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 2dte_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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.588 174.900 -0.520 0.000 0.946 1 G CA 0.000 44.864 45.100 -0.394 0.000 0.502 2 F N 2.008 121.957 119.950 -0.002 0.000 2.329 2 F HA 0.365 4.890 4.527 -0.003 0.000 0.362 2 F C 1.775 177.585 175.800 0.017 0.000 1.113 2 F CA -0.383 57.626 58.000 0.015 0.000 1.212 2 F CB 1.323 40.331 39.000 0.013 0.000 1.509 2 F HN 0.306 nan 8.300 nan 0.000 0.546 3 S N 0.778 116.536 115.700 0.097 0.000 2.400 3 S HA -0.296 4.172 4.470 -0.004 0.000 0.234 3 S C 1.995 176.652 174.600 0.094 0.000 1.049 3 S CA 1.912 60.156 58.200 0.073 0.000 1.039 3 S CB -0.307 62.918 63.200 0.042 0.000 0.856 3 S HN 0.797 nan 8.310 nan 0.000 0.465 4 D N 1.417 121.887 120.400 0.116 0.000 2.309 4 D HA -0.129 4.509 4.640 -0.004 0.000 0.212 4 D C 1.605 177.965 176.300 0.099 0.000 0.968 4 D CA 0.724 54.781 54.000 0.094 0.000 0.882 4 D CB -0.369 40.483 40.800 0.088 0.000 0.918 4 D HN 0.404 nan 8.370 nan 0.000 0.503 5 L N 0.598 121.904 121.223 0.137 0.000 2.395 5 L HA 0.006 4.344 4.340 -0.004 0.000 0.218 5 L C 1.422 178.369 176.870 0.128 0.000 1.130 5 L CA -0.084 54.849 54.840 0.156 0.000 0.826 5 L CB -0.377 41.822 42.059 0.234 0.000 0.941 5 L HN 0.004 nan 8.230 nan 0.000 0.451 6 R N 0.653 121.215 120.500 0.102 0.000 2.585 6 R HA -0.087 4.251 4.340 -0.004 0.000 0.275 6 R C -0.262 176.076 176.300 0.062 0.000 1.018 6 R CA 0.357 56.505 56.100 0.080 0.000 1.072 6 R CB 0.082 30.419 30.300 0.062 0.000 0.953 6 R HN 0.166 nan 8.270 nan 0.000 0.419 7 D N -0.131 120.304 120.400 0.058 0.000 2.978 7 D HA -0.166 4.472 4.640 -0.004 0.000 0.205 7 D C -0.638 175.678 176.300 0.028 0.000 1.093 7 D CA 1.578 55.604 54.000 0.043 0.000 1.006 7 D CB -0.539 40.282 40.800 0.036 0.000 1.116 7 D HN 0.695 nan 8.370 nan 0.000 0.419 8 K N 0.661 121.076 120.400 0.025 0.000 2.237 8 K HA 0.411 4.728 4.320 -0.004 0.000 0.270 8 K C 0.248 176.811 176.600 -0.062 0.000 1.015 8 K CA -0.458 55.824 56.287 -0.008 0.000 0.949 8 K CB 1.566 34.068 32.500 0.003 0.000 0.976 8 K HN -0.177 nan 8.250 nan 0.000 0.472 9 V N 3.455 123.306 119.914 -0.105 0.000 2.455 9 V HA 0.115 4.233 4.120 -0.004 0.000 0.273 9 V C -0.201 175.746 176.094 -0.244 0.000 1.045 9 V CA -0.439 61.734 62.300 -0.210 0.000 0.976 9 V CB 1.034 32.729 31.823 -0.213 0.000 0.993 9 V HN 0.396 nan 8.190 nan 0.000 0.475 10 V N 7.009 126.730 119.914 -0.320 0.000 2.483 10 V HA 0.501 4.619 4.120 -0.004 0.000 0.297 10 V C -0.191 175.679 176.094 -0.374 0.000 1.027 10 V CA -0.445 61.604 62.300 -0.419 0.000 0.855 10 V CB 1.876 33.295 31.823 -0.672 0.000 0.995 10 V HN 0.661 nan 8.190 nan 0.000 0.424 11 I N 4.896 125.276 120.570 -0.316 0.000 2.359 11 I HA 0.557 4.725 4.170 -0.004 0.000 0.294 11 I C -0.701 175.273 176.117 -0.238 0.000 0.987 11 I CA -0.765 60.396 61.300 -0.232 0.000 1.225 11 I CB 1.960 39.866 38.000 -0.157 0.000 1.366 11 I HN 0.278 nan 8.210 nan 0.000 0.466 12 V N 4.311 124.112 119.914 -0.189 0.000 2.483 12 V HA 0.319 4.437 4.120 -0.004 0.000 0.297 12 V C 0.214 176.256 176.094 -0.086 0.000 1.027 12 V CA -0.680 61.523 62.300 -0.163 0.000 0.855 12 V CB 1.900 33.617 31.823 -0.176 0.000 0.995 12 V HN 0.854 nan 8.190 nan 0.000 0.424 13 T N 0.615 115.124 114.554 -0.075 0.000 2.909 13 T HA 0.563 4.911 4.350 -0.004 0.000 0.289 13 T C 0.977 175.691 174.700 0.023 0.000 1.005 13 T CA 0.358 62.453 62.100 -0.009 0.000 1.084 13 T CB 1.379 70.245 68.868 -0.005 0.000 0.975 13 T HN 2.045 nan 8.240 nan 0.000 0.509 14 G N 1.205 110.049 108.800 0.073 0.000 2.295 14 G HA2 0.002 3.959 3.960 -0.004 0.000 0.287 14 G HA3 0.002 3.959 3.960 -0.004 0.000 0.287 14 G C 0.512 175.449 174.900 0.061 0.000 1.055 14 G CA -0.062 45.088 45.100 0.084 0.000 0.922 14 G HN 1.597 nan 8.290 nan 0.000 0.503 15 A N -0.148 122.713 122.820 0.069 0.000 2.507 15 A HA 0.633 4.951 4.320 -0.004 0.000 0.270 15 A C 1.932 179.596 177.584 0.132 0.000 1.318 15 A CA 1.222 53.275 52.037 0.026 0.000 0.924 15 A CB -0.122 18.811 19.000 -0.112 0.000 1.061 15 A HN 1.459 nan 8.150 nan 0.000 0.516 16 S N -0.394 115.389 115.700 0.139 0.000 2.548 16 S HA 0.407 4.874 4.470 -0.004 0.000 0.215 16 S C 0.558 175.168 174.600 0.017 0.000 0.976 16 S CA 0.431 58.709 58.200 0.130 0.000 0.908 16 S CB -0.706 62.569 63.200 0.125 0.000 0.781 16 S HN 0.839 nan 8.310 nan 0.000 0.519 17 M N -2.651 116.952 119.600 0.005 0.000 3.012 17 M HA 0.603 5.081 4.480 -0.004 0.000 0.272 17 M C 0.398 176.699 176.300 0.001 0.000 1.187 17 M CA -0.372 54.913 55.300 -0.026 0.000 0.813 17 M CB 0.254 32.785 32.600 -0.115 0.000 1.626 17 M HN 0.304 nan 8.290 nan 0.000 0.507 18 G N 1.091 109.892 108.800 0.001 0.000 2.594 18 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.297 18 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.297 18 G C 0.459 175.369 174.900 0.018 0.000 1.273 18 G CA 0.817 45.924 45.100 0.012 0.000 0.974 18 G HN 0.980 nan 8.290 nan 0.000 0.552 19 I N 1.588 122.170 120.570 0.020 0.000 2.208 19 I HA -0.120 4.047 4.170 -0.004 0.000 0.245 19 I C 3.090 179.216 176.117 0.015 0.000 1.097 19 I CA 1.935 63.247 61.300 0.020 0.000 1.363 19 I CB -0.753 37.262 38.000 0.025 0.000 1.051 19 I HN 0.638 nan 8.210 nan 0.000 0.413 20 G N 0.499 109.307 108.800 0.014 0.000 2.422 20 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.218 20 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.218 20 G C 1.772 176.650 174.900 -0.036 0.000 1.146 20 G CA 0.727 45.824 45.100 -0.005 0.000 0.769 20 G HN 0.309 nan 8.290 nan 0.000 0.547 21 R N 0.496 120.993 120.500 -0.004 0.000 2.092 21 R HA 0.103 4.441 4.340 -0.004 0.000 0.231 21 R C 2.809 179.107 176.300 -0.003 0.000 1.119 21 R CA 1.407 57.514 56.100 0.012 0.000 0.970 21 R CB -0.363 29.991 30.300 0.090 0.000 0.864 21 R HN 0.262 nan 8.270 nan 0.000 0.440 22 A N 1.044 123.871 122.820 0.012 0.000 1.902 22 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 22 A C 2.130 179.716 177.584 0.003 0.000 1.181 22 A CA 1.347 53.393 52.037 0.014 0.000 0.623 22 A CB -0.457 18.551 19.000 0.014 0.000 0.818 22 A HN 0.364 nan 8.150 nan 0.000 0.443 23 I N -0.308 120.266 120.570 0.007 0.000 2.179 23 I HA -0.274 3.894 4.170 -0.004 0.000 0.242 23 I C 3.004 179.190 176.117 0.115 0.000 1.088 23 I CA 1.041 62.378 61.300 0.062 0.000 1.357 23 I CB -0.381 37.676 38.000 0.096 0.000 1.051 23 I HN 0.358 nan 8.210 nan 0.000 0.409 24 A N 0.565 123.347 122.820 -0.063 0.000 1.883 24 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 24 A C 2.201 179.727 177.584 -0.097 0.000 1.186 24 A CA 1.911 53.802 52.037 -0.244 0.000 0.624 24 A CB -0.681 17.743 19.000 -0.961 0.000 0.822 24 A HN 0.457 nan 8.150 nan 0.000 0.444 25 E N -1.090 119.086 120.200 -0.040 0.000 2.110 25 E HA -0.226 4.122 4.350 -0.004 0.000 0.193 25 E C 2.264 178.901 176.600 0.063 0.000 0.988 25 E CA 1.291 57.743 56.400 0.087 0.000 0.804 25 E CB -0.118 29.647 29.700 0.109 0.000 0.745 25 E HN 0.518 nan 8.360 nan 0.000 0.458 26 R N 0.675 121.183 120.500 0.012 0.000 2.066 26 R HA -0.120 4.217 4.340 -0.004 0.000 0.232 26 R C 1.796 178.047 176.300 -0.082 0.000 1.131 26 R CA 1.464 57.527 56.100 -0.062 0.000 0.955 26 R CB -0.724 29.485 30.300 -0.153 0.000 0.851 26 R HN 0.119 nan 8.270 nan 0.000 0.432 27 F N -0.393 119.555 119.950 -0.002 0.000 2.171 27 F HA -0.138 4.387 4.527 -0.004 0.000 0.300 27 F C 2.270 178.080 175.800 0.017 0.000 1.090 27 F CA 1.216 59.215 58.000 -0.000 0.000 1.293 27 F CB -0.244 38.728 39.000 -0.046 0.000 1.013 27 F HN -0.136 nan 8.300 nan 0.000 0.486 28 V N -0.114 119.915 119.914 0.192 0.000 2.343 28 V HA -0.291 3.827 4.120 -0.004 0.000 0.247 28 V C 1.804 177.964 176.094 0.110 0.000 1.051 28 V CA 2.015 64.408 62.300 0.154 0.000 1.036 28 V CB -0.507 31.423 31.823 0.179 0.000 0.654 28 V HN 0.248 nan 8.190 nan 0.000 0.451 29 D N -0.279 120.169 120.400 0.081 0.000 2.218 29 D HA -0.119 4.519 4.640 -0.004 0.000 0.204 29 D C 2.101 178.428 176.300 0.045 0.000 0.976 29 D CA 0.787 54.817 54.000 0.051 0.000 0.853 29 D CB -0.147 40.669 40.800 0.027 0.000 0.939 29 D HN 0.441 nan 8.370 nan 0.000 0.481 30 E N -0.309 119.925 120.200 0.056 0.000 2.482 30 E HA 0.068 4.416 4.350 -0.004 0.000 0.196 30 E C 1.389 178.042 176.600 0.088 0.000 1.047 30 E CA 0.580 57.020 56.400 0.067 0.000 0.869 30 E CB 0.374 30.121 29.700 0.079 0.000 0.836 30 E HN 0.345 nan 8.360 nan 0.000 0.520 31 G N 1.219 110.074 108.800 0.091 0.000 2.157 31 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.239 31 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.239 31 G C 0.412 175.368 174.900 0.094 0.000 0.982 31 G CA 0.392 45.542 45.100 0.083 0.000 0.650 31 G HN 0.240 nan 8.290 nan 0.000 0.527 32 S N -0.007 115.768 115.700 0.126 0.000 2.614 32 S HA 0.505 4.972 4.470 -0.004 0.000 0.265 32 S C 0.410 175.048 174.600 0.063 0.000 1.303 32 S CA -0.206 58.056 58.200 0.103 0.000 1.000 32 S CB 1.134 64.431 63.200 0.161 0.000 0.935 32 S HN 0.395 nan 8.310 nan 0.000 0.551 33 K N 1.725 122.124 120.400 -0.001 0.000 2.268 33 K HA 0.417 4.734 4.320 -0.004 0.000 0.276 33 K C -1.213 175.291 176.600 -0.160 0.000 1.080 33 K CA -0.321 55.945 56.287 -0.034 0.000 0.910 33 K CB 0.753 33.233 32.500 -0.033 0.000 1.163 33 K HN 0.227 nan 8.250 nan 0.000 0.465 34 V N 4.915 124.788 119.914 -0.069 0.000 2.483 34 V HA 0.439 4.557 4.120 -0.004 0.000 0.295 34 V C -0.260 175.800 176.094 -0.057 0.000 1.035 34 V CA -0.924 61.314 62.300 -0.103 0.000 0.896 34 V CB 1.259 33.066 31.823 -0.026 0.000 0.986 34 V HN 0.525 nan 8.190 nan 0.000 0.447 35 I N 3.263 123.757 120.570 -0.126 0.000 2.499 35 I HA 0.384 4.552 4.170 -0.004 0.000 0.288 35 I C -0.563 175.558 176.117 0.007 0.000 1.048 35 I CA -0.306 60.980 61.300 -0.024 0.000 1.062 35 I CB 1.896 39.829 38.000 -0.111 0.000 1.238 35 I HN 0.618 nan 8.210 nan 0.000 0.426 36 D N 6.665 127.158 120.400 0.155 0.000 2.264 36 D HA 0.460 5.098 4.640 -0.004 0.000 0.250 36 D C -1.064 175.313 176.300 0.127 0.000 1.113 36 D CA -0.024 54.078 54.000 0.170 0.000 0.871 36 D CB 0.958 42.004 40.800 0.410 0.000 1.167 36 D HN 0.422 nan 8.370 nan 0.000 0.447 37 L N 3.957 125.227 121.223 0.079 0.000 2.318 37 L HA 0.459 4.797 4.340 -0.004 0.000 0.277 37 L C -0.266 176.669 176.870 0.109 0.000 1.008 37 L CA -0.500 54.369 54.840 0.047 0.000 0.846 37 L CB 0.788 42.862 42.059 0.026 0.000 1.220 37 L HN 0.567 nan 8.230 nan 0.000 0.423 38 S N 2.238 118.039 115.700 0.169 0.000 2.672 38 S HA 0.525 4.993 4.470 -0.004 0.000 0.271 38 S C 0.003 174.759 174.600 0.259 0.000 1.171 38 S CA -0.885 57.448 58.200 0.221 0.000 0.817 38 S CB 1.483 64.835 63.200 0.254 0.000 1.150 38 S HN 0.534 nan 8.310 nan 0.000 0.478 39 I N -0.790 119.913 120.570 0.221 0.000 3.884 39 I HA 0.487 4.655 4.170 -0.004 0.000 0.330 39 I C 0.224 176.472 176.117 0.220 0.000 1.451 39 I CA -0.189 61.226 61.300 0.192 0.000 1.165 39 I CB -0.317 37.765 38.000 0.136 0.000 1.097 39 I HN 0.660 nan 8.210 nan 0.000 0.404 40 H N 1.450 120.603 119.070 0.138 0.000 2.865 40 H HA 0.380 4.934 4.556 -0.004 0.000 0.362 40 H C -1.508 173.748 175.328 -0.121 0.000 1.114 40 H CA -0.533 55.538 56.048 0.038 0.000 1.208 40 H CB 2.252 32.032 29.762 0.030 0.000 1.727 40 H HN 0.115 nan 8.280 nan 0.000 0.534 41 D N 6.763 126.963 120.400 -0.333 0.000 2.336 41 D HA 0.110 4.748 4.640 -0.004 0.000 0.249 41 D C -1.326 174.927 176.300 -0.078 0.000 1.213 41 D CA -1.585 52.184 54.000 -0.385 0.000 0.870 41 D CB 1.674 42.312 40.800 -0.269 0.000 1.076 41 D HN 0.390 nan 8.370 nan 0.000 0.483 42 P HA -0.043 nan 4.420 nan 0.000 0.234 42 P C 0.878 178.154 177.300 -0.039 0.000 1.167 42 P CA 0.606 63.714 63.100 0.014 0.000 0.763 42 P CB 0.473 32.166 31.700 -0.012 0.000 0.835 43 G N 1.964 110.709 108.800 -0.092 0.000 2.509 43 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.259 43 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.259 43 G C -0.431 174.410 174.900 -0.099 0.000 1.169 43 G CA 0.107 45.163 45.100 -0.073 0.000 0.953 43 G HN 0.531 nan 8.290 nan 0.000 0.563 44 E N 0.893 121.048 120.200 -0.074 0.000 2.161 44 E HA 0.513 4.861 4.350 -0.004 0.000 0.263 44 E C 0.169 176.690 176.600 -0.131 0.000 1.185 44 E CA 0.157 56.508 56.400 -0.082 0.000 0.938 44 E CB 0.459 30.131 29.700 -0.047 0.000 1.023 44 E HN 1.536 nan 8.360 nan 0.000 0.433 45 A N 3.658 126.345 122.820 -0.220 0.000 2.498 45 A HA 0.331 4.649 4.320 -0.004 0.000 0.298 45 A C 0.192 177.597 177.584 -0.298 0.000 1.075 45 A CA -1.002 50.804 52.037 -0.385 0.000 0.714 45 A CB 1.583 20.029 19.000 -0.925 0.000 1.299 45 A HN 0.562 nan 8.150 nan 0.000 0.407 46 K N -0.177 120.113 120.400 -0.182 0.000 2.487 46 K HA 0.090 4.408 4.320 -0.004 0.000 0.192 46 K C -0.553 176.092 176.600 0.075 0.000 1.027 46 K CA 0.723 57.006 56.287 -0.006 0.000 1.054 46 K CB -0.250 32.303 32.500 0.088 0.000 0.824 46 K HN 0.680 nan 8.250 nan 0.000 0.510 47 Y N -1.737 118.601 120.300 0.065 0.000 2.587 47 Y HA 0.462 5.010 4.550 -0.003 0.000 0.337 47 Y C -0.114 175.841 175.900 0.093 0.000 1.065 47 Y CA -2.159 55.983 58.100 0.070 0.000 1.126 47 Y CB 0.441 38.938 38.460 0.061 0.000 1.279 47 Y HN -0.251 nan 8.280 nan 0.000 0.489 48 D N 0.212 120.775 120.400 0.272 0.000 2.344 48 D HA 0.161 4.799 4.640 -0.004 0.000 0.244 48 D C -1.317 175.166 176.300 0.305 0.000 1.134 48 D CA 0.340 54.476 54.000 0.227 0.000 0.930 48 D CB 0.598 41.541 40.800 0.238 0.000 1.175 48 D HN 0.854 nan 8.370 nan 0.000 0.437 49 H N 0.718 119.870 119.070 0.136 0.000 2.865 49 H HA 0.553 5.107 4.556 -0.004 0.000 0.362 49 H C -1.314 174.078 175.328 0.106 0.000 1.114 49 H CA -0.651 55.477 56.048 0.134 0.000 1.208 49 H CB 0.629 30.453 29.762 0.104 0.000 1.727 49 H HN 0.258 nan 8.280 nan 0.000 0.534 50 I N 3.747 123.954 120.570 -0.606 0.000 2.499 50 I HA 0.157 4.325 4.170 -0.004 0.000 0.288 50 I C -0.508 175.242 176.117 -0.612 0.000 1.048 50 I CA -0.980 60.048 61.300 -0.453 0.000 1.062 50 I CB 1.942 39.864 38.000 -0.131 0.000 1.238 50 I HN 0.654 nan 8.210 nan 0.000 0.426 51 E N 5.653 125.605 120.200 -0.413 0.000 2.406 51 E HA 0.135 4.483 4.350 -0.004 0.000 0.258 51 E C -1.220 175.335 176.600 -0.075 0.000 1.043 51 E CA 0.260 56.576 56.400 -0.140 0.000 0.929 51 E CB 0.658 30.348 29.700 -0.015 0.000 0.969 51 E HN 0.611 nan 8.360 nan 0.000 0.462 52 C N 5.920 125.215 119.300 -0.009 0.000 2.832 52 C HA 0.306 4.764 4.460 -0.004 0.000 0.383 52 C C -1.614 173.412 174.990 0.060 0.000 1.046 52 C CA -0.943 58.083 59.018 0.013 0.000 1.242 52 C CB 1.000 28.740 27.740 -0.000 0.000 1.693 52 C HN 0.847 nan 8.230 nan 0.000 0.497 53 D N 3.388 123.824 120.400 0.060 0.000 2.347 53 D HA 0.211 4.849 4.640 -0.004 0.000 0.235 53 D C 1.351 177.719 176.300 0.113 0.000 1.149 53 D CA -0.076 53.975 54.000 0.085 0.000 0.850 53 D CB 1.729 42.570 40.800 0.068 0.000 1.061 53 D HN 0.693 nan 8.370 nan 0.000 0.487 54 V N 2.197 122.202 119.914 0.151 0.000 3.026 54 V HA -0.139 3.979 4.120 -0.004 0.000 0.265 54 V C 1.688 177.978 176.094 0.326 0.000 1.121 54 V CA 1.971 64.403 62.300 0.220 0.000 1.142 54 V CB -1.472 30.485 31.823 0.224 0.000 0.730 54 V HN 0.664 nan 8.190 nan 0.000 0.503 55 T N -2.668 112.040 114.554 0.256 0.000 3.129 55 T HA 0.083 4.431 4.350 -0.004 0.000 0.251 55 T C 0.851 175.690 174.700 0.231 0.000 1.117 55 T CA 0.455 62.746 62.100 0.318 0.000 1.034 55 T CB -0.589 68.397 68.868 0.196 0.000 0.968 55 T HN 0.498 nan 8.240 nan 0.000 0.526 56 N N 2.737 121.501 118.700 0.106 0.000 2.589 56 N HA 0.262 5.000 4.740 -0.004 0.000 0.232 56 N C -1.715 173.702 175.510 -0.154 0.000 1.015 56 N CA -2.544 50.487 53.050 -0.032 0.000 0.931 56 N CB 1.971 40.449 38.487 -0.016 0.000 1.150 56 N HN 0.052 nan 8.380 nan 0.000 0.512 57 P HA -0.102 nan 4.420 nan 0.000 0.218 57 P C 0.339 177.426 177.300 -0.354 0.000 1.148 57 P CA 1.073 63.853 63.100 -0.533 0.000 0.822 57 P CB 0.656 31.838 31.700 -0.863 0.000 0.784 58 D N -0.100 120.133 120.400 -0.279 0.000 2.117 58 D HA -0.154 4.484 4.640 -0.004 0.000 0.198 58 D C 2.243 178.408 176.300 -0.224 0.000 0.982 58 D CA 1.015 54.858 54.000 -0.263 0.000 0.828 58 D CB -0.517 40.183 40.800 -0.167 0.000 0.967 58 D HN 0.298 nan 8.370 nan 0.000 0.464 59 Q N 0.569 120.279 119.800 -0.150 0.000 2.079 59 Q HA -0.098 4.240 4.340 -0.004 0.000 0.200 59 Q C 2.182 178.126 176.000 -0.095 0.000 0.974 59 Q CA 0.832 56.575 55.803 -0.101 0.000 0.840 59 Q CB 0.202 28.907 28.738 -0.055 0.000 0.898 59 Q HN 0.027 nan 8.270 nan 0.000 0.430 60 V N 1.322 121.187 119.914 -0.082 0.000 2.295 60 V HA -0.294 3.824 4.120 -0.004 0.000 0.246 60 V C 2.380 178.420 176.094 -0.090 0.000 1.049 60 V CA 2.234 64.529 62.300 -0.009 0.000 1.024 60 V CB -0.627 31.277 31.823 0.134 0.000 0.648 60 V HN 0.404 nan 8.190 nan 0.000 0.447 61 K N 0.281 120.446 120.400 -0.391 0.000 2.032 61 K HA -0.199 4.119 4.320 -0.004 0.000 0.209 61 K C 2.182 178.643 176.600 -0.232 0.000 1.048 61 K CA 1.715 57.634 56.287 -0.614 0.000 0.927 61 K CB -0.384 31.347 32.500 -1.282 0.000 0.712 61 K HN 0.410 nan 8.250 nan 0.000 0.441 62 A N 0.535 123.239 122.820 -0.193 0.000 1.933 62 A HA -0.131 4.187 4.320 -0.004 0.000 0.218 62 A C 2.165 179.742 177.584 -0.011 0.000 1.175 62 A CA 2.057 54.042 52.037 -0.087 0.000 0.628 62 A CB -0.581 18.362 19.000 -0.095 0.000 0.814 62 A HN 0.391 nan 8.150 nan 0.000 0.444 63 S N -0.310 115.381 115.700 -0.014 0.000 2.368 63 S HA -0.061 4.407 4.470 -0.004 0.000 0.224 63 S C 1.798 176.445 174.600 0.079 0.000 1.029 63 S CA 1.378 59.601 58.200 0.039 0.000 0.988 63 S CB -0.415 62.792 63.200 0.011 0.000 0.838 63 S HN 0.548 nan 8.310 nan 0.000 0.462 64 I N 1.632 122.238 120.570 0.060 0.000 2.252 64 I HA -0.163 4.005 4.170 -0.004 0.000 0.245 64 I C 1.966 178.102 176.117 0.033 0.000 1.102 64 I CA 1.018 62.361 61.300 0.072 0.000 1.385 64 I CB -0.372 37.718 38.000 0.150 0.000 1.064 64 I HN 0.149 nan 8.210 nan 0.000 0.414 65 D N -0.090 120.361 120.400 0.085 0.000 2.123 65 D HA -0.259 4.378 4.640 -0.004 0.000 0.196 65 D C 1.996 178.325 176.300 0.050 0.000 0.992 65 D CA 1.553 55.597 54.000 0.073 0.000 0.833 65 D CB -0.397 40.480 40.800 0.128 0.000 0.954 65 D HN 0.414 nan 8.370 nan 0.000 0.455 66 H N 0.451 119.519 119.070 -0.004 0.000 2.353 66 H HA 0.003 4.557 4.556 -0.004 0.000 0.300 66 H C 2.122 177.462 175.328 0.021 0.000 1.090 66 H CA 1.229 57.277 56.048 0.001 0.000 1.327 66 H CB -0.370 29.390 29.762 -0.004 0.000 1.383 66 H HN 0.092 nan 8.280 nan 0.000 0.508 67 I N -0.699 119.840 120.570 -0.052 0.000 2.226 67 I HA -0.239 3.929 4.170 -0.004 0.000 0.245 67 I C 2.045 178.142 176.117 -0.033 0.000 1.100 67 I CA 1.274 62.561 61.300 -0.021 0.000 1.374 67 I CB -0.371 37.627 38.000 -0.003 0.000 1.057 67 I HN 0.242 nan 8.210 nan 0.000 0.413 68 F N 1.883 121.655 119.950 -0.297 0.000 2.134 68 F HA -0.209 4.316 4.527 -0.003 0.000 0.299 68 F C 2.453 178.108 175.800 -0.242 0.000 1.097 68 F CA 1.682 59.452 58.000 -0.384 0.000 1.264 68 F CB -0.114 38.312 39.000 -0.956 0.000 1.001 68 F HN -0.164 nan 8.300 nan 0.000 0.479 69 K N -0.037 120.278 120.400 -0.141 0.000 2.057 69 K HA -0.225 4.092 4.320 -0.004 0.000 0.206 69 K C 2.133 178.575 176.600 -0.263 0.000 1.050 69 K CA 1.711 57.903 56.287 -0.157 0.000 0.935 69 K CB -0.320 32.152 32.500 -0.046 0.000 0.715 69 K HN 0.408 nan 8.250 nan 0.000 0.439 70 E N -0.246 119.751 120.200 -0.339 0.000 2.072 70 E HA -0.154 4.194 4.350 -0.004 0.000 0.190 70 E C 1.253 177.558 176.600 -0.491 0.000 0.982 70 E CA 1.128 57.260 56.400 -0.446 0.000 0.803 70 E CB 0.142 29.460 29.700 -0.637 0.000 0.755 70 E HN 0.352 nan 8.360 nan 0.000 0.453 71 Y N -1.426 118.694 120.300 -0.300 0.000 2.481 71 Y HA 0.268 4.816 4.550 -0.004 0.000 0.258 71 Y C 1.639 177.346 175.900 -0.321 0.000 1.103 71 Y CA 0.464 58.410 58.100 -0.255 0.000 1.287 71 Y CB 1.322 39.659 38.460 -0.206 0.000 1.108 71 Y HN 0.261 nan 8.280 nan 0.000 0.529 72 G N 0.365 108.928 108.800 -0.395 0.000 2.195 72 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.246 72 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.246 72 G C 0.230 174.692 174.900 -0.731 0.000 0.984 72 G CA 0.326 45.077 45.100 -0.582 0.000 0.633 72 G HN 0.693 nan 8.290 nan 0.000 0.525 73 S N -1.376 114.025 115.700 -0.498 0.000 2.643 73 S HA 0.728 5.196 4.470 -0.004 0.000 0.266 73 S C -1.307 173.315 174.600 0.036 0.000 1.130 73 S CA -0.510 57.623 58.200 -0.112 0.000 0.817 73 S CB 1.741 64.932 63.200 -0.015 0.000 1.107 73 S HN 1.034 nan 8.310 nan 0.000 0.471 74 I N 1.461 122.118 120.570 0.146 0.000 2.534 74 I HA 0.384 4.552 4.170 -0.004 0.000 0.286 74 I C 0.105 176.233 176.117 0.019 0.000 1.094 74 I CA -0.513 60.813 61.300 0.045 0.000 1.055 74 I CB 2.310 40.357 38.000 0.079 0.000 1.225 74 I HN 0.726 nan 8.210 nan 0.000 0.435 75 S N 3.371 119.045 115.700 -0.045 0.000 2.499 75 S HA 0.279 4.747 4.470 -0.004 0.000 0.225 75 S C 0.343 174.891 174.600 -0.087 0.000 1.050 75 S CA 0.175 58.347 58.200 -0.046 0.000 0.928 75 S CB 0.769 63.945 63.200 -0.039 0.000 0.803 75 S HN 0.375 nan 8.310 nan 0.000 0.506 76 V N 2.298 122.122 119.914 -0.150 0.000 2.760 76 V HA 0.588 4.706 4.120 -0.004 0.000 0.309 76 V C -1.397 174.554 176.094 -0.238 0.000 1.077 76 V CA -0.845 61.333 62.300 -0.203 0.000 0.910 76 V CB 1.977 33.620 31.823 -0.301 0.000 1.008 76 V HN 0.233 nan 8.190 nan 0.000 0.424 77 L N 5.659 126.759 121.223 -0.205 0.000 2.376 77 L HA 0.789 5.127 4.340 -0.004 0.000 0.275 77 L C -0.924 175.816 176.870 -0.217 0.000 0.987 77 L CA -0.149 54.570 54.840 -0.203 0.000 0.828 77 L CB 1.955 43.920 42.059 -0.157 0.000 1.249 77 L HN 0.432 nan 8.230 nan 0.000 0.409 78 V N 5.270 125.042 119.914 -0.236 0.000 2.334 78 V HA 0.465 4.583 4.120 -0.004 0.000 0.281 78 V C -0.193 175.744 176.094 -0.262 0.000 1.016 78 V CA -0.707 61.465 62.300 -0.213 0.000 0.832 78 V CB 1.133 32.862 31.823 -0.157 0.000 0.999 78 V HN 0.730 nan 8.190 nan 0.000 0.439 79 N N 3.893 122.346 118.700 -0.412 0.000 2.408 79 N HA 0.191 4.929 4.740 -0.004 0.000 0.257 79 N C 0.561 175.691 175.510 -0.633 0.000 1.064 79 N CA 0.142 52.746 53.050 -0.743 0.000 0.952 79 N CB 1.516 39.120 38.487 -1.472 0.000 1.093 79 N HN 0.829 nan 8.380 nan 0.000 0.490 80 N N 1.292 119.842 118.700 -0.250 0.000 2.324 80 N HA 0.070 4.807 4.740 -0.004 0.000 0.235 80 N C -0.234 175.378 175.510 0.170 0.000 1.162 80 N CA -0.248 52.813 53.050 0.018 0.000 0.834 80 N CB 0.292 38.774 38.487 -0.008 0.000 1.354 80 N HN 0.439 nan 8.380 nan 0.000 0.471 81 A N 0.310 123.226 122.820 0.160 0.000 2.580 81 A HA 0.495 4.813 4.320 -0.004 0.000 0.244 81 A C 0.593 178.305 177.584 0.215 0.000 1.045 81 A CA 0.940 53.082 52.037 0.174 0.000 0.761 81 A CB -0.669 18.426 19.000 0.160 0.000 0.962 81 A HN 0.470 nan 8.150 nan 0.000 0.512 82 G N 0.833 109.714 108.800 0.135 0.000 2.632 82 G HA2 0.609 4.567 3.960 -0.004 0.000 0.292 82 G HA3 0.609 4.567 3.960 -0.004 0.000 0.292 82 G C -0.834 174.115 174.900 0.081 0.000 1.465 82 G CA -0.115 45.042 45.100 0.095 0.000 0.824 82 G HN 1.518 nan 8.290 nan 0.000 0.509 83 I N -2.596 118.015 120.570 0.068 0.000 3.074 83 I HA 0.956 5.124 4.170 -0.004 0.000 0.310 83 I C -1.095 175.037 176.117 0.025 0.000 1.153 83 I CA -1.155 60.165 61.300 0.033 0.000 0.993 83 I CB 2.847 40.853 38.000 0.010 0.000 1.237 83 I HN 0.599 nan 8.210 nan 0.000 0.443 84 E N 1.796 121.926 120.200 -0.116 0.000 2.321 84 E HA 0.527 4.875 4.350 -0.004 0.000 0.281 84 E C -1.875 174.454 176.600 -0.451 0.000 0.910 84 E CA -0.432 55.772 56.400 -0.326 0.000 0.770 84 E CB 2.165 31.460 29.700 -0.675 0.000 1.225 84 E HN 0.777 nan 8.360 nan 0.000 0.417 85 S N 2.960 118.355 115.700 -0.508 0.000 2.599 85 S HA 0.638 5.106 4.470 -0.004 0.000 0.287 85 S C -1.626 172.592 174.600 -0.636 0.000 1.105 85 S CA -0.452 57.482 58.200 -0.443 0.000 0.899 85 S CB 0.647 63.753 63.200 -0.157 0.000 1.100 85 S HN 0.423 nan 8.310 nan 0.000 0.482 86 Y N 0.733 121.031 120.300 -0.003 0.000 2.457 86 Y HA 0.780 5.328 4.550 -0.004 0.000 0.333 86 Y C 0.938 176.864 175.900 0.044 0.000 1.119 86 Y CA -0.074 58.033 58.100 0.011 0.000 1.143 86 Y CB 2.195 40.657 38.460 0.003 0.000 1.230 86 Y HN 1.049 nan 8.280 nan 0.000 0.469 87 G N 1.620 110.547 108.800 0.211 0.000 2.386 87 G HA2 0.283 4.241 3.960 -0.004 0.000 0.302 87 G HA3 0.283 4.241 3.960 -0.004 0.000 0.302 87 G C -1.979 173.017 174.900 0.160 0.000 1.629 87 G CA -1.350 43.848 45.100 0.164 0.000 0.917 87 G HN 0.462 nan 8.290 nan 0.000 0.676 88 K N 0.809 121.285 120.400 0.127 0.000 2.258 88 K HA 0.436 4.753 4.320 -0.004 0.000 0.264 88 K C 1.679 178.349 176.600 0.116 0.000 1.007 88 K CA -0.348 56.005 56.287 0.111 0.000 0.941 88 K CB 0.955 33.500 32.500 0.075 0.000 0.966 88 K HN 0.445 nan 8.250 nan 0.000 0.480 89 I N 1.966 122.596 120.570 0.099 0.000 2.502 89 I HA -0.249 3.919 4.170 -0.004 0.000 0.258 89 I C 0.822 176.934 176.117 -0.009 0.000 1.172 89 I CA 1.523 62.846 61.300 0.038 0.000 1.430 89 I CB 0.247 38.229 38.000 -0.030 0.000 1.086 89 I HN 0.659 nan 8.210 nan 0.000 0.440 90 E N -0.009 120.199 120.200 0.013 0.000 2.385 90 E HA -0.050 4.298 4.350 -0.004 0.000 0.194 90 E C 2.185 178.798 176.600 0.022 0.000 1.013 90 E CA 1.072 57.473 56.400 0.003 0.000 0.866 90 E CB 0.175 29.877 29.700 0.004 0.000 0.832 90 E HN 0.630 nan 8.360 nan 0.000 0.500 91 S N -0.234 115.494 115.700 0.047 0.000 2.460 91 S HA 0.117 4.585 4.470 -0.004 0.000 0.226 91 S C 1.257 175.900 174.600 0.071 0.000 1.057 91 S CA -0.258 57.975 58.200 0.055 0.000 0.948 91 S CB 0.018 63.256 63.200 0.063 0.000 0.822 91 S HN 0.103 nan 8.310 nan 0.000 0.512 92 M N 3.986 123.648 119.600 0.102 0.000 2.239 92 M HA 0.236 4.714 4.480 -0.004 0.000 0.348 92 M C 0.191 176.558 176.300 0.112 0.000 1.239 92 M CA -0.254 55.124 55.300 0.130 0.000 1.114 92 M CB 0.729 33.456 32.600 0.210 0.000 1.641 92 M HN 0.504 nan 8.290 nan 0.000 0.453 93 S N 5.003 120.763 115.700 0.099 0.000 2.579 93 S HA 0.098 4.566 4.470 -0.004 0.000 0.275 93 S C 0.974 175.641 174.600 0.112 0.000 1.345 93 S CA -0.570 57.678 58.200 0.079 0.000 1.031 93 S CB 0.767 64.007 63.200 0.067 0.000 0.892 93 S HN 0.926 nan 8.310 nan 0.000 0.529 94 M N 2.163 121.805 119.600 0.070 0.000 2.213 94 M HA -0.026 4.452 4.480 -0.004 0.000 0.263 94 M C 2.375 178.761 176.300 0.144 0.000 1.062 94 M CA 1.589 56.938 55.300 0.082 0.000 1.105 94 M CB -1.177 31.431 32.600 0.014 0.000 1.385 94 M HN 0.972 nan 8.290 nan 0.000 0.417 95 G N 0.146 109.008 108.800 0.103 0.000 2.402 95 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.216 95 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.216 95 G C 1.357 176.325 174.900 0.113 0.000 1.162 95 G CA 1.035 46.192 45.100 0.095 0.000 0.777 95 G HN 0.381 nan 8.290 nan 0.000 0.539 96 E N -0.234 120.037 120.200 0.119 0.000 2.106 96 E HA -0.111 4.237 4.350 -0.004 0.000 0.192 96 E C 1.985 178.659 176.600 0.123 0.000 0.984 96 E CA 0.856 57.315 56.400 0.099 0.000 0.806 96 E CB -0.500 29.252 29.700 0.087 0.000 0.750 96 E HN 0.554 nan 8.360 nan 0.000 0.458 97 W N 1.368 122.675 121.300 0.012 0.000 2.355 97 W HA -0.130 4.528 4.660 -0.004 0.000 0.309 97 W C 2.596 179.126 176.519 0.018 0.000 1.206 97 W CA 2.487 59.840 57.345 0.013 0.000 1.284 97 W CB -0.231 29.236 29.460 0.011 0.000 1.145 97 W HN 0.044 nan 8.180 nan 0.000 0.502 98 R N 0.315 121.022 120.500 0.345 0.000 2.096 98 R HA -0.142 4.196 4.340 -0.004 0.000 0.235 98 R C 2.327 178.678 176.300 0.085 0.000 1.127 98 R CA 1.537 57.774 56.100 0.229 0.000 0.968 98 R CB -0.388 30.026 30.300 0.189 0.000 0.861 98 R HN 0.129 nan 8.270 nan 0.000 0.440 99 R N 0.133 120.670 120.500 0.061 0.000 2.096 99 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 99 R C 2.300 178.595 176.300 -0.008 0.000 1.127 99 R CA 1.658 57.776 56.100 0.031 0.000 0.968 99 R CB -0.320 30.000 30.300 0.034 0.000 0.861 99 R HN 0.318 nan 8.270 nan 0.000 0.440 100 I N 0.621 121.148 120.570 -0.073 0.000 2.252 100 I HA -0.270 3.898 4.170 -0.004 0.000 0.245 100 I C 2.058 178.077 176.117 -0.163 0.000 1.102 100 I CA 0.920 62.138 61.300 -0.137 0.000 1.385 100 I CB -0.160 37.701 38.000 -0.233 0.000 1.064 100 I HN 0.103 nan 8.210 nan 0.000 0.414 101 I N 0.465 120.925 120.570 -0.183 0.000 2.315 101 I HA -0.254 3.914 4.170 -0.004 0.000 0.248 101 I C 2.107 178.277 176.117 0.089 0.000 1.117 101 I CA 1.530 62.760 61.300 -0.116 0.000 1.404 101 I CB -1.353 36.628 38.000 -0.032 0.000 1.071 101 I HN 0.246 nan 8.210 nan 0.000 0.419 102 D N 0.908 121.389 120.400 0.134 0.000 2.104 102 D HA -0.124 4.514 4.640 -0.004 0.000 0.194 102 D C 2.446 178.846 176.300 0.166 0.000 0.994 102 D CA 1.112 55.232 54.000 0.200 0.000 0.830 102 D CB -0.173 40.676 40.800 0.082 0.000 0.959 102 D HN 0.131 nan 8.370 nan 0.000 0.452 103 V N 1.344 121.305 119.914 0.078 0.000 2.283 103 V HA -0.184 3.934 4.120 -0.004 0.000 0.243 103 V C 1.917 178.008 176.094 -0.005 0.000 1.039 103 V CA 1.514 63.857 62.300 0.071 0.000 1.016 103 V CB -0.504 31.349 31.823 0.050 0.000 0.650 103 V HN 0.089 nan 8.190 nan 0.000 0.449 104 N N -0.178 118.447 118.700 -0.125 0.000 2.244 104 N HA -0.083 4.655 4.740 -0.004 0.000 0.183 104 N C 1.395 176.563 175.510 -0.570 0.000 1.016 104 N CA 1.219 54.061 53.050 -0.346 0.000 0.866 104 N CB -0.114 38.163 38.487 -0.350 0.000 0.980 104 N HN 0.447 nan 8.380 nan 0.000 0.430 105 L N -1.647 119.362 121.223 -0.356 0.000 2.541 105 L HA 0.353 4.691 4.340 -0.004 0.000 0.187 105 L C 1.418 178.100 176.870 -0.312 0.000 1.098 105 L CA 0.804 55.395 54.840 -0.415 0.000 0.846 105 L CB -0.677 41.110 42.059 -0.453 0.000 1.151 105 L HN -0.148 nan 8.230 nan 0.000 0.492 106 F N 0.832 120.667 119.950 -0.192 0.000 2.216 106 F HA 0.011 4.536 4.527 -0.004 0.000 0.300 106 F C 2.390 178.014 175.800 -0.293 0.000 1.085 106 F CA 1.533 59.351 58.000 -0.304 0.000 1.326 106 F CB -1.042 37.758 39.000 -0.333 0.000 1.027 106 F HN 0.243 nan 8.300 nan 0.000 0.497 107 G N -1.110 107.772 108.800 0.137 0.000 2.418 107 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.217 107 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.217 107 G C 1.413 176.498 174.900 0.309 0.000 1.158 107 G CA 0.699 45.963 45.100 0.274 0.000 0.771 107 G HN 0.263 nan 8.290 nan 0.000 0.545 108 Y N -0.597 119.698 120.300 -0.010 0.000 2.242 108 Y HA -0.027 4.521 4.550 -0.004 0.000 0.291 108 Y C 2.405 178.282 175.900 -0.038 0.000 1.137 108 Y CA 0.136 58.218 58.100 -0.030 0.000 1.181 108 Y CB -1.084 37.337 38.460 -0.065 0.000 0.989 108 Y HN 0.399 nan 8.280 nan 0.000 0.527 109 Y N -0.733 119.540 120.300 -0.044 0.000 2.145 109 Y HA -0.334 4.214 4.550 -0.003 0.000 0.286 109 Y C 2.032 177.897 175.900 -0.059 0.000 1.145 109 Y CA 1.693 59.706 58.100 -0.145 0.000 1.148 109 Y CB -0.744 37.522 38.460 -0.324 0.000 0.981 109 Y HN -0.001 nan 8.280 nan 0.000 0.507 110 Y N 0.289 120.521 120.300 -0.113 0.000 2.114 110 Y HA -0.164 4.383 4.550 -0.004 0.000 0.284 110 Y C 2.776 178.621 175.900 -0.092 0.000 1.143 110 Y CA 0.816 58.812 58.100 -0.173 0.000 1.135 110 Y CB -1.515 37.062 38.460 0.196 0.000 0.980 110 Y HN 0.273 nan 8.280 nan 0.000 0.499 111 A N -0.474 122.455 122.820 0.183 0.000 1.908 111 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 111 A C 2.489 180.060 177.584 -0.021 0.000 1.181 111 A CA 2.205 54.307 52.037 0.108 0.000 0.627 111 A CB -1.067 17.962 19.000 0.048 0.000 0.818 111 A HN 0.422 nan 8.150 nan 0.000 0.445 112 S N -0.568 115.067 115.700 -0.108 0.000 2.355 112 S HA -0.155 4.312 4.470 -0.004 0.000 0.222 112 S C 2.002 176.440 174.600 -0.270 0.000 1.031 112 S CA 1.562 59.659 58.200 -0.171 0.000 0.993 112 S CB -0.270 62.844 63.200 -0.144 0.000 0.859 112 S HN 0.700 nan 8.310 nan 0.000 0.453 113 K N 0.447 120.581 120.400 -0.444 0.000 2.103 113 K HA -0.089 4.229 4.320 -0.004 0.000 0.207 113 K C 1.460 177.691 176.600 -0.616 0.000 1.048 113 K CA 1.463 57.367 56.287 -0.639 0.000 0.930 113 K CB -0.235 31.633 32.500 -1.053 0.000 0.716 113 K HN 0.388 nan 8.250 nan 0.000 0.444 114 F N -0.276 119.601 119.950 -0.122 0.000 2.569 114 F HA 0.136 4.661 4.527 -0.003 0.000 0.295 114 F C 2.221 177.997 175.800 -0.040 0.000 1.115 114 F CA 0.254 58.205 58.000 -0.082 0.000 1.450 114 F CB 0.164 39.149 39.000 -0.024 0.000 1.107 114 F HN 0.104 nan 8.300 nan 0.000 0.563 115 A N 0.371 123.235 122.820 0.074 0.000 1.935 115 A HA 0.016 4.334 4.320 -0.004 0.000 0.214 115 A C 2.080 179.649 177.584 -0.025 0.000 1.178 115 A CA 0.643 52.735 52.037 0.091 0.000 0.640 115 A CB -0.769 18.244 19.000 0.023 0.000 0.825 115 A HN 0.315 nan 8.150 nan 0.000 0.447 116 I N 0.340 120.807 120.570 -0.172 0.000 2.145 116 I HA -0.234 3.934 4.170 -0.004 0.000 0.244 116 I C -0.593 175.368 176.117 -0.259 0.000 1.075 116 I CA 1.775 62.904 61.300 -0.285 0.000 1.332 116 I CB -1.084 36.613 38.000 -0.505 0.000 1.033 116 I HN 0.213 nan 8.210 nan 0.000 0.410 117 P HA -0.193 nan 4.420 nan 0.000 0.216 117 P C 1.309 178.402 177.300 -0.346 0.000 1.150 117 P CA 1.714 64.609 63.100 -0.342 0.000 0.843 117 P CB -0.102 31.318 31.700 -0.468 0.000 0.787 118 Y N -1.831 118.322 120.300 -0.246 0.000 2.243 118 Y HA -0.054 4.494 4.550 -0.003 0.000 0.293 118 Y C 2.527 178.363 175.900 -0.106 0.000 1.124 118 Y CA 0.619 58.518 58.100 -0.336 0.000 1.159 118 Y CB -0.747 37.480 38.460 -0.389 0.000 1.008 118 Y HN -0.179 nan 8.280 nan 0.000 0.527 119 M N 0.276 119.920 119.600 0.073 0.000 2.149 119 M HA -0.193 4.285 4.480 -0.004 0.000 0.261 119 M C 2.092 178.399 176.300 0.011 0.000 1.064 119 M CA 1.729 57.048 55.300 0.033 0.000 1.102 119 M CB -0.572 32.004 32.600 -0.040 0.000 1.369 119 M HN 0.410 nan 8.290 nan 0.000 0.408 120 I N -2.047 118.506 120.570 -0.029 0.000 3.083 120 I HA -0.148 4.020 4.170 -0.004 0.000 0.273 120 I C 1.598 177.731 176.117 0.026 0.000 1.297 120 I CA 1.063 62.358 61.300 -0.008 0.000 1.452 120 I CB -0.500 37.491 38.000 -0.016 0.000 1.078 120 I HN 0.197 nan 8.210 nan 0.000 0.484 121 R N 0.694 121.227 120.500 0.054 0.000 2.317 121 R HA 0.278 4.615 4.340 -0.004 0.000 0.208 121 R C 0.418 176.787 176.300 0.115 0.000 0.914 121 R CA -0.071 56.086 56.100 0.096 0.000 1.060 121 R CB 0.232 30.623 30.300 0.152 0.000 1.015 121 R HN 0.300 nan 8.270 nan 0.000 0.498 122 S N 0.062 115.819 115.700 0.094 0.000 2.704 122 S HA 0.422 4.890 4.470 -0.004 0.000 0.305 122 S C -0.239 174.388 174.600 0.045 0.000 1.107 122 S CA -0.811 57.433 58.200 0.074 0.000 0.993 122 S CB 1.597 64.840 63.200 0.072 0.000 1.110 122 S HN 0.035 nan 8.310 nan 0.000 0.534 123 R N 2.339 122.860 120.500 0.035 0.000 2.298 123 R HA 0.177 4.515 4.340 -0.004 0.000 0.310 123 R C -0.752 175.559 176.300 0.018 0.000 1.068 123 R CA -0.056 56.060 56.100 0.027 0.000 0.957 123 R CB -0.202 30.113 30.300 0.026 0.000 1.003 123 R HN 0.673 nan 8.270 nan 0.000 0.454 124 D N 2.063 122.473 120.400 0.015 0.000 2.802 124 D HA -0.134 4.504 4.640 -0.004 0.000 0.229 124 D C -1.993 174.302 176.300 -0.008 0.000 1.203 124 D CA 0.556 54.560 54.000 0.006 0.000 0.712 124 D CB -0.545 40.259 40.800 0.006 0.000 0.973 124 D HN 0.391 nan 8.370 nan 0.000 0.407 125 P HA 0.209 nan 4.420 nan 0.000 0.274 125 P C -0.297 176.974 177.300 -0.048 0.000 1.237 125 P CA -0.191 62.891 63.100 -0.031 0.000 0.793 125 P CB 1.494 33.175 31.700 -0.030 0.000 0.977 126 S N 0.972 116.631 115.700 -0.068 0.000 2.546 126 S HA 0.603 5.071 4.470 -0.004 0.000 0.272 126 S C -0.979 173.562 174.600 -0.099 0.000 1.140 126 S CA -0.745 57.407 58.200 -0.079 0.000 0.920 126 S CB 0.436 63.588 63.200 -0.080 0.000 1.083 126 S HN 0.266 nan 8.310 nan 0.000 0.476 127 I N 3.707 124.218 120.570 -0.098 0.000 2.433 127 I HA 0.555 4.723 4.170 -0.004 0.000 0.292 127 I C -0.927 175.129 176.117 -0.102 0.000 1.001 127 I CA -0.933 60.298 61.300 -0.116 0.000 1.119 127 I CB 2.084 40.012 38.000 -0.120 0.000 1.289 127 I HN 0.320 nan 8.210 nan 0.000 0.438 128 V N 5.544 125.390 119.914 -0.113 0.000 2.444 128 V HA 0.401 4.519 4.120 -0.004 0.000 0.294 128 V C -0.508 175.509 176.094 -0.128 0.000 1.022 128 V CA -0.798 61.449 62.300 -0.088 0.000 0.850 128 V CB 1.701 33.497 31.823 -0.045 0.000 0.992 128 V HN 0.624 nan 8.190 nan 0.000 0.426 129 N N 4.455 123.097 118.700 -0.097 0.000 2.400 129 N HA 0.499 5.237 4.740 -0.004 0.000 0.288 129 N C -0.726 174.792 175.510 0.014 0.000 1.024 129 N CA -0.601 52.389 53.050 -0.100 0.000 0.894 129 N CB 2.122 40.627 38.487 0.031 0.000 1.173 129 N HN 0.415 nan 8.380 nan 0.000 0.487 130 I N 1.238 121.847 120.570 0.065 0.000 2.322 130 I HA 0.123 4.290 4.170 -0.004 0.000 0.292 130 I C 1.390 177.586 176.117 0.131 0.000 1.060 130 I CA 0.216 61.568 61.300 0.088 0.000 1.309 130 I CB 0.238 38.287 38.000 0.082 0.000 1.415 130 I HN 0.443 nan 8.210 nan 0.000 0.492 131 S N 4.814 120.510 115.700 -0.006 0.000 3.757 131 S HA 0.554 5.021 4.470 -0.004 0.000 0.190 131 S C 0.332 174.858 174.600 -0.123 0.000 0.948 131 S CA 0.069 58.209 58.200 -0.100 0.000 1.592 131 S CB 0.908 64.015 63.200 -0.154 0.000 0.656 131 S HN 0.714 nan 8.310 nan 0.000 0.640 132 S N -1.590 114.005 115.700 -0.176 0.000 2.611 132 S HA 0.290 4.757 4.470 -0.004 0.000 0.270 132 S C 0.057 174.559 174.600 -0.163 0.000 1.131 132 S CA 0.041 58.174 58.200 -0.112 0.000 0.826 132 S CB 0.818 64.007 63.200 -0.020 0.000 1.095 132 S HN 0.713 nan 8.310 nan 0.000 0.461 133 V N 2.857 122.729 119.914 -0.071 0.000 2.867 133 V HA -0.037 4.081 4.120 -0.004 0.000 0.260 133 V C 1.766 177.914 176.094 0.089 0.000 1.099 133 V CA 2.197 64.525 62.300 0.047 0.000 1.122 133 V CB -0.576 31.317 31.823 0.116 0.000 0.708 133 V HN 0.827 nan 8.190 nan 0.000 0.490 134 Q N -0.338 119.488 119.800 0.044 0.000 2.515 134 Q HA 0.118 4.456 4.340 -0.004 0.000 0.214 134 Q C 1.928 177.909 176.000 -0.031 0.000 0.971 134 Q CA 0.664 56.509 55.803 0.070 0.000 0.952 134 Q CB -0.076 28.755 28.738 0.155 0.000 0.999 134 Q HN 0.737 nan 8.270 nan 0.000 0.524 135 A N -0.389 122.325 122.820 -0.177 0.000 2.169 135 A HA 0.032 4.350 4.320 -0.004 0.000 0.212 135 A C 1.777 179.105 177.584 -0.427 0.000 1.153 135 A CA 0.735 52.443 52.037 -0.548 0.000 0.756 135 A CB 0.389 19.189 19.000 -0.333 0.000 0.813 135 A HN 0.163 nan 8.150 nan 0.000 0.471 136 S N -1.074 114.605 115.700 -0.035 0.000 3.334 136 S HA 0.325 4.793 4.470 -0.004 0.000 0.224 136 S C 0.457 175.112 174.600 0.091 0.000 0.959 136 S CA 0.340 58.574 58.200 0.056 0.000 0.815 136 S CB -0.134 63.111 63.200 0.074 0.000 0.861 136 S HN 0.558 nan 8.310 nan 0.000 0.596 137 I N 2.208 122.830 120.570 0.087 0.000 2.359 137 I HA 0.675 4.843 4.170 -0.004 0.000 0.294 137 I C -0.522 175.645 176.117 0.083 0.000 0.987 137 I CA -0.983 60.358 61.300 0.069 0.000 1.225 137 I CB 1.027 39.045 38.000 0.031 0.000 1.366 137 I HN 0.317 nan 8.210 nan 0.000 0.466 138 I N 2.488 123.110 120.570 0.087 0.000 3.023 138 I HA 0.791 4.958 4.170 -0.004 0.000 0.312 138 I C 0.168 176.325 176.117 0.066 0.000 1.056 138 I CA -0.471 60.888 61.300 0.098 0.000 1.033 138 I CB 2.333 40.410 38.000 0.128 0.000 1.233 138 I HN 0.749 nan 8.210 nan 0.000 0.462 139 T N 0.065 114.664 114.554 0.075 0.000 2.944 139 T HA 0.439 4.787 4.350 -0.004 0.000 0.284 139 T C -0.298 174.446 174.700 0.074 0.000 1.010 139 T CA -0.855 61.276 62.100 0.051 0.000 1.025 139 T CB 1.654 70.535 68.868 0.023 0.000 1.079 139 T HN 0.775 nan 8.240 nan 0.000 0.516 140 K N 0.495 120.933 120.400 0.062 0.000 2.126 140 K HA 0.227 4.545 4.320 -0.004 0.000 0.257 140 K C 0.034 176.698 176.600 0.105 0.000 1.007 140 K CA -0.446 55.885 56.287 0.073 0.000 0.928 140 K CB 0.201 32.733 32.500 0.054 0.000 1.013 140 K HN 0.751 nan 8.250 nan 0.000 0.473 141 N N 0.092 118.862 118.700 0.117 0.000 2.735 141 N HA -0.222 4.516 4.740 -0.004 0.000 0.248 141 N C -1.013 174.623 175.510 0.209 0.000 1.083 141 N CA 1.149 54.292 53.050 0.155 0.000 0.703 141 N CB -1.332 37.245 38.487 0.149 0.000 1.005 141 N HN 0.576 nan 8.380 nan 0.000 0.550 142 A N -1.274 121.650 122.820 0.173 0.000 2.663 142 A HA 0.404 4.722 4.320 -0.004 0.000 0.273 142 A C 1.399 179.062 177.584 0.133 0.000 0.932 142 A CA 0.591 52.717 52.037 0.148 0.000 1.055 142 A CB 0.408 19.508 19.000 0.167 0.000 1.206 142 A HN 0.201 nan 8.150 nan 0.000 0.485 143 S N 0.915 116.713 115.700 0.164 0.000 2.377 143 S HA -0.252 4.216 4.470 -0.004 0.000 0.224 143 S C 2.251 176.901 174.600 0.083 0.000 1.042 143 S CA 2.564 60.905 58.200 0.234 0.000 1.086 143 S CB -0.311 63.168 63.200 0.465 0.000 0.995 143 S HN 1.249 nan 8.310 nan 0.000 0.428 144 A N -0.264 122.418 122.820 -0.230 0.000 1.902 144 A HA -0.062 4.256 4.320 -0.004 0.000 0.217 144 A C 2.086 179.383 177.584 -0.479 0.000 1.181 144 A CA 1.848 53.310 52.037 -0.957 0.000 0.623 144 A CB -1.261 16.952 19.000 -1.311 0.000 0.818 144 A HN 0.790 nan 8.150 nan 0.000 0.443 145 Y N 0.526 120.622 120.300 -0.339 0.000 2.114 145 Y HA -0.190 4.358 4.550 -0.003 0.000 0.284 145 Y C 2.426 178.233 175.900 -0.154 0.000 1.143 145 Y CA 2.040 59.995 58.100 -0.243 0.000 1.135 145 Y CB -0.403 37.937 38.460 -0.200 0.000 0.980 145 Y HN 0.064 nan 8.280 nan 0.000 0.499 146 V N -0.454 119.464 119.914 0.007 0.000 2.343 146 V HA -0.347 3.771 4.120 -0.004 0.000 0.247 146 V C 2.278 178.359 176.094 -0.021 0.000 1.051 146 V CA 2.467 64.784 62.300 0.029 0.000 1.036 146 V CB -1.120 30.766 31.823 0.105 0.000 0.654 146 V HN 0.495 nan 8.190 nan 0.000 0.451 147 T N 0.336 114.826 114.554 -0.106 0.000 2.684 147 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 147 T C 2.124 176.724 174.700 -0.167 0.000 1.036 147 T CA 1.994 64.024 62.100 -0.117 0.000 1.148 147 T CB -0.386 68.435 68.868 -0.078 0.000 0.863 147 T HN 0.739 nan 8.240 nan 0.000 0.436 148 S N 1.402 116.919 115.700 -0.304 0.000 2.382 148 S HA -0.084 4.384 4.470 -0.004 0.000 0.228 148 S C 1.967 176.356 174.600 -0.352 0.000 1.027 148 S CA 0.716 58.704 58.200 -0.353 0.000 0.991 148 S CB -0.240 62.701 63.200 -0.431 0.000 0.823 148 S HN 0.219 nan 8.310 nan 0.000 0.469 149 K N 0.765 120.939 120.400 -0.377 0.000 2.155 149 K HA 0.047 4.365 4.320 -0.004 0.000 0.203 149 K C 1.953 178.430 176.600 -0.206 0.000 1.052 149 K CA 1.284 57.361 56.287 -0.350 0.000 0.948 149 K CB -0.721 31.518 32.500 -0.434 0.000 0.728 149 K HN 0.585 nan 8.250 nan 0.000 0.448 150 H N 0.661 119.617 119.070 -0.190 0.000 2.357 150 H HA 0.020 4.573 4.556 -0.004 0.000 0.301 150 H C 1.919 177.171 175.328 -0.128 0.000 1.082 150 H CA 1.661 57.638 56.048 -0.117 0.000 1.342 150 H CB -0.126 29.589 29.762 -0.079 0.000 1.389 150 H HN 0.232 nan 8.280 nan 0.000 0.511 151 A N 0.264 123.058 122.820 -0.042 0.000 1.908 151 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 151 A C 2.572 180.070 177.584 -0.143 0.000 1.181 151 A CA 1.758 53.727 52.037 -0.115 0.000 0.627 151 A CB -0.951 17.937 19.000 -0.188 0.000 0.818 151 A HN 0.262 nan 8.150 nan 0.000 0.445 152 V N 0.609 120.412 119.914 -0.185 0.000 2.392 152 V HA -0.264 3.854 4.120 -0.004 0.000 0.249 152 V C 2.409 178.461 176.094 -0.071 0.000 1.059 152 V CA 1.756 63.968 62.300 -0.147 0.000 1.051 152 V CB -0.656 31.044 31.823 -0.206 0.000 0.658 152 V HN 0.529 nan 8.190 nan 0.000 0.455 153 I N 0.928 121.446 120.570 -0.086 0.000 2.226 153 I HA -0.138 4.030 4.170 -0.004 0.000 0.245 153 I C 2.623 178.717 176.117 -0.039 0.000 1.100 153 I CA 1.954 63.218 61.300 -0.061 0.000 1.374 153 I CB -1.895 36.059 38.000 -0.077 0.000 1.057 153 I HN 0.384 nan 8.210 nan 0.000 0.413 154 G N 0.987 109.761 108.800 -0.043 0.000 2.418 154 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 154 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 154 G C 1.763 176.641 174.900 -0.036 0.000 1.158 154 G CA 0.576 45.654 45.100 -0.037 0.000 0.771 154 G HN 0.327 nan 8.290 nan 0.000 0.545 155 L N 0.948 122.144 121.223 -0.045 0.000 2.046 155 L HA -0.001 4.337 4.340 -0.004 0.000 0.208 155 L C 2.887 179.760 176.870 0.004 0.000 1.077 155 L CA 2.502 57.328 54.840 -0.022 0.000 0.747 155 L CB -0.892 41.153 42.059 -0.023 0.000 0.896 155 L HN 0.175 nan 8.230 nan 0.000 0.432 156 T N -0.333 114.222 114.554 0.001 0.000 2.708 156 T HA -0.203 4.145 4.350 -0.004 0.000 0.266 156 T C 1.877 176.576 174.700 -0.002 0.000 1.037 156 T CA 1.847 63.948 62.100 0.002 0.000 1.146 156 T CB -0.161 68.704 68.868 -0.005 0.000 0.865 156 T HN 0.356 nan 8.240 nan 0.000 0.435 157 K N 0.923 121.317 120.400 -0.010 0.000 2.057 157 K HA -0.037 4.281 4.320 -0.004 0.000 0.207 157 K C 2.799 179.395 176.600 -0.007 0.000 1.049 157 K CA 1.361 57.641 56.287 -0.013 0.000 0.931 157 K CB -0.198 32.292 32.500 -0.017 0.000 0.714 157 K HN 0.155 nan 8.250 nan 0.000 0.440 158 S N 1.352 117.051 115.700 -0.001 0.000 2.356 158 S HA -0.102 4.366 4.470 -0.004 0.000 0.223 158 S C 2.007 176.631 174.600 0.041 0.000 1.032 158 S CA 1.107 59.311 58.200 0.006 0.000 1.005 158 S CB -0.229 62.975 63.200 0.006 0.000 0.867 158 S HN 0.201 nan 8.310 nan 0.000 0.449 159 I N 1.666 122.280 120.570 0.072 0.000 2.226 159 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 159 I C 2.715 178.923 176.117 0.152 0.000 1.100 159 I CA 1.102 62.497 61.300 0.158 0.000 1.374 159 I CB -0.552 37.497 38.000 0.081 0.000 1.057 159 I HN 0.267 nan 8.210 nan 0.000 0.413 160 A N 0.744 123.598 122.820 0.057 0.000 1.883 160 A HA -0.237 4.081 4.320 -0.004 0.000 0.217 160 A C 2.253 179.842 177.584 0.008 0.000 1.186 160 A CA 1.711 53.763 52.037 0.025 0.000 0.624 160 A CB -0.849 18.142 19.000 -0.015 0.000 0.822 160 A HN 0.385 nan 8.150 nan 0.000 0.444 161 L N -0.211 121.003 121.223 -0.015 0.000 2.093 161 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 161 L C 1.429 178.246 176.870 -0.087 0.000 1.085 161 L CA 2.337 57.149 54.840 -0.047 0.000 0.755 161 L CB -0.593 41.438 42.059 -0.048 0.000 0.904 161 L HN 0.301 nan 8.230 nan 0.000 0.435 162 D N -1.496 118.835 120.400 -0.116 0.000 2.183 162 D HA -0.148 4.490 4.640 -0.004 0.000 0.203 162 D C 1.255 177.194 176.300 -0.602 0.000 0.969 162 D CA 1.444 55.240 54.000 -0.341 0.000 0.842 162 D CB -0.005 40.563 40.800 -0.386 0.000 0.957 162 D HN 0.476 nan 8.370 nan 0.000 0.484 163 Y N -0.076 120.201 120.300 -0.037 0.000 2.481 163 Y HA 0.462 5.010 4.550 -0.002 0.000 0.247 163 Y C 0.788 176.667 175.900 -0.034 0.000 1.151 163 Y CA -0.537 57.541 58.100 -0.036 0.000 1.238 163 Y CB 0.240 38.675 38.460 -0.042 0.000 1.179 163 Y HN -0.190 nan 8.280 nan 0.000 0.524 164 A N 2.061 124.900 122.820 0.032 0.000 2.445 164 A HA 0.232 4.550 4.320 -0.004 0.000 0.242 164 A C -1.112 176.475 177.584 0.004 0.000 1.075 164 A CA -0.826 51.218 52.037 0.012 0.000 0.777 164 A CB -0.059 18.926 19.000 -0.024 0.000 1.013 164 A HN 0.210 nan 8.150 nan 0.000 0.493 165 P HA 0.102 nan 4.420 nan 0.000 0.261 165 P C 1.054 178.375 177.300 0.035 0.000 1.268 165 P CA 0.233 63.348 63.100 0.025 0.000 0.833 165 P CB 0.170 31.892 31.700 0.037 0.000 1.231 166 L N -0.635 120.615 121.223 0.046 0.000 1.994 166 L HA -0.004 4.334 4.340 -0.004 0.000 0.208 166 L C 1.555 178.448 176.870 0.038 0.000 1.071 166 L CA 1.172 56.041 54.840 0.048 0.000 0.745 166 L CB -0.533 41.565 42.059 0.065 0.000 0.892 166 L HN 0.048 nan 8.230 nan 0.000 0.431 167 L N -0.600 120.654 121.223 0.052 0.000 2.362 167 L HA 0.463 4.801 4.340 -0.004 0.000 0.271 167 L C -0.497 176.381 176.870 0.015 0.000 1.002 167 L CA -0.537 54.315 54.840 0.019 0.000 0.818 167 L CB 1.721 43.777 42.059 -0.004 0.000 1.298 167 L HN -0.006 nan 8.230 nan 0.000 0.420 168 R N 3.080 123.568 120.500 -0.020 0.000 2.668 168 R HA 0.646 4.984 4.340 -0.004 0.000 0.279 168 R C -1.490 174.784 176.300 -0.045 0.000 0.976 168 R CA -0.635 55.444 56.100 -0.035 0.000 0.978 168 R CB 1.887 32.152 30.300 -0.058 0.000 1.133 168 R HN 0.661 nan 8.270 nan 0.000 0.484 169 C N 2.459 121.735 119.300 -0.042 0.000 2.607 169 C HA 0.540 4.998 4.460 -0.004 0.000 0.350 169 C C -1.426 173.538 174.990 -0.043 0.000 1.101 169 C CA -0.504 58.488 59.018 -0.045 0.000 1.282 169 C CB 0.469 28.194 27.740 -0.025 0.000 1.825 169 C HN 0.861 nan 8.230 nan 0.000 0.460 170 N N 2.461 121.132 118.700 -0.048 0.000 2.571 170 N HA 0.816 5.554 4.740 -0.004 0.000 0.273 170 N C -1.006 174.483 175.510 -0.034 0.000 1.340 170 N CA -0.374 52.654 53.050 -0.037 0.000 0.789 170 N CB 2.284 40.749 38.487 -0.037 0.000 1.514 170 N HN 0.893 nan 8.380 nan 0.000 0.499 171 A N 0.236 123.039 122.820 -0.028 0.000 2.386 171 A HA 0.761 5.078 4.320 -0.004 0.000 0.308 171 A C -0.926 176.626 177.584 -0.053 0.000 1.128 171 A CA -0.529 51.485 52.037 -0.038 0.000 0.789 171 A CB 1.271 20.244 19.000 -0.045 0.000 1.325 171 A HN 0.297 nan 8.150 nan 0.000 0.437 172 V N -0.108 119.765 119.914 -0.069 0.000 2.495 172 V HA 0.356 4.474 4.120 -0.004 0.000 0.298 172 V C -0.703 175.284 176.094 -0.179 0.000 1.031 172 V CA -0.443 61.802 62.300 -0.092 0.000 0.871 172 V CB 1.425 33.224 31.823 -0.040 0.000 0.988 172 V HN 0.934 nan 8.190 nan 0.000 0.432 173 c N 6.920 125.322 118.600 -0.330 0.000 2.357 173 c HA 0.450 5.018 4.570 -0.004 0.000 0.300 173 c C -2.443 171.460 174.090 -0.312 0.000 1.074 173 c CA -1.331 54.695 56.329 -0.506 0.000 1.566 173 c CB 0.020 41.734 42.510 -1.327 0.000 1.791 173 c HN 0.629 nan 8.230 nan 0.000 0.415 174 P HA 0.437 nan 4.420 nan 0.000 0.281 174 P C -0.103 177.205 177.300 0.015 0.000 1.249 174 P CA 0.151 63.231 63.100 -0.033 0.000 0.810 174 P CB 0.983 32.679 31.700 -0.007 0.000 1.008 175 A N 2.014 124.883 122.820 0.081 0.000 3.204 175 A HA 0.489 4.807 4.320 -0.004 0.000 0.197 175 A C -0.127 177.537 177.584 0.134 0.000 1.915 175 A CA -0.042 52.082 52.037 0.144 0.000 0.878 175 A CB -0.981 18.184 19.000 0.274 0.000 1.868 175 A HN 0.464 nan 8.150 nan 0.000 0.685 176 T N 1.844 116.543 114.554 0.242 0.000 2.817 176 T HA 0.427 4.774 4.350 -0.004 0.000 0.295 176 T C -0.209 174.484 174.700 -0.013 0.000 0.958 176 T CA 0.522 62.655 62.100 0.056 0.000 1.157 176 T CB -0.334 68.567 68.868 0.055 0.000 0.898 176 T HN 0.293 nan 8.240 nan 0.000 0.536 177 I N 2.571 123.141 120.570 -0.001 0.000 2.569 177 I HA 0.256 4.424 4.170 -0.004 0.000 0.296 177 I C 0.277 176.403 176.117 0.016 0.000 1.028 177 I CA -1.207 60.093 61.300 -0.001 0.000 1.082 177 I CB 1.795 39.800 38.000 0.008 0.000 1.264 177 I HN 0.523 nan 8.210 nan 0.000 0.429 178 D N 5.095 125.502 120.400 0.012 0.000 2.357 178 D HA 0.193 4.831 4.640 -0.004 0.000 0.265 178 D C -0.037 176.278 176.300 0.026 0.000 1.334 178 D CA 0.491 54.506 54.000 0.026 0.000 0.984 178 D CB 0.306 41.114 40.800 0.013 0.000 1.077 178 D HN 0.756 nan 8.370 nan 0.000 0.514 179 T N 0.467 115.042 114.554 0.035 0.000 2.812 179 T HA 0.461 4.809 4.350 -0.004 0.000 0.294 179 T C -2.214 172.506 174.700 0.034 0.000 1.159 179 T CA -1.389 60.728 62.100 0.028 0.000 1.008 179 T CB 1.703 70.585 68.868 0.024 0.000 1.289 179 T HN -0.162 nan 8.240 nan 0.000 0.514 180 P HA 0.015 nan 4.420 nan 0.000 0.215 180 P C 1.832 179.154 177.300 0.038 0.000 1.153 180 P CA 0.549 63.663 63.100 0.023 0.000 0.853 180 P CB -0.000 31.701 31.700 0.002 0.000 0.788 181 L N -0.734 120.508 121.223 0.032 0.000 2.012 181 L HA -0.175 4.163 4.340 -0.004 0.000 0.210 181 L C 2.038 178.944 176.870 0.059 0.000 1.073 181 L CA 1.735 56.595 54.840 0.033 0.000 0.748 181 L CB -0.614 41.450 42.059 0.009 0.000 0.891 181 L HN -0.153 nan 8.230 nan 0.000 0.431 182 V N -0.205 119.748 119.914 0.064 0.000 2.453 182 V HA -0.173 3.945 4.120 -0.004 0.000 0.247 182 V C 2.728 178.940 176.094 0.198 0.000 1.048 182 V CA 1.326 63.696 62.300 0.117 0.000 1.049 182 V CB -0.718 31.167 31.823 0.104 0.000 0.672 182 V HN 0.428 nan 8.190 nan 0.000 0.457 183 R N 0.190 120.767 120.500 0.128 0.000 2.096 183 R HA -0.106 4.232 4.340 -0.004 0.000 0.235 183 R C 2.303 178.665 176.300 0.103 0.000 1.127 183 R CA 1.002 57.166 56.100 0.106 0.000 0.968 183 R CB -0.547 29.789 30.300 0.060 0.000 0.861 183 R HN 0.329 nan 8.270 nan 0.000 0.440 184 K N 0.985 121.445 120.400 0.099 0.000 2.025 184 K HA -0.015 4.303 4.320 -0.004 0.000 0.207 184 K C 1.881 178.559 176.600 0.130 0.000 1.049 184 K CA 1.506 57.850 56.287 0.096 0.000 0.933 184 K CB -0.244 32.308 32.500 0.086 0.000 0.714 184 K HN 0.095 nan 8.250 nan 0.000 0.438 185 A N 0.983 123.910 122.820 0.177 0.000 1.908 185 A HA -0.137 4.181 4.320 -0.004 0.000 0.218 185 A C 2.379 180.119 177.584 0.260 0.000 1.181 185 A CA 2.341 54.501 52.037 0.205 0.000 0.627 185 A CB -0.700 18.415 19.000 0.191 0.000 0.818 185 A HN 0.413 nan 8.150 nan 0.000 0.445 186 A N -0.409 122.595 122.820 0.307 0.000 1.873 186 A HA -0.162 4.155 4.320 -0.004 0.000 0.215 186 A C 2.024 179.610 177.584 0.004 0.000 1.186 186 A CA 1.841 53.925 52.037 0.079 0.000 0.616 186 A CB -0.565 18.393 19.000 -0.070 0.000 0.823 186 A HN 0.677 nan 8.150 nan 0.000 0.442 187 E N -0.038 120.181 120.200 0.032 0.000 2.077 187 E HA -0.162 4.185 4.350 -0.004 0.000 0.193 187 E C 1.796 178.405 176.600 0.016 0.000 0.989 187 E CA 1.090 57.497 56.400 0.013 0.000 0.800 187 E CB -0.277 29.438 29.700 0.026 0.000 0.746 187 E HN 0.593 nan 8.360 nan 0.000 0.452 188 L N 0.389 121.634 121.223 0.036 0.000 2.349 188 L HA -0.170 4.168 4.340 -0.004 0.000 0.220 188 L C 2.322 179.191 176.870 -0.002 0.000 1.130 188 L CA 1.136 55.991 54.840 0.025 0.000 0.791 188 L CB -0.179 41.901 42.059 0.035 0.000 0.918 188 L HN 0.271 nan 8.230 nan 0.000 0.444 189 E N -0.975 119.221 120.200 -0.007 0.000 2.244 189 E HA -0.060 4.287 4.350 -0.004 0.000 0.196 189 E C 1.709 178.286 176.600 -0.039 0.000 0.939 189 E CA 0.841 57.227 56.400 -0.023 0.000 0.884 189 E CB 0.604 30.297 29.700 -0.011 0.000 0.850 189 E HN 0.365 nan 8.360 nan 0.000 0.481 190 V N -3.514 116.367 119.914 -0.054 0.000 3.556 190 V HA 0.527 4.645 4.120 -0.004 0.000 0.287 190 V C 0.585 176.655 176.094 -0.041 0.000 1.422 190 V CA 0.350 62.614 62.300 -0.060 0.000 1.038 190 V CB 0.352 32.115 31.823 -0.099 0.000 0.850 190 V HN 0.262 nan 8.190 nan 0.000 0.437 191 G N 1.463 110.247 108.800 -0.027 0.000 2.526 191 G HA2 -0.097 3.861 3.960 -0.004 0.000 0.250 191 G HA3 -0.097 3.861 3.960 -0.004 0.000 0.250 191 G C 0.425 175.316 174.900 -0.015 0.000 1.289 191 G CA 0.340 45.431 45.100 -0.016 0.000 0.947 191 G HN 1.373 nan 8.290 nan 0.000 0.517 192 S N -0.806 114.888 115.700 -0.009 0.000 2.548 192 S HA 0.217 4.685 4.470 -0.004 0.000 0.215 192 S C 0.636 175.228 174.600 -0.012 0.000 0.976 192 S CA 1.196 59.392 58.200 -0.007 0.000 0.908 192 S CB 0.287 63.487 63.200 0.000 0.000 0.781 192 S HN 0.888 nan 8.310 nan 0.000 0.519 193 D N 4.404 124.793 120.400 -0.018 0.000 2.402 193 D HA 0.083 4.721 4.640 -0.004 0.000 0.268 193 D C -1.066 175.218 176.300 -0.027 0.000 1.294 193 D CA -1.664 52.323 54.000 -0.021 0.000 0.945 193 D CB 1.251 42.037 40.800 -0.024 0.000 1.112 193 D HN 0.137 nan 8.370 nan 0.000 0.517 194 P HA -0.218 nan 4.420 nan 0.000 0.218 194 P C 1.660 178.941 177.300 -0.032 0.000 1.146 194 P CA 0.945 64.031 63.100 -0.024 0.000 0.813 194 P CB 0.140 31.831 31.700 -0.015 0.000 0.778 195 M N -0.489 119.093 119.600 -0.030 0.000 2.156 195 M HA -0.076 4.402 4.480 -0.004 0.000 0.264 195 M C 2.273 178.544 176.300 -0.048 0.000 1.067 195 M CA 1.575 56.855 55.300 -0.033 0.000 1.131 195 M CB -0.094 32.490 32.600 -0.026 0.000 1.368 195 M HN -0.204 nan 8.290 nan 0.000 0.416 196 R N 0.028 120.497 120.500 -0.052 0.000 2.153 196 R HA 0.055 4.393 4.340 -0.004 0.000 0.218 196 R C 2.047 178.285 176.300 -0.104 0.000 1.072 196 R CA 1.090 57.148 56.100 -0.071 0.000 0.990 196 R CB -0.241 30.023 30.300 -0.061 0.000 0.889 196 R HN 0.440 nan 8.270 nan 0.000 0.452 197 I N 0.814 121.330 120.570 -0.090 0.000 2.315 197 I HA -0.211 3.957 4.170 -0.004 0.000 0.248 197 I C 2.696 178.734 176.117 -0.132 0.000 1.117 197 I CA 1.018 62.251 61.300 -0.112 0.000 1.404 197 I CB -0.186 37.776 38.000 -0.064 0.000 1.071 197 I HN 0.179 nan 8.210 nan 0.000 0.419 198 E N 1.657 121.801 120.200 -0.094 0.000 2.150 198 E HA -0.261 4.087 4.350 -0.004 0.000 0.193 198 E C 2.071 178.601 176.600 -0.116 0.000 0.985 198 E CA 1.232 57.579 56.400 -0.088 0.000 0.814 198 E CB 0.061 29.728 29.700 -0.055 0.000 0.752 198 E HN 0.391 nan 8.360 nan 0.000 0.466 199 K N 0.568 120.898 120.400 -0.116 0.000 2.097 199 K HA -0.179 4.139 4.320 -0.004 0.000 0.205 199 K C 2.196 178.676 176.600 -0.201 0.000 1.050 199 K CA 1.431 57.648 56.287 -0.116 0.000 0.938 199 K CB 0.008 32.453 32.500 -0.091 0.000 0.718 199 K HN -0.169 nan 8.250 nan 0.000 0.442 200 K N 1.252 121.472 120.400 -0.301 0.000 2.025 200 K HA -0.027 4.291 4.320 -0.004 0.000 0.207 200 K C 1.800 177.948 176.600 -0.754 0.000 1.049 200 K CA 1.389 57.340 56.287 -0.560 0.000 0.933 200 K CB -0.225 31.895 32.500 -0.634 0.000 0.714 200 K HN 0.194 nan 8.250 nan 0.000 0.438 201 I N 0.114 120.391 120.570 -0.487 0.000 2.286 201 I HA -0.249 3.919 4.170 -0.004 0.000 0.248 201 I C 2.306 178.337 176.117 -0.144 0.000 1.115 201 I CA 1.254 62.412 61.300 -0.237 0.000 1.392 201 I CB -0.333 37.622 38.000 -0.075 0.000 1.065 201 I HN 0.229 nan 8.210 nan 0.000 0.418 202 S N 0.287 115.876 115.700 -0.186 0.000 2.382 202 S HA -0.252 4.215 4.470 -0.004 0.000 0.228 202 S C 2.008 176.470 174.600 -0.231 0.000 1.027 202 S CA 1.704 59.765 58.200 -0.233 0.000 0.991 202 S CB -0.215 62.904 63.200 -0.135 0.000 0.823 202 S HN 0.472 nan 8.310 nan 0.000 0.469 203 E N -0.560 119.572 120.200 -0.113 0.000 2.051 203 E HA -0.170 4.177 4.350 -0.004 0.000 0.192 203 E C 1.740 178.428 176.600 0.146 0.000 0.991 203 E CA 1.456 57.865 56.400 0.016 0.000 0.799 203 E CB -0.246 29.385 29.700 -0.116 0.000 0.748 203 E HN 0.653 nan 8.360 nan 0.000 0.449 204 W N 0.398 121.718 121.300 0.033 0.000 2.358 204 W HA 0.002 4.660 4.660 -0.003 0.000 0.303 204 W C 2.407 179.016 176.519 0.150 0.000 1.208 204 W CA 1.190 58.591 57.345 0.094 0.000 1.274 204 W CB -1.338 28.168 29.460 0.077 0.000 1.138 204 W HN 0.271 nan 8.180 nan 0.000 0.515 205 G N -0.642 108.265 108.800 0.178 0.000 2.422 205 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.218 205 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.218 205 G C 1.294 176.238 174.900 0.074 0.000 1.146 205 G CA 1.140 46.230 45.100 -0.016 0.000 0.769 205 G HN 0.276 nan 8.290 nan 0.000 0.547 206 H N 0.521 119.692 119.070 0.168 0.000 2.546 206 H HA 0.075 4.629 4.556 -0.004 0.000 0.277 206 H C 2.178 177.597 175.328 0.152 0.000 1.004 206 H CA 0.886 57.011 56.048 0.129 0.000 1.231 206 H CB 0.287 30.097 29.762 0.080 0.000 1.382 206 H HN 0.371 nan 8.280 nan 0.000 0.580 207 E N 0.600 120.987 120.200 0.312 0.000 2.299 207 E HA -0.038 4.310 4.350 -0.004 0.000 0.193 207 E C 0.038 176.712 176.600 0.125 0.000 0.998 207 E CA 0.265 56.783 56.400 0.196 0.000 0.851 207 E CB 0.016 29.817 29.700 0.168 0.000 0.795 207 E HN 0.560 nan 8.360 nan 0.000 0.492 208 H N 0.301 119.429 119.070 0.098 0.000 2.548 208 H HA 0.096 4.649 4.556 -0.004 0.000 0.331 208 H C -1.529 173.842 175.328 0.072 0.000 1.093 208 H CA -1.874 54.217 56.048 0.072 0.000 1.367 208 H CB 0.785 30.584 29.762 0.060 0.000 1.455 208 H HN -0.171 nan 8.280 nan 0.000 0.519 209 P HA -0.191 nan 4.420 nan 0.000 0.216 209 P C 1.250 178.618 177.300 0.114 0.000 1.150 209 P CA 1.288 64.453 63.100 0.108 0.000 0.843 209 P CB 0.242 31.985 31.700 0.072 0.000 0.787 210 M N -1.571 118.106 119.600 0.127 0.000 2.632 210 M HA -0.050 4.428 4.480 -0.004 0.000 0.256 210 M C 0.478 176.829 176.300 0.085 0.000 1.080 210 M CA 1.192 56.545 55.300 0.088 0.000 1.084 210 M CB -1.211 31.430 32.600 0.068 0.000 1.439 210 M HN 0.041 nan 8.290 nan 0.000 0.509 211 Q N 0.265 120.142 119.800 0.128 0.000 2.489 211 Q HA -0.204 4.134 4.340 -0.004 0.000 0.259 211 Q C -0.140 175.878 176.000 0.030 0.000 0.934 211 Q CA 1.167 57.060 55.803 0.149 0.000 1.131 211 Q CB -1.840 27.003 28.738 0.175 0.000 1.472 211 Q HN 0.825 nan 8.270 nan 0.000 0.560 212 R N -1.402 119.076 120.500 -0.036 0.000 2.712 212 R HA 0.738 5.075 4.340 -0.004 0.000 0.272 212 R C 0.011 176.175 176.300 -0.228 0.000 1.032 212 R CA -0.798 55.229 56.100 -0.122 0.000 0.874 212 R CB 0.885 31.141 30.300 -0.074 0.000 1.256 212 R HN 0.083 nan 8.270 nan 0.000 0.468 213 I N -0.638 119.796 120.570 -0.227 0.000 2.970 213 I HA 0.655 4.822 4.170 -0.004 0.000 0.310 213 I C 0.494 176.505 176.117 -0.176 0.000 1.010 213 I CA -0.696 60.416 61.300 -0.313 0.000 1.228 213 I CB 1.083 38.994 38.000 -0.148 0.000 1.433 213 I HN 0.723 nan 8.210 nan 0.000 0.573 214 G N 2.142 110.856 108.800 -0.143 0.000 2.562 214 G HA2 0.392 4.350 3.960 -0.004 0.000 0.275 214 G HA3 0.392 4.350 3.960 -0.004 0.000 0.275 214 G C -0.732 174.148 174.900 -0.034 0.000 1.196 214 G CA -0.861 44.201 45.100 -0.063 0.000 0.908 214 G HN 0.716 nan 8.290 nan 0.000 0.524 215 K N 1.097 121.486 120.400 -0.018 0.000 2.156 215 K HA 0.269 4.587 4.320 -0.004 0.000 0.254 215 K C -1.808 174.792 176.600 -0.001 0.000 0.950 215 K CA -1.673 54.610 56.287 -0.008 0.000 0.849 215 K CB 2.654 35.150 32.500 -0.007 0.000 1.100 215 K HN 0.069 nan 8.250 nan 0.000 0.434 216 P HA -0.219 nan 4.420 nan 0.000 0.216 216 P C 0.565 177.869 177.300 0.006 0.000 1.150 216 P CA 1.449 64.554 63.100 0.008 0.000 0.843 216 P CB 0.286 31.994 31.700 0.012 0.000 0.787 217 Q N -0.395 119.408 119.800 0.005 0.000 2.226 217 Q HA -0.157 4.181 4.340 -0.004 0.000 0.204 217 Q C 1.914 177.915 176.000 0.001 0.000 0.975 217 Q CA 1.279 57.083 55.803 0.001 0.000 0.866 217 Q CB -0.803 27.937 28.738 0.002 0.000 0.915 217 Q HN 0.455 nan 8.270 nan 0.000 0.440 218 E N -0.252 119.949 120.200 0.002 0.000 2.152 218 E HA -0.097 4.251 4.350 -0.004 0.000 0.192 218 E C 1.821 178.426 176.600 0.007 0.000 0.983 218 E CA 1.049 57.451 56.400 0.004 0.000 0.818 218 E CB 0.109 29.810 29.700 0.002 0.000 0.758 218 E HN 0.154 nan 8.360 nan 0.000 0.467 219 V N 1.368 121.286 119.914 0.006 0.000 2.379 219 V HA -0.196 3.922 4.120 -0.004 0.000 0.245 219 V C 2.336 178.434 176.094 0.006 0.000 1.044 219 V CA 1.647 63.951 62.300 0.008 0.000 1.036 219 V CB -0.567 31.261 31.823 0.008 0.000 0.664 219 V HN 0.285 nan 8.190 nan 0.000 0.453 220 A N -0.220 122.599 122.820 -0.001 0.000 1.940 220 A HA -0.222 4.096 4.320 -0.004 0.000 0.219 220 A C 2.480 180.040 177.584 -0.041 0.000 1.176 220 A CA 2.289 54.312 52.037 -0.022 0.000 0.631 220 A CB -0.660 18.322 19.000 -0.031 0.000 0.814 220 A HN 0.508 nan 8.150 nan 0.000 0.446 221 S N -0.259 115.441 115.700 0.000 0.000 2.368 221 S HA -0.034 4.434 4.470 -0.004 0.000 0.225 221 S C 2.288 176.929 174.600 0.069 0.000 1.030 221 S CA 1.158 59.390 58.200 0.053 0.000 0.999 221 S CB -0.421 62.814 63.200 0.059 0.000 0.844 221 S HN 0.808 nan 8.310 nan 0.000 0.459 222 A N 1.040 123.886 122.820 0.044 0.000 1.898 222 A HA -0.016 4.302 4.320 -0.004 0.000 0.216 222 A C 2.319 179.945 177.584 0.069 0.000 1.181 222 A CA 1.332 53.413 52.037 0.074 0.000 0.620 222 A CB -0.801 18.227 19.000 0.047 0.000 0.819 222 A HN 0.342 nan 8.150 nan 0.000 0.442 223 V N -0.089 119.835 119.914 0.017 0.000 2.295 223 V HA -0.237 3.880 4.120 -0.004 0.000 0.246 223 V C 3.058 179.123 176.094 -0.049 0.000 1.049 223 V CA 1.904 64.216 62.300 0.019 0.000 1.024 223 V CB -1.258 30.608 31.823 0.070 0.000 0.648 223 V HN 0.604 nan 8.190 nan 0.000 0.447 224 A N -0.349 122.340 122.820 -0.218 0.000 1.902 224 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 224 A C 2.142 179.320 177.584 -0.677 0.000 1.181 224 A CA 2.103 53.859 52.037 -0.469 0.000 0.623 224 A CB -0.749 18.007 19.000 -0.406 0.000 0.818 224 A HN 0.570 nan 8.150 nan 0.000 0.443 225 F N 0.571 120.046 119.950 -0.792 0.000 2.095 225 F HA -0.164 4.361 4.527 -0.004 0.000 0.298 225 F C 1.856 177.372 175.800 -0.473 0.000 1.104 225 F CA 1.929 59.372 58.000 -0.929 0.000 1.232 225 F CB -0.198 38.602 39.000 -0.333 0.000 0.987 225 F HN 0.137 nan 8.300 nan 0.000 0.475 226 L N 0.075 121.077 121.223 -0.368 0.000 2.201 226 L HA -0.136 4.201 4.340 -0.004 0.000 0.212 226 L C 2.685 179.380 176.870 -0.292 0.000 1.105 226 L CA 0.907 55.528 54.840 -0.366 0.000 0.775 226 L CB -0.976 41.019 42.059 -0.108 0.000 0.913 226 L HN 0.301 nan 8.230 nan 0.000 0.440 227 A N -0.444 122.254 122.820 -0.204 0.000 2.067 227 A HA -0.025 4.293 4.320 -0.004 0.000 0.217 227 A C 1.561 179.067 177.584 -0.131 0.000 1.156 227 A CA 0.796 52.783 52.037 -0.083 0.000 0.683 227 A CB -0.315 18.782 19.000 0.161 0.000 0.808 227 A HN 0.451 nan 8.150 nan 0.000 0.455 228 S N -1.105 114.425 115.700 -0.283 0.000 2.645 228 S HA 0.349 4.817 4.470 -0.004 0.000 0.266 228 S C 0.706 175.194 174.600 -0.187 0.000 1.258 228 S CA -0.444 57.625 58.200 -0.218 0.000 0.990 228 S CB 0.616 63.624 63.200 -0.319 0.000 0.967 228 S HN 0.388 nan 8.310 nan 0.000 0.556 229 R N 0.263 120.724 120.500 -0.066 0.000 2.316 229 R HA 0.036 4.374 4.340 -0.004 0.000 0.202 229 R C 1.395 177.669 176.300 -0.043 0.000 1.029 229 R CA 0.595 56.672 56.100 -0.038 0.000 1.018 229 R CB -0.161 30.148 30.300 0.016 0.000 0.888 229 R HN 0.645 nan 8.270 nan 0.000 0.471 230 E N 0.431 120.595 120.200 -0.060 0.000 2.338 230 E HA -0.092 4.256 4.350 -0.004 0.000 0.197 230 E C 0.803 177.282 176.600 -0.202 0.000 1.007 230 E CA 0.761 57.162 56.400 0.002 0.000 0.849 230 E CB 0.250 30.086 29.700 0.228 0.000 0.774 230 E HN 0.270 nan 8.360 nan 0.000 0.506 231 A N 0.913 123.480 122.820 -0.422 0.000 2.713 231 A HA 0.140 4.458 4.320 -0.004 0.000 0.296 231 A C 1.715 179.205 177.584 -0.158 0.000 1.255 231 A CA 0.210 51.986 52.037 -0.435 0.000 0.955 231 A CB -0.176 18.361 19.000 -0.771 0.000 1.149 231 A HN 0.120 nan 8.150 nan 0.000 0.538 232 S N -0.997 114.671 115.700 -0.052 0.000 2.419 232 S HA -0.144 4.324 4.470 -0.004 0.000 0.235 232 S C 0.997 175.680 174.600 0.137 0.000 1.019 232 S CA 1.362 59.580 58.200 0.030 0.000 0.982 232 S CB -0.524 62.707 63.200 0.052 0.000 0.789 232 S HN 0.587 nan 8.310 nan 0.000 0.490 233 F N 1.165 121.094 119.950 -0.036 0.000 2.708 233 F HA 0.535 5.060 4.527 -0.003 0.000 0.300 233 F C -0.288 175.506 175.800 -0.011 0.000 1.118 233 F CA -0.903 57.089 58.000 -0.014 0.000 1.307 233 F CB 0.463 39.466 39.000 0.004 0.000 0.986 233 F HN 0.038 nan 8.300 nan 0.000 0.522 234 I N 0.746 121.287 120.570 -0.047 0.000 2.355 234 I HA 0.334 4.501 4.170 -0.004 0.000 0.288 234 I C -0.171 175.876 176.117 -0.116 0.000 0.999 234 I CA -0.341 60.907 61.300 -0.087 0.000 1.163 234 I CB 1.775 39.753 38.000 -0.035 0.000 1.316 234 I HN -0.120 nan 8.210 nan 0.000 0.454 235 T N 3.323 117.796 114.554 -0.135 0.000 2.942 235 T HA 0.532 4.880 4.350 -0.004 0.000 0.327 235 T C 0.372 175.021 174.700 -0.085 0.000 1.360 235 T CA 0.379 62.416 62.100 -0.105 0.000 1.055 235 T CB 1.520 70.321 68.868 -0.113 0.000 1.261 235 T HN 0.959 nan 8.240 nan 0.000 0.485 236 G N 2.113 110.880 108.800 -0.055 0.000 2.162 236 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.260 236 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.260 236 G C 0.333 175.218 174.900 -0.024 0.000 0.976 236 G CA 0.728 45.805 45.100 -0.039 0.000 0.655 236 G HN 1.004 nan 8.290 nan 0.000 0.533 237 T N -1.065 113.479 114.554 -0.016 0.000 2.948 237 T HA 0.584 4.932 4.350 -0.004 0.000 0.285 237 T C -0.018 174.696 174.700 0.023 0.000 1.019 237 T CA 0.183 62.291 62.100 0.013 0.000 1.013 237 T CB 1.635 70.518 68.868 0.026 0.000 1.117 237 T HN 0.740 nan 8.240 nan 0.000 0.533 238 c N 3.643 122.280 118.600 0.061 0.000 2.345 238 c HA 0.741 5.309 4.570 -0.004 0.000 0.323 238 c C -0.574 173.578 174.090 0.104 0.000 1.276 238 c CA -0.997 55.351 56.329 0.031 0.000 1.543 238 c CB -0.347 42.145 42.510 -0.029 0.000 2.211 238 c HN 0.812 nan 8.230 nan 0.000 0.493 239 L N 7.221 128.473 121.223 0.047 0.000 2.261 239 L HA 0.455 4.793 4.340 -0.004 0.000 0.289 239 L C -0.903 175.992 176.870 0.041 0.000 1.059 239 L CA 0.062 54.964 54.840 0.103 0.000 0.816 239 L CB 0.025 42.143 42.059 0.100 0.000 1.191 239 L HN 0.696 nan 8.230 nan 0.000 0.431 240 Y N 4.294 124.601 120.300 0.013 0.000 2.436 240 Y HA 0.342 4.889 4.550 -0.004 0.000 0.336 240 Y C 0.400 176.309 175.900 0.016 0.000 1.049 240 Y CA -0.196 57.910 58.100 0.010 0.000 1.294 240 Y CB 1.094 39.556 38.460 0.004 0.000 1.179 240 Y HN 0.317 nan 8.280 nan 0.000 0.520 241 V N 4.368 124.322 119.914 0.067 0.000 2.225 241 V HA 0.114 4.232 4.120 -0.004 0.000 0.264 241 V C -0.393 175.754 176.094 0.088 0.000 1.067 241 V CA -0.476 61.861 62.300 0.063 0.000 0.903 241 V CB 0.361 32.197 31.823 0.022 0.000 1.136 241 V HN 0.871 nan 8.190 nan 0.000 0.456 242 D N 1.300 121.786 120.400 0.143 0.000 2.540 242 D HA 0.172 4.810 4.640 -0.004 0.000 0.229 242 D C 1.399 177.834 176.300 0.224 0.000 1.250 242 D CA 0.294 54.406 54.000 0.186 0.000 0.817 242 D CB 0.584 41.513 40.800 0.215 0.000 1.060 242 D HN 0.526 nan 8.370 nan 0.000 0.508 243 G N 0.400 109.296 108.800 0.160 0.000 2.233 243 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.270 243 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.270 243 G C 1.262 176.245 174.900 0.139 0.000 1.011 243 G CA 0.732 45.923 45.100 0.152 0.000 0.762 243 G HN 1.466 nan 8.290 nan 0.000 0.511 244 G N -1.867 106.996 108.800 0.105 0.000 2.157 244 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.248 244 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.248 244 G C 1.132 176.051 174.900 0.032 0.000 0.979 244 G CA 0.971 46.107 45.100 0.060 0.000 0.650 244 G HN 1.490 nan 8.290 nan 0.000 0.529 245 L N 2.107 123.345 121.223 0.025 0.000 2.042 245 L HA 0.006 4.344 4.340 -0.004 0.000 0.210 245 L C 2.928 179.770 176.870 -0.048 0.000 1.076 245 L CA 3.303 58.096 54.840 -0.079 0.000 0.749 245 L CB -0.498 41.423 42.059 -0.230 0.000 0.893 245 L HN 0.796 nan 8.230 nan 0.000 0.432 246 S N -0.849 114.844 115.700 -0.011 0.000 2.547 246 S HA -0.081 4.387 4.470 -0.004 0.000 0.235 246 S C 1.435 175.992 174.600 -0.072 0.000 0.980 246 S CA 0.855 59.030 58.200 -0.043 0.000 0.941 246 S CB -0.877 62.272 63.200 -0.086 0.000 0.763 246 S HN 0.560 nan 8.310 nan 0.000 0.532 247 I N -1.697 118.841 120.570 -0.054 0.000 4.025 247 I HA 0.458 4.626 4.170 -0.004 0.000 0.336 247 I C 0.388 176.487 176.117 -0.029 0.000 1.390 247 I CA -0.726 60.544 61.300 -0.050 0.000 1.099 247 I CB 0.040 38.011 38.000 -0.048 0.000 1.049 247 I HN 0.048 nan 8.210 nan 0.000 0.394 248 R N 2.416 122.901 120.500 -0.025 0.000 2.229 248 R HA 0.765 5.103 4.340 -0.004 0.000 0.328 248 R C -0.503 175.789 176.300 -0.013 0.000 1.009 248 R CA -0.343 55.748 56.100 -0.015 0.000 0.864 248 R CB 0.897 31.190 30.300 -0.011 0.000 1.085 248 R HN 0.338 nan 8.270 nan 0.000 0.453 249 A N 5.740 128.556 122.820 -0.007 0.000 2.328 249 A HA 0.373 4.691 4.320 -0.004 0.000 0.284 249 A C -1.876 175.709 177.584 0.002 0.000 1.160 249 A CA -1.523 50.512 52.037 -0.004 0.000 0.818 249 A CB 0.576 19.575 19.000 -0.003 0.000 1.087 249 A HN 0.761 nan 8.150 nan 0.000 0.504 250 P HA 0.202 nan 4.420 nan 0.000 0.235 250 P C -0.820 176.487 177.300 0.011 0.000 1.725 250 P CA 0.236 63.343 63.100 0.011 0.000 0.894 250 P CB -0.278 31.430 31.700 0.013 0.000 1.704 251 I N 0.844 121.419 120.570 0.008 0.000 2.382 251 I HA 0.125 4.293 4.170 -0.004 0.000 0.286 251 I C 1.071 177.192 176.117 0.007 0.000 1.002 251 I CA -0.932 60.372 61.300 0.007 0.000 1.135 251 I CB 1.605 39.608 38.000 0.005 0.000 1.288 251 I HN 0.025 nan 8.210 nan 0.000 0.448 252 S N 4.932 120.636 115.700 0.007 0.000 2.579 252 S HA 0.541 5.009 4.470 -0.004 0.000 0.275 252 S C 0.297 174.899 174.600 0.004 0.000 1.345 252 S CA -0.370 57.833 58.200 0.006 0.000 1.031 252 S CB 0.896 64.100 63.200 0.005 0.000 0.892 252 S HN 0.729 nan 8.310 nan 0.000 0.529 253 T N -1.400 113.156 114.554 0.004 0.000 2.906 253 T HA 0.688 5.036 4.350 -0.004 0.000 0.295 253 T C -3.046 171.655 174.700 0.002 0.000 1.075 253 T CA -1.644 60.458 62.100 0.003 0.000 1.005 253 T CB 0.640 69.510 68.868 0.003 0.000 1.136 253 T HN 0.671 nan 8.240 nan 0.000 0.498 254 P HA 0.455 nan 4.420 nan 0.000 0.268 254 P C -0.660 176.640 177.300 0.001 0.000 1.204 254 P CA 0.055 63.155 63.100 0.001 0.000 0.768 254 P CB 1.028 32.729 31.700 0.001 0.000 0.842 255 E N 0.000 120.200 120.200 0.000 0.000 2.725 255 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 255 E CA 0.000 56.400 56.400 0.000 0.000 0.976 255 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440