P C -0.757 176.551 177.300 0.014 0.000 1.725 250 P CA 0.257 63.366 63.100 0.014 0.000 0.894 250 P CB -0.300 31.410 31.700 0.017 0.000 1.704 251 I N 0.771 121.347 120.570 0.011 0.000 2.389 251 I HA 0.133 4.301 4.170 -0.004 0.000 0.288 251 I C 1.095 177.218 176.117 0.009 0.000 0.999 251 I CA -0.987 60.319 61.300 0.010 0.000 1.129 251 I CB 1.592 39.596 38.000 0.007 0.000 1.288 251 I HN 0.012 nan 8.210 nan 0.000 0.444 252 S N 4.878 120.584 115.700 0.009 0.000 2.579 252 S HA 0.594 5.061 4.470 -0.004 0.000 0.275 252 S C 0.259 174.863 174.600 0.006 0.000 1.345 252 S CA -0.380 57.825 58.200 0.008 0.000 1.031 252 S CB 1.028 64.233 63.200 0.008 0.000 0.892 252 S HN 0.737 nan 8.310 nan 0.000 0.529 253 T N -1.392 113.165 114.554 0.006 0.000 2.906 253 T HA 0.700 5.047 4.350 -0.004 0.000 0.295 253 T C -2.950 171.752 174.700 0.004 0.000 1.075 253 T CA -1.595 60.508 62.100 0.004 0.000 1.005 253 T CB 0.576 69.447 68.868 0.004 0.000 1.136 253 T HN 0.688 nan 8.240 nan 0.000 0.498 254 P HA 0.555 nan 4.420 nan 0.000 0.267 254 P C -0.658 176.644 177.300 0.002 0.000 1.200 254 P CA 0.099 63.201 63.100 0.002 0.000 0.772 254 P CB 0.888 32.589 31.700 0.002 0.000 0.855 255 E N 0.000 120.201 120.200 0.001 0.000 2.725 255 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 255 E CA 0.000 56.401 56.400 0.001 0.000 0.976 255 E CB 0.000 29.701 29.700 0.001 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440