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 1e3w_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXTVRNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.586 174.600 -0.024 0.000 1.055 7 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 7 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 8 V N 1.615 121.512 119.914 -0.028 0.000 3.647 8 V HA 0.477 4.597 4.120 -0.001 0.000 0.279 8 V C 0.793 176.868 176.094 -0.031 0.000 1.314 8 V CA 0.484 62.765 62.300 -0.033 0.000 1.125 8 V CB -0.823 30.976 31.823 -0.040 0.000 0.907 8 V HN 0.787 nan 8.190 nan 0.000 0.434 9 K N 1.434 121.820 120.400 -0.024 0.000 2.511 9 K HA 0.333 4.652 4.320 -0.001 0.000 0.280 9 K C 1.361 177.947 176.600 -0.024 0.000 1.008 9 K CA 1.270 57.543 56.287 -0.023 0.000 1.050 9 K CB -0.056 32.435 32.500 -0.014 0.000 0.889 9 K HN 0.764 nan 8.250 nan 0.000 0.484 10 G N 3.198 111.980 108.800 -0.030 0.000 2.225 10 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.254 10 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.254 10 G C 0.131 175.011 174.900 -0.034 0.000 0.988 10 G CA 0.215 45.300 45.100 -0.026 0.000 0.625 10 G HN 0.518 nan 8.290 nan 0.000 0.527 11 L N 0.891 122.088 121.223 -0.042 0.000 2.439 11 L HA 0.501 4.840 4.340 -0.001 0.000 0.269 11 L C 0.669 177.492 176.870 -0.078 0.000 1.179 11 L CA -0.613 54.199 54.840 -0.046 0.000 0.828 11 L CB 1.331 43.365 42.059 -0.042 0.000 1.106 11 L HN -0.032 nan 8.230 nan 0.000 0.467 12 V N 2.272 122.147 119.914 -0.065 0.000 2.370 12 V HA 0.573 4.693 4.120 -0.001 0.000 0.283 12 V C 0.234 176.288 176.094 -0.067 0.000 1.023 12 V CA -0.483 61.756 62.300 -0.102 0.000 0.857 12 V CB 1.315 33.117 31.823 -0.034 0.000 0.985 12 V HN 0.850 nan 8.190 nan 0.000 0.443 13 A N 4.928 127.694 122.820 -0.091 0.000 2.331 13 A HA 0.841 5.160 4.320 -0.001 0.000 0.320 13 A C -0.785 176.779 177.584 -0.033 0.000 1.138 13 A CA -0.551 51.455 52.037 -0.051 0.000 0.790 13 A CB 1.625 20.595 19.000 -0.050 0.000 1.206 13 A HN 0.607 nan 8.150 nan 0.000 0.470 14 V N 3.687 123.596 119.914 -0.008 0.000 2.394 14 V HA 0.389 4.509 4.120 -0.001 0.000 0.282 14 V C -0.368 175.734 176.094 0.013 0.000 1.031 14 V CA -0.061 62.245 62.300 0.010 0.000 0.881 14 V CB 1.072 32.903 31.823 0.013 0.000 0.982 14 V HN 0.709 nan 8.190 nan 0.000 0.451 15 I N 4.811 125.396 120.570 0.025 0.000 2.420 15 I HA 0.286 4.456 4.170 -0.001 0.000 0.282 15 I C 0.621 176.762 176.117 0.041 0.000 1.019 15 I CA -0.334 60.985 61.300 0.032 0.000 1.130 15 I CB 2.019 40.040 38.000 0.036 0.000 1.262 15 I HN 0.702 nan 8.210 nan 0.000 0.454 16 T N 1.724 116.296 114.554 0.031 0.000 2.898 16 T HA 0.399 4.749 4.350 -0.001 0.000 0.301 16 T C 1.189 175.906 174.700 0.029 0.000 1.049 16 T CA 0.308 62.426 62.100 0.031 0.000 1.095 16 T CB 1.435 70.313 68.868 0.017 0.000 0.976 16 T HN 1.030 nan 8.240 nan 0.000 0.539 17 G N 1.341 110.163 108.800 0.037 0.000 2.225 17 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.267 17 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.267 17 G C 0.922 175.835 174.900 0.022 0.000 1.024 17 G CA 0.276 45.389 45.100 0.022 0.000 0.784 17 G HN 1.466 nan 8.290 nan 0.000 0.507 18 G N -0.532 108.298 108.800 0.050 0.000 2.650 18 G HA2 0.338 4.298 3.960 -0.001 0.000 0.214 18 G HA3 0.338 4.298 3.960 -0.001 0.000 0.214 18 G C 1.638 176.552 174.900 0.023 0.000 1.136 18 G CA 1.550 46.677 45.100 0.045 0.000 0.789 18 G HN 1.458 nan 8.290 nan 0.000 0.536 19 A N -0.668 122.157 122.820 0.009 0.000 2.167 19 A HA 0.508 4.828 4.320 -0.001 0.000 0.214 19 A C 1.245 178.800 177.584 -0.049 0.000 1.151 19 A CA 1.138 53.142 52.037 -0.056 0.000 0.735 19 A CB 0.027 18.965 19.000 -0.102 0.000 0.802 19 A HN 0.413 nan 8.150 nan 0.000 0.467 20 S N -4.056 111.626 115.700 -0.030 0.000 2.656 20 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 20 S C 0.623 175.202 174.600 -0.036 0.000 1.168 20 S CA 0.471 58.652 58.200 -0.032 0.000 0.817 20 S CB 0.669 63.851 63.200 -0.030 0.000 1.146 20 S HN 1.925 nan 8.310 nan 0.000 0.475 21 G N 1.906 110.686 108.800 -0.032 0.000 2.634 21 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.309 21 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.309 21 G C 0.893 175.747 174.900 -0.077 0.000 1.265 21 G CA 0.670 45.742 45.100 -0.046 0.000 0.998 21 G HN 1.050 nan 8.290 nan 0.000 0.551 22 L N 1.210 122.324 121.223 -0.182 0.000 2.083 22 L HA 0.055 4.395 4.340 -0.001 0.000 0.209 22 L C 3.269 180.046 176.870 -0.154 0.000 1.083 22 L CA 1.849 56.498 54.840 -0.318 0.000 0.752 22 L CB -1.041 40.490 42.059 -0.881 0.000 0.899 22 L HN 0.701 nan 8.230 nan 0.000 0.433 23 G N 0.152 108.885 108.800 -0.111 0.000 2.403 23 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.216 23 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.216 23 G C 1.587 176.495 174.900 0.014 0.000 1.154 23 G CA 0.421 45.513 45.100 -0.015 0.000 0.784 23 G HN 0.198 nan 8.290 nan 0.000 0.538 24 L N 1.019 122.240 121.223 -0.004 0.000 2.046 24 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 24 L C 2.807 179.690 176.870 0.022 0.000 1.077 24 L CA 2.455 57.298 54.840 0.005 0.000 0.747 24 L CB -0.777 41.277 42.059 -0.009 0.000 0.896 24 L HN 0.203 nan 8.230 nan 0.000 0.432 25 S N -1.668 114.050 115.700 0.031 0.000 2.399 25 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 25 S C 1.872 176.519 174.600 0.079 0.000 1.022 25 S CA 1.689 59.925 58.200 0.059 0.000 0.983 25 S CB -0.427 62.820 63.200 0.079 0.000 0.803 25 S HN 0.680 nan 8.310 nan 0.000 0.480 26 T N 2.044 116.660 114.554 0.103 0.000 2.708 26 T HA -0.031 4.319 4.350 -0.001 0.000 0.266 26 T C 2.082 176.810 174.700 0.046 0.000 1.037 26 T CA 1.391 63.551 62.100 0.099 0.000 1.146 26 T CB -0.755 68.202 68.868 0.148 0.000 0.865 26 T HN 0.529 nan 8.240 nan 0.000 0.435 27 A N 1.817 124.660 122.820 0.038 0.000 1.883 27 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 27 A C 2.255 179.846 177.584 0.011 0.000 1.186 27 A CA 1.744 53.790 52.037 0.016 0.000 0.624 27 A CB -0.502 18.508 19.000 0.018 0.000 0.822 27 A HN 0.473 nan 8.150 nan 0.000 0.444 28 K N -0.964 119.448 120.400 0.019 0.000 2.103 28 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 28 K C 2.379 178.990 176.600 0.018 0.000 1.048 28 K CA 1.582 57.879 56.287 0.016 0.000 0.930 28 K CB -0.162 32.351 32.500 0.022 0.000 0.716 28 K HN 0.504 nan 8.250 nan 0.000 0.444 29 R N 1.121 121.638 120.500 0.027 0.000 2.073 29 R HA -0.037 4.303 4.340 -0.001 0.000 0.229 29 R C 2.199 178.504 176.300 0.008 0.000 1.120 29 R CA 0.891 57.007 56.100 0.027 0.000 0.967 29 R CB -0.092 30.233 30.300 0.043 0.000 0.862 29 R HN 0.105 nan 8.270 nan 0.000 0.436 30 L N 0.279 121.501 121.223 -0.002 0.000 2.093 30 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 30 L C 2.372 179.225 176.870 -0.028 0.000 1.085 30 L CA 0.767 55.594 54.840 -0.021 0.000 0.755 30 L CB -0.297 41.744 42.059 -0.030 0.000 0.904 30 L HN 0.081 nan 8.230 nan 0.000 0.435 31 V N 0.270 120.168 119.914 -0.026 0.000 2.427 31 V HA -0.159 3.961 4.120 -0.001 0.000 0.248 31 V C 2.610 178.693 176.094 -0.018 0.000 1.051 31 V CA 1.884 64.165 62.300 -0.031 0.000 1.048 31 V CB -1.139 30.667 31.823 -0.028 0.000 0.666 31 V HN 0.556 nan 8.190 nan 0.000 0.456 32 G N -1.096 107.700 108.800 -0.007 0.000 2.443 32 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.219 32 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.219 32 G C 1.371 176.270 174.900 -0.002 0.000 1.131 32 G CA 0.312 45.412 45.100 0.000 0.000 0.775 32 G HN 0.560 nan 8.290 nan 0.000 0.547 33 Q N -0.445 119.351 119.800 -0.007 0.000 2.320 33 Q HA 0.304 4.643 4.340 -0.001 0.000 0.201 33 Q C 1.628 177.618 176.000 -0.017 0.000 0.910 33 Q CA 0.272 56.070 55.803 -0.009 0.000 0.946 33 Q CB 0.444 29.176 28.738 -0.011 0.000 1.062 33 Q HN 0.494 nan 8.270 nan 0.000 0.503 34 G N 0.144 108.932 108.800 -0.021 0.000 2.195 34 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.224 34 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.224 34 G C 0.281 175.155 174.900 -0.044 0.000 0.990 34 G CA -0.104 44.980 45.100 -0.026 0.000 0.639 34 G HN 0.503 nan 8.290 nan 0.000 0.514 35 A N -0.219 122.567 122.820 -0.056 0.000 2.272 35 A HA 0.803 5.122 4.320 -0.001 0.000 0.275 35 A C 0.549 178.053 177.584 -0.133 0.000 1.096 35 A CA 0.915 52.901 52.037 -0.085 0.000 0.822 35 A CB 0.578 19.533 19.000 -0.075 0.000 1.088 35 A HN 0.696 nan 8.150 nan 0.000 0.495 36 T N 0.550 114.974 114.554 -0.217 0.000 2.859 36 T HA 0.638 4.988 4.350 -0.001 0.000 0.281 36 T C -0.175 174.319 174.700 -0.344 0.000 1.005 36 T CA 0.345 62.209 62.100 -0.393 0.000 1.025 36 T CB 1.393 69.793 68.868 -0.780 0.000 0.977 36 T HN 1.159 nan 8.240 nan 0.000 0.458 37 A N 2.265 124.912 122.820 -0.289 0.000 2.414 37 A HA 0.767 5.087 4.320 -0.001 0.000 0.306 37 A C -0.965 176.569 177.584 -0.083 0.000 1.054 37 A CA -0.657 51.290 52.037 -0.150 0.000 0.724 37 A CB 1.401 20.360 19.000 -0.067 0.000 1.267 37 A HN 0.646 nan 8.150 nan 0.000 0.418 38 V N 3.235 123.146 119.914 -0.006 0.000 2.357 38 V HA 0.315 4.435 4.120 -0.001 0.000 0.284 38 V C -0.278 175.869 176.094 0.089 0.000 1.018 38 V CA -0.285 62.068 62.300 0.089 0.000 0.841 38 V CB 1.164 33.057 31.823 0.117 0.000 0.991 38 V HN 0.727 nan 8.190 nan 0.000 0.437 39 L N 6.142 127.452 121.223 0.146 0.000 2.278 39 L HA 0.486 4.826 4.340 -0.001 0.000 0.287 39 L C -0.260 176.744 176.870 0.223 0.000 1.072 39 L CA -0.063 54.890 54.840 0.188 0.000 0.819 39 L CB 0.800 42.997 42.059 0.229 0.000 1.176 39 L HN 0.502 nan 8.230 nan 0.000 0.435 40 L N 4.585 125.887 121.223 0.133 0.000 2.276 40 L HA 0.568 4.908 4.340 -0.001 0.000 0.286 40 L C -0.988 175.964 176.870 0.136 0.000 1.024 40 L CA 0.076 54.962 54.840 0.076 0.000 0.826 40 L CB 1.017 43.090 42.059 0.023 0.000 1.211 40 L HN 0.643 nan 8.230 nan 0.000 0.422 41 D N 2.593 123.130 120.400 0.228 0.000 2.639 41 D HA 0.253 4.893 4.640 -0.001 0.000 0.271 41 D C -0.958 175.503 176.300 0.268 0.000 1.254 41 D CA -0.243 53.911 54.000 0.258 0.000 0.810 41 D CB 2.703 43.665 40.800 0.270 0.000 1.351 41 D HN 0.344 nan 8.370 nan 0.000 0.427 42 V N -0.216 119.808 119.914 0.184 0.000 3.051 42 V HA 0.291 4.410 4.120 -0.001 0.000 0.306 42 V C -1.787 174.463 176.094 0.259 0.000 1.083 42 V CA -0.733 61.659 62.300 0.153 0.000 1.104 42 V CB 0.628 32.502 31.823 0.085 0.000 1.027 42 V HN 0.486 nan 8.190 nan 0.000 0.483 43 P HA -0.067 nan 4.420 nan 0.000 0.218 43 P C 1.055 178.452 177.300 0.161 0.000 1.148 43 P CA 1.365 64.606 63.100 0.235 0.000 0.822 43 P CB -0.060 31.712 31.700 0.121 0.000 0.784 44 N N -0.690 118.066 118.700 0.094 0.000 2.571 44 N HA -0.026 4.714 4.740 -0.001 0.000 0.189 44 N C 0.820 176.341 175.510 0.018 0.000 1.154 44 N CA 0.435 53.513 53.050 0.047 0.000 0.907 44 N CB -0.388 38.118 38.487 0.032 0.000 0.977 44 N HN 0.287 nan 8.380 nan 0.000 0.449 45 S N 0.180 115.891 115.700 0.019 0.000 2.661 45 S HA 0.201 4.671 4.470 -0.001 0.000 0.265 45 S C 0.773 175.289 174.600 -0.139 0.000 1.225 45 S CA -0.445 57.728 58.200 -0.046 0.000 0.986 45 S CB 1.227 64.409 63.200 -0.030 0.000 1.008 45 S HN -0.038 nan 8.310 nan 0.000 0.565 46 E N 0.318 120.415 120.200 -0.172 0.000 2.368 46 E HA 0.157 4.507 4.350 -0.001 0.000 0.188 46 E C 1.677 178.057 176.600 -0.366 0.000 1.061 46 E CA 0.212 56.485 56.400 -0.211 0.000 0.933 46 E CB -0.549 29.073 29.700 -0.129 0.000 1.091 46 E HN 0.839 nan 8.360 nan 0.000 0.458 47 G N 1.835 110.226 108.800 -0.681 0.000 2.529 47 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.219 47 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.219 47 G C 1.457 175.791 174.900 -0.943 0.000 1.177 47 G CA 0.655 45.036 45.100 -1.198 0.000 0.773 47 G HN 0.311 nan 8.290 nan 0.000 0.573 48 E N -0.505 119.160 120.200 -0.892 0.000 2.072 48 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 48 E C 2.853 179.360 176.600 -0.155 0.000 0.985 48 E CA 1.320 57.560 56.400 -0.266 0.000 0.801 48 E CB -0.212 29.453 29.700 -0.058 0.000 0.750 48 E HN 0.348 nan 8.360 nan 0.000 0.452 49 T N 1.350 115.809 114.554 -0.159 0.000 2.684 49 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 49 T C 1.599 176.251 174.700 -0.080 0.000 1.036 49 T CA 1.189 63.233 62.100 -0.093 0.000 1.148 49 T CB -0.132 68.685 68.868 -0.086 0.000 0.863 49 T HN 0.108 nan 8.240 nan 0.000 0.436 50 E N 0.961 121.090 120.200 -0.117 0.000 2.208 50 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 50 E C 2.432 179.007 176.600 -0.040 0.000 0.988 50 E CA 0.833 57.189 56.400 -0.073 0.000 0.828 50 E CB -0.374 29.274 29.700 -0.086 0.000 0.763 50 E HN 0.516 nan 8.360 nan 0.000 0.478 51 A N 1.398 124.196 122.820 -0.037 0.000 1.968 51 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 51 A C 2.136 179.738 177.584 0.030 0.000 1.169 51 A CA 1.527 53.581 52.037 0.029 0.000 0.638 51 A CB -0.258 18.803 19.000 0.103 0.000 0.812 51 A HN 0.130 nan 8.150 nan 0.000 0.446 52 K N 0.122 120.530 120.400 0.013 0.000 2.025 52 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 52 K C 1.926 178.532 176.600 0.011 0.000 1.049 52 K CA 1.614 57.911 56.287 0.017 0.000 0.933 52 K CB -0.170 32.334 32.500 0.007 0.000 0.714 52 K HN 0.387 nan 8.250 nan 0.000 0.438 53 K N 0.427 120.826 120.400 -0.001 0.000 2.147 53 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 53 K C 1.869 178.471 176.600 0.004 0.000 1.049 53 K CA 1.089 57.375 56.287 -0.001 0.000 0.936 53 K CB -0.031 32.463 32.500 -0.010 0.000 0.722 53 K HN 0.197 nan 8.250 nan 0.000 0.446 54 L N 0.032 121.259 121.223 0.007 0.000 2.552 54 L HA 0.013 4.352 4.340 -0.001 0.000 0.227 54 L C 0.921 177.799 176.870 0.014 0.000 1.146 54 L CA 0.135 54.980 54.840 0.009 0.000 0.858 54 L CB -0.319 41.745 42.059 0.008 0.000 0.969 54 L HN 0.407 nan 8.230 nan 0.000 0.451 55 G N -0.928 107.885 108.800 0.022 0.000 2.582 55 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.222 55 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.222 55 G C 0.537 175.463 174.900 0.043 0.000 1.311 55 G CA -0.460 44.656 45.100 0.027 0.000 0.915 55 G HN 0.134 nan 8.290 nan 0.000 0.528 56 G N -0.601 108.229 108.800 0.049 0.000 2.598 56 G HA2 0.030 3.990 3.960 -0.001 0.000 0.215 56 G HA3 0.030 3.990 3.960 -0.001 0.000 0.215 56 G C 1.062 176.023 174.900 0.103 0.000 1.131 56 G CA 1.303 46.449 45.100 0.076 0.000 0.785 56 G HN 0.628 nan 8.290 nan 0.000 0.539 57 N N -0.343 118.388 118.700 0.051 0.000 2.314 57 N HA 0.081 4.821 4.740 -0.001 0.000 0.200 57 N C -0.542 174.936 175.510 -0.053 0.000 1.135 57 N CA 0.022 53.069 53.050 -0.006 0.000 0.835 57 N CB 0.444 38.900 38.487 -0.052 0.000 0.989 57 N HN 0.205 nan 8.380 nan 0.000 0.478 58 C N 1.443 120.762 119.300 0.033 0.000 2.481 58 C HA 0.693 5.152 4.460 -0.001 0.000 0.324 58 C C -0.422 174.643 174.990 0.126 0.000 1.170 58 C CA -0.961 58.080 59.018 0.038 0.000 1.361 58 C CB -0.566 27.189 27.740 0.025 0.000 1.977 58 C HN 0.338 nan 8.230 nan 0.000 0.459 59 I N 2.058 122.738 120.570 0.183 0.000 2.846 59 I HA 0.732 4.902 4.170 -0.001 0.000 0.307 59 I C -1.283 174.981 176.117 0.245 0.000 1.053 59 I CA -0.750 60.679 61.300 0.215 0.000 1.050 59 I CB 1.911 40.057 38.000 0.243 0.000 1.239 59 I HN 0.555 nan 8.210 nan 0.000 0.439 60 F N 3.701 123.687 119.950 0.059 0.000 2.415 60 F HA 0.775 5.303 4.527 0.000 0.000 0.348 60 F C -0.316 175.507 175.800 0.038 0.000 1.119 60 F CA -1.128 56.897 58.000 0.041 0.000 1.069 60 F CB 1.329 40.345 39.000 0.027 0.000 1.124 60 F HN 0.648 nan 8.300 nan 0.000 0.472 61 A N 8.621 131.195 122.820 -0.410 0.000 2.293 61 A HA 0.595 4.914 4.320 -0.001 0.000 0.312 61 A C -2.808 174.277 177.584 -0.831 0.000 1.309 61 A CA -1.712 50.024 52.037 -0.502 0.000 0.839 61 A CB -0.040 18.845 19.000 -0.191 0.000 1.155 61 A HN 0.496 nan 8.150 nan 0.000 0.501 62 P HA 0.425 nan 4.420 nan 0.000 0.271 62 P C -0.408 176.726 177.300 -0.275 0.000 1.226 62 P CA 0.347 63.039 63.100 -0.679 0.000 0.765 62 P CB 1.294 32.733 31.700 -0.435 0.000 0.835 63 A N 3.256 125.995 122.820 -0.136 0.000 2.582 63 A HA 0.424 4.743 4.320 -0.001 0.000 0.297 63 A C -1.191 176.384 177.584 -0.015 0.000 1.059 63 A CA -0.679 51.316 52.037 -0.071 0.000 0.705 63 A CB 1.174 20.132 19.000 -0.069 0.000 1.279 63 A HN 0.497 nan 8.150 nan 0.000 0.404 64 N N 1.536 120.231 118.700 -0.007 0.000 2.422 64 N HA 0.281 5.020 4.740 -0.001 0.000 0.266 64 N C 1.210 176.721 175.510 0.002 0.000 1.007 64 N CA 0.264 53.318 53.050 0.007 0.000 0.941 64 N CB 1.822 40.314 38.487 0.009 0.000 1.115 64 N HN 1.010 nan 8.380 nan 0.000 0.492 65 V N 1.584 121.501 119.914 0.006 0.000 3.026 65 V HA -0.113 4.006 4.120 -0.001 0.000 0.265 65 V C 1.823 177.921 176.094 0.006 0.000 1.121 65 V CA 1.969 64.270 62.300 0.002 0.000 1.142 65 V CB -1.549 30.277 31.823 0.005 0.000 0.730 65 V HN 0.781 nan 8.190 nan 0.000 0.503 66 T N -2.550 112.010 114.554 0.010 0.000 3.148 66 T HA 0.103 4.453 4.350 -0.001 0.000 0.253 66 T C 0.961 175.668 174.700 0.013 0.000 1.134 66 T CA 0.734 62.843 62.100 0.015 0.000 1.051 66 T CB -0.233 68.644 68.868 0.015 0.000 0.959 66 T HN 0.577 nan 8.240 nan 0.000 0.525 67 S N 0.701 116.404 115.700 0.005 0.000 2.429 67 S HA 0.279 4.749 4.470 -0.001 0.000 0.302 67 S C 1.005 175.603 174.600 -0.004 0.000 1.115 67 S CA -0.711 57.490 58.200 0.001 0.000 1.095 67 S CB 1.416 64.614 63.200 -0.004 0.000 0.987 67 S HN 0.505 nan 8.310 nan 0.000 0.474 68 E N 4.547 124.746 120.200 -0.001 0.000 2.058 68 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 68 E C 1.512 178.103 176.600 -0.014 0.000 0.997 68 E CA 1.421 57.817 56.400 -0.007 0.000 0.801 68 E CB -0.024 29.675 29.700 -0.001 0.000 0.746 68 E HN 0.755 nan 8.360 nan 0.000 0.450 69 K N 0.204 120.597 120.400 -0.012 0.000 2.026 69 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 69 K C 2.217 178.802 176.600 -0.025 0.000 1.048 69 K CA 1.760 58.036 56.287 -0.017 0.000 0.929 69 K CB -0.078 32.414 32.500 -0.014 0.000 0.713 69 K HN 0.220 nan 8.250 nan 0.000 0.439 70 E N 0.324 120.509 120.200 -0.025 0.000 2.106 70 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 70 E C 2.032 178.607 176.600 -0.041 0.000 0.984 70 E CA 0.942 57.321 56.400 -0.036 0.000 0.806 70 E CB 0.083 29.763 29.700 -0.034 0.000 0.750 70 E HN 0.031 nan 8.360 nan 0.000 0.458 71 V N 1.069 120.963 119.914 -0.033 0.000 2.427 71 V HA -0.244 3.876 4.120 -0.001 0.000 0.248 71 V C 2.348 178.420 176.094 -0.037 0.000 1.051 71 V CA 1.696 63.974 62.300 -0.036 0.000 1.048 71 V CB -0.352 31.451 31.823 -0.033 0.000 0.666 71 V HN 0.169 nan 8.190 nan 0.000 0.456 72 Q N 0.427 120.206 119.800 -0.034 0.000 2.084 72 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 72 Q C 2.185 178.165 176.000 -0.034 0.000 0.978 72 Q CA 2.101 57.884 55.803 -0.033 0.000 0.844 72 Q CB -0.581 28.140 28.738 -0.028 0.000 0.898 72 Q HN 0.617 nan 8.270 nan 0.000 0.426 73 A N -0.099 122.698 122.820 -0.038 0.000 1.933 73 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 73 A C 2.209 179.762 177.584 -0.051 0.000 1.175 73 A CA 1.750 53.761 52.037 -0.044 0.000 0.628 73 A CB -0.970 18.001 19.000 -0.048 0.000 0.814 73 A HN 0.477 nan 8.150 nan 0.000 0.444 74 A N -0.279 122.508 122.820 -0.056 0.000 1.929 74 A HA 0.069 4.389 4.320 -0.001 0.000 0.216 74 A C 2.109 179.676 177.584 -0.029 0.000 1.176 74 A CA 1.265 53.268 52.037 -0.057 0.000 0.628 74 A CB -0.502 18.459 19.000 -0.064 0.000 0.816 74 A HN 0.466 nan 8.150 nan 0.000 0.444 75 L N -0.833 120.376 121.223 -0.024 0.000 2.093 75 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 75 L C 2.704 179.567 176.870 -0.011 0.000 1.085 75 L CA 1.627 56.461 54.840 -0.011 0.000 0.755 75 L CB -1.083 40.965 42.059 -0.019 0.000 0.904 75 L HN 0.298 nan 8.230 nan 0.000 0.435 76 T N 0.555 115.094 114.554 -0.024 0.000 2.708 76 T HA -0.201 4.149 4.350 -0.001 0.000 0.266 76 T C 1.875 176.554 174.700 -0.035 0.000 1.037 76 T CA 1.449 63.532 62.100 -0.028 0.000 1.146 76 T CB -0.259 68.589 68.868 -0.033 0.000 0.865 76 T HN 0.132 nan 8.240 nan 0.000 0.435 77 L N 1.369 122.567 121.223 -0.041 0.000 2.046 77 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 77 L C 2.581 179.419 176.870 -0.052 0.000 1.077 77 L CA 1.923 56.729 54.840 -0.057 0.000 0.747 77 L CB -0.956 41.070 42.059 -0.056 0.000 0.896 77 L HN 0.223 nan 8.230 nan 0.000 0.432 78 A N -0.902 121.930 122.820 0.020 0.000 1.902 78 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 78 A C 2.386 180.027 177.584 0.094 0.000 1.181 78 A CA 1.709 53.822 52.037 0.127 0.000 0.623 78 A CB -0.586 18.500 19.000 0.144 0.000 0.818 78 A HN 0.355 nan 8.150 nan 0.000 0.443 79 K N -0.301 120.118 120.400 0.033 0.000 2.097 79 K HA -0.117 4.203 4.320 -0.001 0.000 0.205 79 K C 1.818 178.397 176.600 -0.035 0.000 1.050 79 K CA 1.521 57.818 56.287 0.016 0.000 0.938 79 K CB -0.190 32.312 32.500 0.003 0.000 0.718 79 K HN 0.380 nan 8.250 nan 0.000 0.442 80 E N 0.859 121.014 120.200 -0.074 0.000 2.028 80 E HA -0.090 4.259 4.350 -0.001 0.000 0.191 80 E C 1.986 178.468 176.600 -0.196 0.000 0.988 80 E CA 1.047 57.383 56.400 -0.108 0.000 0.799 80 E CB -0.114 29.524 29.700 -0.103 0.000 0.755 80 E HN 0.106 nan 8.360 nan 0.000 0.447 81 K N -0.490 119.698 120.400 -0.353 0.000 2.057 81 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 81 K C 1.571 177.688 176.600 -0.805 0.000 1.049 81 K CA 1.025 56.876 56.287 -0.727 0.000 0.931 81 K CB -0.134 31.692 32.500 -1.123 0.000 0.714 81 K HN 0.181 nan 8.250 nan 0.000 0.440 82 F N -1.492 118.455 119.950 -0.005 0.000 2.706 82 F HA 0.251 4.777 4.527 -0.001 0.000 0.313 82 F C 1.427 177.224 175.800 -0.005 0.000 1.096 82 F CA 0.319 58.316 58.000 -0.003 0.000 1.219 82 F CB 0.698 39.697 39.000 -0.002 0.000 1.051 82 F HN 0.190 nan 8.300 nan 0.000 0.568 83 G N 1.345 110.193 108.800 0.079 0.000 2.253 83 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.251 83 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.251 83 G C 0.431 175.362 174.900 0.052 0.000 0.998 83 G CA 0.197 45.328 45.100 0.051 0.000 0.621 83 G HN 0.558 nan 8.290 nan 0.000 0.524 84 R N -1.328 119.222 120.500 0.083 0.000 2.774 84 R HA 0.702 5.041 4.340 -0.001 0.000 0.279 84 R C -1.683 174.658 176.300 0.068 0.000 1.022 84 R CA -1.133 55.000 56.100 0.055 0.000 0.855 84 R CB 0.541 30.865 30.300 0.040 0.000 1.279 84 R HN 0.337 nan 8.270 nan 0.000 0.485 85 I N 1.061 121.653 120.570 0.037 0.000 2.436 85 I HA 0.279 4.449 4.170 -0.001 0.000 0.289 85 I C -0.278 175.843 176.117 0.007 0.000 1.010 85 I CA -0.675 60.641 61.300 0.027 0.000 1.098 85 I CB 2.192 40.203 38.000 0.018 0.000 1.266 85 I HN 0.692 nan 8.210 nan 0.000 0.434 86 D N 4.115 124.513 120.400 -0.002 0.000 2.422 86 D HA 0.171 4.811 4.640 -0.001 0.000 0.218 86 D C 0.036 176.325 176.300 -0.017 0.000 1.047 86 D CA 1.004 54.998 54.000 -0.010 0.000 0.885 86 D CB 1.536 42.327 40.800 -0.014 0.000 1.035 86 D HN 0.140 nan 8.370 nan 0.000 0.502 87 V N 0.842 120.744 119.914 -0.020 0.000 2.760 87 V HA 0.667 4.787 4.120 -0.001 0.000 0.309 87 V C -0.834 175.249 176.094 -0.019 0.000 1.077 87 V CA -1.003 61.283 62.300 -0.023 0.000 0.910 87 V CB 2.053 33.859 31.823 -0.030 0.000 1.008 87 V HN 0.098 nan 8.190 nan 0.000 0.424 88 A N 3.881 126.690 122.820 -0.018 0.000 2.355 88 A HA 0.928 5.247 4.320 -0.001 0.000 0.317 88 A C -1.124 176.457 177.584 -0.006 0.000 1.094 88 A CA -0.608 51.421 52.037 -0.013 0.000 0.764 88 A CB 1.877 20.865 19.000 -0.020 0.000 1.230 88 A HN 0.757 nan 8.150 nan 0.000 0.448 89 V N 3.379 123.297 119.914 0.007 0.000 2.407 89 V HA 0.310 4.430 4.120 -0.001 0.000 0.291 89 V C -0.545 175.568 176.094 0.032 0.000 1.018 89 V CA -0.949 61.368 62.300 0.029 0.000 0.842 89 V CB 1.643 33.496 31.823 0.050 0.000 0.996 89 V HN 0.856 nan 8.190 nan 0.000 0.426 90 N N 3.158 121.878 118.700 0.032 0.000 2.500 90 N HA 0.222 4.962 4.740 -0.001 0.000 0.236 90 N C 0.161 175.685 175.510 0.023 0.000 1.022 90 N CA -0.176 52.886 53.050 0.021 0.000 0.935 90 N CB 1.583 40.076 38.487 0.010 0.000 1.147 90 N HN 0.701 nan 8.380 nan 0.000 0.512 91 C N 0.446 119.751 119.300 0.008 0.000 3.230 91 C HA 0.297 4.756 4.460 -0.001 0.000 0.300 91 C C 1.430 176.401 174.990 -0.032 0.000 1.292 91 C CA -0.492 58.505 59.018 -0.035 0.000 1.707 91 C CB -0.794 26.902 27.740 -0.073 0.000 2.181 91 C HN 0.706 nan 8.230 nan 0.000 0.655 92 A N 1.153 123.968 122.820 -0.008 0.000 2.524 92 A HA 0.526 4.845 4.320 -0.001 0.000 0.250 92 A C 0.546 178.129 177.584 -0.002 0.000 1.078 92 A CA 1.187 53.224 52.037 0.000 0.000 0.761 92 A CB -0.373 18.633 19.000 0.011 0.000 1.012 92 A HN 0.756 nan 8.150 nan 0.000 0.500 93 G N 0.798 109.603 108.800 0.007 0.000 2.547 93 G HA2 0.565 4.524 3.960 -0.001 0.000 0.291 93 G HA3 0.565 4.524 3.960 -0.001 0.000 0.291 93 G C -0.901 174.027 174.900 0.048 0.000 1.471 93 G CA -0.127 44.989 45.100 0.027 0.000 0.798 93 G HN 1.489 nan 8.290 nan 0.000 0.504 94 I N -1.990 118.628 120.570 0.080 0.000 2.934 94 I HA 0.973 5.143 4.170 -0.001 0.000 0.306 94 I C -0.124 176.078 176.117 0.142 0.000 1.110 94 I CA -1.495 59.849 61.300 0.073 0.000 1.019 94 I CB 2.344 40.368 38.000 0.040 0.000 1.227 94 I HN 0.963 nan 8.210 nan 0.000 0.434 95 A N 3.023 125.859 122.820 0.028 0.000 2.454 95 A HA 0.934 5.253 4.320 -0.001 0.000 0.302 95 A C -0.748 176.792 177.584 -0.074 0.000 1.079 95 A CA -0.469 51.511 52.037 -0.095 0.000 0.731 95 A CB 1.947 20.706 19.000 -0.400 0.000 1.299 95 A HN 1.485 nan 8.150 nan 0.000 0.413 96 V N -2.737 117.134 119.914 -0.071 0.000 3.147 96 V HA 0.948 5.068 4.120 -0.001 0.000 0.306 96 V C -0.383 175.676 176.094 -0.059 0.000 1.209 96 V CA -0.357 61.912 62.300 -0.050 0.000 1.023 96 V CB 1.509 33.325 31.823 -0.013 0.000 1.059 96 V HN 2.113 nan 8.190 nan 0.000 0.435 97 A N 3.927 126.707 122.820 -0.068 0.000 2.360 97 A HA 0.911 5.231 4.320 -0.001 0.000 0.309 97 A C -0.744 176.789 177.584 -0.085 0.000 1.311 97 A CA -0.399 51.600 52.037 -0.063 0.000 0.805 97 A CB 0.010 18.964 19.000 -0.077 0.000 1.144 97 A HN 0.974 nan 8.150 nan 0.000 0.486 98 I N 2.245 122.780 120.570 -0.058 0.000 2.548 98 I HA 0.247 4.417 4.170 -0.001 0.000 0.287 98 I C -0.139 175.986 176.117 0.013 0.000 1.103 98 I CA -0.567 60.651 61.300 -0.136 0.000 1.049 98 I CB 2.352 40.123 38.000 -0.383 0.000 1.232 98 I HN 0.530 nan 8.210 nan 0.000 0.429 99 K N 2.852 123.225 120.400 -0.044 0.000 2.276 99 K HA 0.208 4.527 4.320 -0.001 0.000 0.259 99 K C 0.949 177.674 176.600 0.209 0.000 1.001 99 K CA -0.176 56.150 56.287 0.065 0.000 0.927 99 K CB 0.844 33.341 32.500 -0.005 0.000 0.969 99 K HN 0.548 nan 8.250 nan 0.000 0.490 100 T N 0.609 115.295 114.554 0.220 0.000 2.788 100 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 100 T C -0.219 174.637 174.700 0.261 0.000 1.044 100 T CA 1.446 63.678 62.100 0.221 0.000 1.139 100 T CB -0.159 68.788 68.868 0.132 0.000 0.867 100 T HN 0.475 nan 8.240 nan 0.000 0.454 101 Y N 1.174 121.541 120.300 0.111 0.000 2.315 101 Y HA 0.329 4.879 4.550 -0.000 0.000 0.324 101 Y C -0.638 175.351 175.900 0.148 0.000 1.062 101 Y CA -1.395 56.769 58.100 0.108 0.000 1.159 101 Y CB 0.815 39.317 38.460 0.070 0.000 1.145 101 Y HN 0.165 nan 8.280 nan 0.000 0.442 102 H N 6.138 124.996 119.070 -0.353 0.000 2.820 102 H HA 0.171 4.726 4.556 -0.001 0.000 0.278 102 H C 0.571 175.755 175.328 -0.241 0.000 1.142 102 H CA 0.060 55.990 56.048 -0.196 0.000 1.346 102 H CB 0.895 30.558 29.762 -0.166 0.000 1.438 102 H HN 0.936 nan 8.280 nan 0.000 0.473 103 E N 3.868 124.134 120.200 0.110 0.000 2.058 103 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 103 E C 2.031 178.600 176.600 -0.052 0.000 0.997 103 E CA 1.368 57.839 56.400 0.117 0.000 0.801 103 E CB 0.157 29.962 29.700 0.174 0.000 0.746 103 E HN 0.706 nan 8.360 nan 0.000 0.450 104 K N 1.128 121.428 120.400 -0.166 0.000 2.280 104 K HA -0.129 4.191 4.320 -0.001 0.000 0.202 104 K C 1.360 177.806 176.600 -0.257 0.000 1.047 104 K CA 1.308 57.482 56.287 -0.189 0.000 0.942 104 K CB 0.055 32.456 32.500 -0.165 0.000 0.739 104 K HN -0.035 nan 8.250 nan 0.000 0.457 105 K N 0.386 120.532 120.400 -0.424 0.000 2.358 105 K HA 0.124 4.443 4.320 -0.001 0.000 0.200 105 K C -0.586 175.877 176.600 -0.229 0.000 1.030 105 K CA -0.011 56.089 56.287 -0.312 0.000 1.097 105 K CB 0.255 32.526 32.500 -0.381 0.000 0.862 105 K HN 0.200 nan 8.250 nan 0.000 0.534 106 N N 2.454 121.012 118.700 -0.237 0.000 2.714 106 N HA -0.214 4.526 4.740 -0.001 0.000 0.252 106 N C -1.195 174.101 175.510 -0.355 0.000 1.014 106 N CA 0.533 53.457 53.050 -0.209 0.000 0.735 106 N CB -0.704 37.792 38.487 0.015 0.000 0.924 106 N HN 0.292 nan 8.380 nan 0.000 0.540 107 Q N 0.273 119.757 119.800 -0.525 0.000 2.348 107 Q HA 0.484 4.824 4.340 -0.001 0.000 0.265 107 Q C -0.504 175.267 176.000 -0.381 0.000 0.998 107 Q CA -0.625 54.991 55.803 -0.312 0.000 0.831 107 Q CB 2.547 31.201 28.738 -0.141 0.000 1.251 107 Q HN 0.178 nan 8.270 nan 0.000 0.456 108 V N 3.689 123.510 119.914 -0.155 0.000 2.686 108 V HA 0.024 4.143 4.120 -0.001 0.000 0.295 108 V C 0.080 176.227 176.094 0.089 0.000 1.055 108 V CA -0.188 62.143 62.300 0.052 0.000 1.050 108 V CB 0.919 32.841 31.823 0.166 0.000 0.984 108 V HN 0.779 nan 8.190 nan 0.000 0.482 109 H N 4.322 123.412 119.070 0.034 0.000 3.034 109 H HA 0.056 4.612 4.556 -0.000 0.000 0.324 109 H C 0.356 175.712 175.328 0.046 0.000 1.015 109 H CA 0.780 56.855 56.048 0.045 0.000 1.429 109 H CB 0.765 30.567 29.762 0.067 0.000 1.429 109 H HN 0.951 nan 8.280 nan 0.000 0.585 110 T N 2.045 116.734 114.554 0.226 0.000 2.868 110 T HA 0.055 4.405 4.350 -0.001 0.000 0.292 110 T C 1.597 176.471 174.700 0.291 0.000 1.028 110 T CA -0.840 61.379 62.100 0.199 0.000 1.059 110 T CB 1.041 69.971 68.868 0.103 0.000 0.991 110 T HN 0.463 nan 8.240 nan 0.000 0.531 111 L N 0.935 122.255 121.223 0.162 0.000 2.093 111 L HA 0.093 4.433 4.340 -0.001 0.000 0.208 111 L C 2.402 179.389 176.870 0.194 0.000 1.085 111 L CA 1.780 56.705 54.840 0.141 0.000 0.755 111 L CB -1.127 40.974 42.059 0.069 0.000 0.904 111 L HN 0.821 nan 8.230 nan 0.000 0.435 112 E N -0.482 119.807 120.200 0.149 0.000 2.150 112 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 112 E C 1.859 178.552 176.600 0.154 0.000 0.985 112 E CA 1.183 57.658 56.400 0.126 0.000 0.814 112 E CB -0.208 29.541 29.700 0.081 0.000 0.752 112 E HN 0.469 nan 8.360 nan 0.000 0.466 113 D N -0.365 120.150 120.400 0.191 0.000 2.178 113 D HA -0.123 4.517 4.640 -0.001 0.000 0.202 113 D C 1.573 178.062 176.300 0.316 0.000 0.974 113 D CA 0.617 54.732 54.000 0.191 0.000 0.841 113 D CB -0.141 40.712 40.800 0.088 0.000 0.953 113 D HN 0.143 nan 8.370 nan 0.000 0.478 114 F N 1.452 121.566 119.950 0.273 0.000 2.146 114 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 114 F C 2.497 178.336 175.800 0.066 0.000 1.096 114 F CA 1.202 59.284 58.000 0.135 0.000 1.275 114 F CB -0.040 38.926 39.000 -0.056 0.000 1.008 114 F HN -0.186 nan 8.300 nan 0.000 0.480 115 Q N 0.748 120.706 119.800 0.262 0.000 2.135 115 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 115 Q C 2.391 178.409 176.000 0.030 0.000 0.981 115 Q CA 1.975 57.854 55.803 0.127 0.000 0.856 115 Q CB -0.395 28.420 28.738 0.128 0.000 0.902 115 Q HN 0.433 nan 8.270 nan 0.000 0.425 116 R N -1.083 119.443 120.500 0.043 0.000 2.075 116 R HA -0.089 4.251 4.340 -0.001 0.000 0.232 116 R C 1.946 178.236 176.300 -0.016 0.000 1.126 116 R CA 1.455 57.566 56.100 0.019 0.000 0.963 116 R CB -0.122 30.199 30.300 0.034 0.000 0.858 116 R HN 0.232 nan 8.270 nan 0.000 0.435 117 V N 1.174 121.061 119.914 -0.045 0.000 2.427 117 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 117 V C 2.304 178.312 176.094 -0.144 0.000 1.051 117 V CA 1.144 63.399 62.300 -0.075 0.000 1.048 117 V CB -0.355 31.425 31.823 -0.071 0.000 0.666 117 V HN 0.296 nan 8.190 nan 0.000 0.456 118 I N 0.837 121.268 120.570 -0.231 0.000 2.179 118 I HA -0.187 3.983 4.170 -0.001 0.000 0.242 118 I C 2.313 178.372 176.117 -0.096 0.000 1.088 118 I CA 1.571 62.745 61.300 -0.210 0.000 1.357 118 I CB -1.558 36.306 38.000 -0.227 0.000 1.051 118 I HN 0.367 nan 8.210 nan 0.000 0.409 119 N N 0.657 119.325 118.700 -0.055 0.000 2.106 119 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 119 N C 2.051 177.553 175.510 -0.013 0.000 1.029 119 N CA 1.071 54.111 53.050 -0.017 0.000 0.848 119 N CB -0.515 37.972 38.487 0.000 0.000 1.007 119 N HN 0.162 nan 8.380 nan 0.000 0.423 120 V N 1.643 121.547 119.914 -0.017 0.000 2.307 120 V HA -0.148 3.972 4.120 -0.001 0.000 0.245 120 V C 1.701 177.785 176.094 -0.016 0.000 1.045 120 V CA 1.477 63.773 62.300 -0.007 0.000 1.024 120 V CB -0.420 31.403 31.823 0.001 0.000 0.651 120 V HN 0.284 nan 8.190 nan 0.000 0.449 121 N N -0.553 118.121 118.700 -0.042 0.000 2.251 121 N HA 0.005 4.745 4.740 -0.001 0.000 0.181 121 N C 1.444 176.917 175.510 -0.062 0.000 1.019 121 N CA 0.882 53.895 53.050 -0.062 0.000 0.862 121 N CB -0.099 38.318 38.487 -0.117 0.000 0.992 121 N HN 0.370 nan 8.380 nan 0.000 0.429 122 L N 0.380 121.563 121.223 -0.066 0.000 2.265 122 L HA 0.334 4.674 4.340 -0.001 0.000 0.195 122 L C 1.762 178.643 176.870 0.019 0.000 1.083 122 L CA 0.987 55.799 54.840 -0.046 0.000 0.798 122 L CB -0.536 41.472 42.059 -0.086 0.000 0.989 122 L HN -0.029 nan 8.230 nan 0.000 0.472 123 I N -0.029 120.549 120.570 0.014 0.000 2.315 123 I HA -0.151 4.019 4.170 -0.001 0.000 0.248 123 I C 2.384 178.556 176.117 0.092 0.000 1.117 123 I CA 1.219 62.559 61.300 0.066 0.000 1.404 123 I CB -0.924 37.098 38.000 0.036 0.000 1.071 123 I HN 0.438 nan 8.210 nan 0.000 0.419 124 G N 0.134 108.960 108.800 0.043 0.000 2.421 124 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.216 124 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.216 124 G C 1.673 176.593 174.900 0.033 0.000 1.171 124 G CA 1.355 46.474 45.100 0.031 0.000 0.775 124 G HN 0.248 nan 8.290 nan 0.000 0.543 125 T N 0.553 115.129 114.554 0.037 0.000 2.746 125 T HA -0.117 4.232 4.350 -0.001 0.000 0.267 125 T C 1.925 176.659 174.700 0.058 0.000 1.039 125 T CA 1.147 63.267 62.100 0.033 0.000 1.142 125 T CB -0.277 68.605 68.868 0.025 0.000 0.866 125 T HN 0.230 nan 8.240 nan 0.000 0.444 126 F N 2.544 122.478 119.950 -0.027 0.000 2.171 126 F HA -0.079 4.447 4.527 -0.001 0.000 0.300 126 F C 2.183 177.973 175.800 -0.016 0.000 1.090 126 F CA 1.103 59.090 58.000 -0.021 0.000 1.293 126 F CB -0.422 38.565 39.000 -0.022 0.000 1.013 126 F HN 0.068 nan 8.300 nan 0.000 0.486 127 N N 0.255 118.953 118.700 -0.003 0.000 2.104 127 N HA -0.169 4.571 4.740 -0.001 0.000 0.190 127 N C 1.725 177.149 175.510 -0.145 0.000 1.024 127 N CA 1.892 54.897 53.050 -0.074 0.000 0.853 127 N CB -0.443 38.050 38.487 0.011 0.000 1.008 127 N HN 0.211 nan 8.380 nan 0.000 0.424 128 V N 0.779 120.631 119.914 -0.104 0.000 2.379 128 V HA -0.129 3.991 4.120 -0.001 0.000 0.245 128 V C 2.288 178.291 176.094 -0.152 0.000 1.044 128 V CA 1.174 63.414 62.300 -0.099 0.000 1.036 128 V CB -0.414 31.377 31.823 -0.053 0.000 0.664 128 V HN 0.305 nan 8.190 nan 0.000 0.453 129 I N 0.817 121.264 120.570 -0.205 0.000 2.127 129 I HA -0.316 3.853 4.170 -0.001 0.000 0.241 129 I C 2.865 178.799 176.117 -0.305 0.000 1.075 129 I CA 2.328 63.490 61.300 -0.230 0.000 1.334 129 I CB -0.528 37.335 38.000 -0.228 0.000 1.040 129 I HN 0.401 nan 8.210 nan 0.000 0.405 130 R N 1.539 121.724 120.500 -0.525 0.000 2.075 130 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 130 R C 2.104 178.265 176.300 -0.231 0.000 1.126 130 R CA 1.438 57.258 56.100 -0.466 0.000 0.963 130 R CB -0.736 29.170 30.300 -0.656 0.000 0.858 130 R HN 0.337 nan 8.270 nan 0.000 0.435 131 L N 0.824 121.930 121.223 -0.196 0.000 2.131 131 L HA -0.025 4.315 4.340 -0.001 0.000 0.206 131 L C 2.566 179.383 176.870 -0.087 0.000 1.087 131 L CA 0.389 55.161 54.840 -0.113 0.000 0.767 131 L CB -0.239 41.766 42.059 -0.090 0.000 0.917 131 L HN 0.071 nan 8.230 nan 0.000 0.441 132 V N 0.032 119.890 119.914 -0.094 0.000 2.548 132 V HA -0.199 3.921 4.120 -0.001 0.000 0.249 132 V C 2.618 178.675 176.094 -0.062 0.000 1.055 132 V CA 1.573 63.835 62.300 -0.064 0.000 1.065 132 V CB 0.029 31.818 31.823 -0.056 0.000 0.681 132 V HN 0.421 nan 8.190 nan 0.000 0.462 133 A N 0.100 122.872 122.820 -0.080 0.000 1.883 133 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 133 A C 2.367 179.923 177.584 -0.047 0.000 1.186 133 A CA 1.983 53.982 52.037 -0.063 0.000 0.624 133 A CB -1.366 17.588 19.000 -0.076 0.000 0.822 133 A HN 0.599 nan 8.150 nan 0.000 0.444 134 G N -0.742 108.027 108.800 -0.052 0.000 2.422 134 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.218 134 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.218 134 G C 1.486 176.369 174.900 -0.027 0.000 1.146 134 G CA 1.267 46.345 45.100 -0.036 0.000 0.769 134 G HN 0.336 nan 8.290 nan 0.000 0.547 135 V N 1.013 120.910 119.914 -0.029 0.000 2.307 135 V HA -0.159 3.961 4.120 -0.001 0.000 0.245 135 V C 2.870 178.956 176.094 -0.014 0.000 1.045 135 V CA 1.975 64.264 62.300 -0.018 0.000 1.024 135 V CB -0.436 31.378 31.823 -0.016 0.000 0.651 135 V HN 0.356 nan 8.190 nan 0.000 0.449 136 M N 0.583 120.173 119.600 -0.018 0.000 2.202 136 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 136 M C 2.163 178.456 176.300 -0.012 0.000 1.063 136 M CA 1.922 57.213 55.300 -0.013 0.000 1.097 136 M CB -0.808 31.781 32.600 -0.018 0.000 1.382 136 M HN 0.487 nan 8.290 nan 0.000 0.413 137 G N -0.571 108.220 108.800 -0.014 0.000 2.535 137 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 137 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 137 G C 1.451 176.347 174.900 -0.007 0.000 1.122 137 G CA 0.429 45.522 45.100 -0.011 0.000 0.769 137 G HN 0.344 nan 8.290 nan 0.000 0.549 138 Q N 0.433 120.229 119.800 -0.007 0.000 2.425 138 Q HA 0.082 4.421 4.340 -0.001 0.000 0.204 138 Q C 0.446 176.446 176.000 -0.001 0.000 0.933 138 Q CA -0.076 55.725 55.803 -0.004 0.000 0.939 138 Q CB -0.048 28.688 28.738 -0.005 0.000 1.044 138 Q HN 0.395 nan 8.270 nan 0.000 0.513 139 N N 1.586 120.286 118.700 -0.001 0.000 2.482 139 N HA 0.014 4.754 4.740 -0.001 0.000 0.260 139 N C -0.007 175.504 175.510 0.001 0.000 1.236 139 N CA 0.197 53.248 53.050 0.002 0.000 0.938 139 N CB 0.695 39.183 38.487 0.002 0.000 1.128 139 N HN 0.087 nan 8.380 nan 0.000 0.448 140 E N 1.626 121.828 120.200 0.003 0.000 2.383 140 E HA 0.120 4.469 4.350 -0.001 0.000 0.264 140 E C -1.891 174.711 176.600 0.003 0.000 1.050 140 E CA -1.241 55.161 56.400 0.003 0.000 0.896 140 E CB 0.376 30.078 29.700 0.003 0.000 0.982 140 E HN 0.379 nan 8.360 nan 0.000 0.424 141 P HA -0.040 nan 4.420 nan 0.000 0.271 141 P C -0.703 176.600 177.300 0.004 0.000 1.218 141 P CA -0.297 62.806 63.100 0.004 0.000 0.780 141 P CB 0.623 32.326 31.700 0.005 0.000 0.901 142 D N 1.684 122.087 120.400 0.005 0.000 2.314 142 D HA -0.059 4.580 4.640 -0.001 0.000 0.252 142 D C 1.201 177.505 176.300 0.006 0.000 1.295 142 D CA 0.081 54.084 54.000 0.005 0.000 0.995 142 D CB -0.042 40.761 40.800 0.004 0.000 1.125 142 D HN 0.360 nan 8.370 nan 0.000 0.537 143 Q N -1.228 118.576 119.800 0.006 0.000 2.291 143 Q HA 0.036 4.375 4.340 -0.001 0.000 0.205 143 Q C 1.784 177.789 176.000 0.010 0.000 0.970 143 Q CA 1.311 57.118 55.803 0.006 0.000 0.876 143 Q CB -0.164 28.577 28.738 0.004 0.000 0.935 143 Q HN 0.718 nan 8.270 nan 0.000 0.455 144 G N -1.069 107.739 108.800 0.013 0.000 3.141 144 G HA2 0.278 4.237 3.960 -0.001 0.000 0.218 144 G HA3 0.278 4.237 3.960 -0.001 0.000 0.218 144 G C 0.820 175.734 174.900 0.024 0.000 1.170 144 G CA 0.228 45.341 45.100 0.021 0.000 0.769 144 G HN 0.429 nan 8.290 nan 0.000 0.546 145 G N -0.808 108.002 108.800 0.016 0.000 2.176 145 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 145 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 145 G C 0.308 175.215 174.900 0.011 0.000 0.979 145 G CA 0.379 45.488 45.100 0.014 0.000 0.641 145 G HN 0.750 nan 8.290 nan 0.000 0.530 146 Q N 0.007 119.814 119.800 0.011 0.000 2.267 146 Q HA 0.612 4.951 4.340 -0.001 0.000 0.255 146 Q C 1.371 177.372 176.000 0.002 0.000 0.923 146 Q CA -0.632 55.175 55.803 0.006 0.000 0.925 146 Q CB 0.455 29.198 28.738 0.008 0.000 1.195 146 Q HN 0.447 nan 8.270 nan 0.000 0.417 147 R N 2.078 122.577 120.500 -0.002 0.000 2.307 147 R HA 0.298 4.637 4.340 -0.001 0.000 0.200 147 R C 0.119 176.414 176.300 -0.007 0.000 0.893 147 R CA 0.430 56.528 56.100 -0.004 0.000 1.042 147 R CB 1.203 31.501 30.300 -0.005 0.000 1.059 147 R HN 0.754 nan 8.270 nan 0.000 0.530 148 G N -0.313 108.482 108.800 -0.010 0.000 2.356 148 G HA2 0.378 4.338 3.960 -0.001 0.000 0.294 148 G HA3 0.378 4.338 3.960 -0.001 0.000 0.294 148 G C -1.827 173.063 174.900 -0.017 0.000 1.423 148 G CA -0.587 44.505 45.100 -0.014 0.000 0.806 148 G HN -0.097 nan 8.290 nan 0.000 0.527 149 V N 0.443 120.345 119.914 -0.021 0.000 2.686 149 V HA 0.612 4.731 4.120 -0.001 0.000 0.306 149 V C -0.453 175.626 176.094 -0.025 0.000 1.065 149 V CA -0.561 61.724 62.300 -0.024 0.000 0.894 149 V CB 1.730 33.537 31.823 -0.027 0.000 1.004 149 V HN 0.703 nan 8.190 nan 0.000 0.424 150 I N 5.161 125.716 120.570 -0.025 0.000 2.433 150 I HA 0.560 4.730 4.170 -0.001 0.000 0.292 150 I C -0.898 175.208 176.117 -0.019 0.000 1.001 150 I CA -0.480 60.807 61.300 -0.023 0.000 1.119 150 I CB 2.033 40.017 38.000 -0.026 0.000 1.289 150 I HN 0.447 nan 8.210 nan 0.000 0.438 151 I N 6.294 126.856 120.570 -0.013 0.000 2.436 151 I HA 0.363 4.533 4.170 -0.001 0.000 0.289 151 I C -0.581 175.545 176.117 0.016 0.000 1.010 151 I CA -0.631 60.664 61.300 -0.008 0.000 1.098 151 I CB 1.486 39.469 38.000 -0.028 0.000 1.266 151 I HN 0.529 nan 8.210 nan 0.000 0.434 152 N N 3.631 122.344 118.700 0.023 0.000 2.404 152 N HA 0.488 5.228 4.740 -0.001 0.000 0.297 152 N C -0.833 174.713 175.510 0.060 0.000 1.163 152 N CA -0.587 52.483 53.050 0.033 0.000 0.864 152 N CB 2.069 40.568 38.487 0.020 0.000 1.247 152 N HN 0.396 nan 8.380 nan 0.000 0.510 153 T N 0.492 115.078 114.554 0.052 0.000 2.821 153 T HA 0.551 4.900 4.350 -0.001 0.000 0.307 153 T C 0.594 175.289 174.700 -0.008 0.000 1.034 153 T CA -0.579 61.555 62.100 0.057 0.000 0.953 153 T CB 1.191 70.073 68.868 0.023 0.000 0.968 153 T HN 0.589 nan 8.240 nan 0.000 0.462 154 A N 2.996 125.815 122.820 -0.001 0.000 3.763 154 A HA 0.926 5.246 4.320 -0.001 0.000 0.173 154 A C 0.633 178.184 177.584 -0.055 0.000 1.783 154 A CA -0.356 51.639 52.037 -0.070 0.000 1.617 154 A CB 0.057 19.020 19.000 -0.061 0.000 1.579 154 A HN 0.835 nan 8.150 nan 0.000 0.614 155 S N -3.373 112.309 115.700 -0.029 0.000 2.622 155 S HA 0.270 4.740 4.470 -0.001 0.000 0.275 155 S C 0.293 174.954 174.600 0.102 0.000 1.112 155 S CA 0.102 58.342 58.200 0.067 0.000 0.837 155 S CB 0.706 63.978 63.200 0.120 0.000 1.082 155 S HN 1.868 nan 8.310 nan 0.000 0.456 156 V N 1.920 121.957 119.914 0.206 0.000 3.026 156 V HA 0.199 4.319 4.120 -0.001 0.000 0.265 156 V C 2.218 178.421 176.094 0.183 0.000 1.121 156 V CA 2.050 64.522 62.300 0.287 0.000 1.142 156 V CB -1.514 30.462 31.823 0.255 0.000 0.730 156 V HN 1.135 nan 8.190 nan 0.000 0.503 157 A N 0.614 123.509 122.820 0.125 0.000 2.125 157 A HA 0.191 4.510 4.320 -0.001 0.000 0.219 157 A C 2.408 179.951 177.584 -0.068 0.000 1.156 157 A CA 1.601 53.697 52.037 0.098 0.000 0.671 157 A CB -0.733 18.435 19.000 0.279 0.000 0.794 157 A HN 1.004 nan 8.150 nan 0.000 0.459 158 A N -1.553 121.086 122.820 -0.302 0.000 2.070 158 A HA 0.142 4.461 4.320 -0.001 0.000 0.220 158 A C 1.593 178.766 177.584 -0.684 0.000 1.159 158 A CA 1.433 53.109 52.037 -0.601 0.000 0.656 158 A CB -0.477 17.959 19.000 -0.940 0.000 0.800 158 A HN 0.515 nan 8.150 nan 0.000 0.453 159 F N -1.597 118.375 119.950 0.037 0.000 2.619 159 F HA 0.267 4.794 4.527 -0.001 0.000 0.281 159 F C 0.735 176.561 175.800 0.042 0.000 1.065 159 F CA 0.228 58.249 58.000 0.036 0.000 1.304 159 F CB 0.298 39.319 39.000 0.035 0.000 1.059 159 F HN 0.058 nan 8.300 nan 0.000 0.648 160 E N 0.317 120.643 120.200 0.210 0.000 3.646 160 E HA 0.307 4.657 4.350 -0.001 0.000 0.211 160 E C 0.385 177.051 176.600 0.109 0.000 1.034 160 E CA -0.319 56.168 56.400 0.144 0.000 1.341 160 E CB 0.539 30.321 29.700 0.136 0.000 1.202 160 E HN 0.166 nan 8.360 nan 0.000 0.447 161 G N 1.093 109.946 108.800 0.089 0.000 2.321 161 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.237 161 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.237 161 G C 0.052 175.005 174.900 0.088 0.000 1.282 161 G CA -0.101 45.055 45.100 0.092 0.000 0.886 161 G HN 0.177 nan 8.290 nan 0.000 0.528 162 Q N 0.084 119.936 119.800 0.087 0.000 2.237 162 Q HA 0.331 4.671 4.340 -0.001 0.000 0.219 162 Q C 0.310 176.350 176.000 0.067 0.000 0.999 162 Q CA -0.981 54.865 55.803 0.072 0.000 0.959 162 Q CB 1.502 30.278 28.738 0.063 0.000 1.173 162 Q HN 0.350 nan 8.270 nan 0.000 0.527 163 V N 1.018 120.966 119.914 0.057 0.000 2.720 163 V HA 0.014 4.133 4.120 -0.001 0.000 0.307 163 V C 1.296 177.412 176.094 0.037 0.000 1.071 163 V CA 2.099 64.428 62.300 0.049 0.000 1.199 163 V CB 0.043 31.889 31.823 0.038 0.000 0.900 163 V HN 1.122 nan 8.190 nan 0.000 0.494 164 G N 3.567 112.394 108.800 0.045 0.000 2.195 164 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.246 164 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.246 164 G C 0.512 175.457 174.900 0.076 0.000 0.984 164 G CA 0.438 45.557 45.100 0.032 0.000 0.633 164 G HN 0.685 nan 8.290 nan 0.000 0.525 165 Q N -0.128 119.731 119.800 0.099 0.000 2.204 165 Q HA 0.598 4.938 4.340 -0.001 0.000 0.209 165 Q C 2.446 178.552 176.000 0.178 0.000 0.861 165 Q CA 0.441 56.328 55.803 0.139 0.000 0.971 165 Q CB 0.563 29.385 28.738 0.139 0.000 1.095 165 Q HN 0.636 nan 8.270 nan 0.000 0.486 166 A N 1.294 124.225 122.820 0.185 0.000 1.873 166 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 166 A C 2.243 179.958 177.584 0.218 0.000 1.193 166 A CA 2.024 54.176 52.037 0.192 0.000 0.629 166 A CB -0.594 18.512 19.000 0.177 0.000 0.826 166 A HN 0.441 nan 8.150 nan 0.000 0.447 167 A N -1.990 120.972 122.820 0.236 0.000 1.898 167 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 167 A C 2.159 179.676 177.584 -0.111 0.000 1.181 167 A CA 1.652 53.629 52.037 -0.100 0.000 0.620 167 A CB -0.811 18.199 19.000 0.017 0.000 0.819 167 A HN 0.707 nan 8.150 nan 0.000 0.442 168 Y N 1.295 121.554 120.300 -0.069 0.000 2.128 168 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 168 Y C 2.772 178.622 175.900 -0.082 0.000 1.154 168 Y CA 1.910 59.965 58.100 -0.075 0.000 1.149 168 Y CB -0.403 38.039 38.460 -0.030 0.000 0.976 168 Y HN 0.302 nan 8.280 nan 0.000 0.505 169 S N 0.102 115.823 115.700 0.035 0.000 2.399 169 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 169 S C 2.232 176.758 174.600 -0.124 0.000 1.022 169 S CA 0.884 59.043 58.200 -0.068 0.000 0.983 169 S CB -0.718 62.497 63.200 0.026 0.000 0.803 169 S HN 0.625 nan 8.310 nan 0.000 0.480 170 A N 1.871 124.646 122.820 -0.075 0.000 1.902 170 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 170 A C 2.372 179.851 177.584 -0.175 0.000 1.181 170 A CA 1.973 53.963 52.037 -0.079 0.000 0.623 170 A CB -1.014 17.997 19.000 0.018 0.000 0.818 170 A HN 0.624 nan 8.150 nan 0.000 0.443 171 S N -0.305 115.236 115.700 -0.266 0.000 2.382 171 S HA -0.160 4.309 4.470 -0.001 0.000 0.228 171 S C 1.794 176.236 174.600 -0.263 0.000 1.027 171 S CA 1.451 59.492 58.200 -0.265 0.000 0.991 171 S CB -0.233 62.794 63.200 -0.289 0.000 0.823 171 S HN 0.436 nan 8.310 nan 0.000 0.469 172 K N 1.282 121.469 120.400 -0.354 0.000 2.228 172 K HA 0.193 4.513 4.320 -0.001 0.000 0.202 172 K C 2.343 178.779 176.600 -0.273 0.000 1.051 172 K CA 1.033 57.115 56.287 -0.341 0.000 0.960 172 K CB -1.260 30.962 32.500 -0.463 0.000 0.743 172 K HN 0.529 nan 8.250 nan 0.000 0.458 173 G N 0.976 109.624 108.800 -0.254 0.000 2.408 173 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.217 173 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.217 173 G C 1.656 176.470 174.900 -0.144 0.000 1.150 173 G CA 0.991 45.960 45.100 -0.219 0.000 0.776 173 G HN 0.402 nan 8.290 nan 0.000 0.542 174 G N 1.018 109.740 108.800 -0.130 0.000 2.408 174 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 174 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 174 G C 1.755 176.608 174.900 -0.078 0.000 1.150 174 G CA 0.737 45.780 45.100 -0.095 0.000 0.776 174 G HN 0.439 nan 8.290 nan 0.000 0.542 175 I N 0.346 120.860 120.570 -0.093 0.000 2.226 175 I HA -0.169 4.000 4.170 -0.001 0.000 0.245 175 I C 2.781 178.874 176.117 -0.039 0.000 1.100 175 I CA 0.502 61.769 61.300 -0.055 0.000 1.374 175 I CB -0.259 37.698 38.000 -0.072 0.000 1.057 175 I HN 0.024 nan 8.210 nan 0.000 0.413 176 V N 1.021 120.894 119.914 -0.069 0.000 2.287 176 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 176 V C 2.602 178.696 176.094 -0.000 0.000 1.053 176 V CA 2.327 64.614 62.300 -0.023 0.000 1.027 176 V CB -1.482 30.298 31.823 -0.071 0.000 0.646 176 V HN 0.593 nan 8.190 nan 0.000 0.447 177 G N 0.462 109.248 108.800 -0.024 0.000 2.442 177 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 177 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 177 G C 1.453 176.349 174.900 -0.007 0.000 1.141 177 G CA 1.249 46.342 45.100 -0.012 0.000 0.763 177 G HN 0.653 nan 8.290 nan 0.000 0.554 178 M N -0.244 119.351 119.600 -0.010 0.000 2.495 178 M HA 0.310 4.790 4.480 -0.001 0.000 0.237 178 M C 1.773 178.091 176.300 0.031 0.000 1.131 178 M CA 0.813 56.117 55.300 0.006 0.000 1.032 178 M CB -0.207 32.398 32.600 0.009 0.000 1.513 178 M HN -0.097 nan 8.290 nan 0.000 0.488 179 T N 2.158 116.726 114.554 0.024 0.000 2.674 179 T HA -0.101 4.249 4.350 -0.001 0.000 0.265 179 T C 1.689 176.400 174.700 0.019 0.000 1.039 179 T CA 1.669 63.785 62.100 0.026 0.000 1.150 179 T CB -0.198 68.685 68.868 0.026 0.000 0.864 179 T HN 0.417 nan 8.240 nan 0.000 0.427 180 L N 2.528 123.760 121.223 0.015 0.000 2.027 180 L HA 0.031 4.371 4.340 -0.001 0.000 0.206 180 L C -0.804 176.071 176.870 0.008 0.000 1.074 180 L CA 1.785 56.628 54.840 0.005 0.000 0.745 180 L CB -1.225 40.836 42.059 0.004 0.000 0.898 180 L HN 0.127 nan 8.230 nan 0.000 0.433 181 P HA -0.145 nan 4.420 nan 0.000 0.218 181 P C 2.068 179.387 177.300 0.031 0.000 1.149 181 P CA 1.677 64.787 63.100 0.017 0.000 0.817 181 P CB -0.022 31.685 31.700 0.012 0.000 0.785 182 I N 0.008 120.606 120.570 0.047 0.000 2.252 182 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 182 I C 2.569 178.701 176.117 0.026 0.000 1.102 182 I CA 1.260 62.596 61.300 0.060 0.000 1.385 182 I CB -0.823 37.231 38.000 0.091 0.000 1.064 182 I HN -0.103 nan 8.210 nan 0.000 0.414 183 A N 0.972 123.798 122.820 0.011 0.000 1.933 183 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 183 A C 2.391 179.968 177.584 -0.011 0.000 1.175 183 A CA 1.513 53.545 52.037 -0.009 0.000 0.628 183 A CB -0.522 18.465 19.000 -0.023 0.000 0.814 183 A HN 0.325 nan 8.150 nan 0.000 0.444 184 R N -0.587 119.910 120.500 -0.005 0.000 2.073 184 R HA -0.084 4.256 4.340 -0.001 0.000 0.229 184 R C 1.624 177.925 176.300 0.002 0.000 1.120 184 R CA 1.298 57.395 56.100 -0.006 0.000 0.967 184 R CB -0.342 29.956 30.300 -0.003 0.000 0.862 184 R HN 0.424 nan 8.270 nan 0.000 0.436 185 D N 0.705 121.113 120.400 0.012 0.000 2.123 185 D HA -0.126 4.513 4.640 -0.001 0.000 0.196 185 D C 1.629 177.935 176.300 0.009 0.000 0.992 185 D CA 1.197 55.208 54.000 0.018 0.000 0.833 185 D CB 0.054 40.875 40.800 0.036 0.000 0.954 185 D HN 0.187 nan 8.370 nan 0.000 0.455 186 L N 0.015 121.240 121.223 0.004 0.000 2.592 186 L HA 0.236 4.576 4.340 -0.001 0.000 0.227 186 L C 2.199 179.064 176.870 -0.008 0.000 1.127 186 L CA -0.015 54.823 54.840 -0.004 0.000 0.884 186 L CB -0.074 41.980 42.059 -0.009 0.000 1.065 186 L HN -0.081 nan 8.230 nan 0.000 0.457 187 A N 1.526 124.341 122.820 -0.009 0.000 1.908 187 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 187 A C -0.021 177.560 177.584 -0.006 0.000 1.181 187 A CA 1.549 53.578 52.037 -0.012 0.000 0.627 187 A CB -1.616 17.375 19.000 -0.015 0.000 0.818 187 A HN 0.296 nan 8.150 nan 0.000 0.445 188 P HA -0.100 nan 4.420 nan 0.000 0.222 188 P C 1.143 178.443 177.300 -0.000 0.000 1.147 188 P CA 1.135 64.236 63.100 0.000 0.000 0.790 188 P CB -0.248 31.453 31.700 0.002 0.000 0.780 189 I N -6.227 114.341 120.570 -0.002 0.000 3.928 189 I HA 0.504 4.674 4.170 -0.001 0.000 0.335 189 I C 0.810 176.925 176.117 -0.004 0.000 1.325 189 I CA 0.170 61.468 61.300 -0.003 0.000 1.107 189 I CB -0.570 37.427 38.000 -0.005 0.000 1.014 189 I HN -0.033 nan 8.210 nan 0.000 0.400 190 G N 2.728 111.525 108.800 -0.004 0.000 2.212 190 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.255 190 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.255 190 G C -0.253 174.643 174.900 -0.008 0.000 1.062 190 G CA 0.031 45.129 45.100 -0.003 0.000 0.815 190 G HN 0.493 nan 8.290 nan 0.000 0.497 191 I N 0.516 121.078 120.570 -0.013 0.000 2.382 191 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 191 I C 0.918 177.022 176.117 -0.021 0.000 1.002 191 I CA -0.909 60.381 61.300 -0.017 0.000 1.135 191 I CB 1.169 39.157 38.000 -0.019 0.000 1.288 191 I HN 0.055 nan 8.210 nan 0.000 0.448 192 R N 4.522 125.008 120.500 -0.024 0.000 2.539 192 R HA 0.559 4.898 4.340 -0.001 0.000 0.275 192 R C -0.928 175.355 176.300 -0.028 0.000 1.077 192 R CA -0.452 55.629 56.100 -0.031 0.000 1.097 192 R CB 1.307 31.586 30.300 -0.034 0.000 1.018 192 R HN 0.331 nan 8.270 nan 0.000 0.483 193 V N 3.156 123.053 119.914 -0.029 0.000 2.482 193 V HA 0.348 4.468 4.120 -0.001 0.000 0.295 193 V C -0.558 175.525 176.094 -0.019 0.000 1.026 193 V CA -0.719 61.570 62.300 -0.019 0.000 0.856 193 V CB 1.821 33.639 31.823 -0.008 0.000 1.001 193 V HN 0.442 nan 8.190 nan 0.000 0.424 194 V N 3.185 123.089 119.914 -0.017 0.000 2.876 194 V HA 0.663 4.783 4.120 -0.001 0.000 0.312 194 V C -0.113 175.980 176.094 -0.002 0.000 1.085 194 V CA -0.375 61.916 62.300 -0.015 0.000 0.945 194 V CB 2.760 34.566 31.823 -0.029 0.000 1.017 194 V HN 0.855 nan 8.190 nan 0.000 0.428 195 T N 4.720 119.282 114.554 0.013 0.000 2.841 195 T HA 0.675 5.025 4.350 -0.001 0.000 0.283 195 T C -0.489 174.237 174.700 0.043 0.000 1.000 195 T CA -0.199 61.919 62.100 0.031 0.000 0.977 195 T CB 1.232 70.124 68.868 0.041 0.000 0.979 195 T HN 0.386 nan 8.240 nan 0.000 0.446 196 I N 2.339 122.942 120.570 0.055 0.000 2.392 196 I HA 0.589 4.758 4.170 -0.001 0.000 0.295 196 I C 0.241 176.436 176.117 0.129 0.000 0.985 196 I CA -0.891 60.455 61.300 0.076 0.000 1.221 196 I CB 1.475 39.496 38.000 0.035 0.000 1.366 196 I HN 0.662 nan 8.210 nan 0.000 0.467 197 A N 8.246 131.158 122.820 0.153 0.000 2.511 197 A HA 0.650 4.970 4.320 -0.001 0.000 0.340 197 A C -2.610 175.092 177.584 0.197 0.000 1.396 197 A CA -1.556 50.591 52.037 0.183 0.000 0.887 197 A CB -0.155 19.022 19.000 0.295 0.000 1.145 197 A HN 0.316 nan 8.150 nan 0.000 0.497 198 P HA 0.268 nan 4.420 nan 0.000 0.275 198 P C 1.046 178.521 177.300 0.291 0.000 1.228 198 P CA 0.158 63.393 63.100 0.225 0.000 0.786 198 P CB 1.342 33.013 31.700 -0.048 0.000 0.927 199 G N 2.378 111.408 108.800 0.383 0.000 2.751 199 G HA2 0.156 4.115 3.960 -0.001 0.000 0.187 199 G HA3 0.156 4.115 3.960 -0.001 0.000 0.187 199 G C -0.523 174.534 174.900 0.262 0.000 1.733 199 G CA -0.122 45.136 45.100 0.262 0.000 0.898 199 G HN 0.412 nan 8.290 nan 0.000 0.408 200 L N 0.311 121.631 121.223 0.162 0.000 2.319 200 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 200 L C -1.397 175.474 176.870 0.002 0.000 1.005 200 L CA -0.480 54.420 54.840 0.100 0.000 0.828 200 L CB 1.789 43.842 42.059 -0.010 0.000 1.227 200 L HN 0.130 nan 8.230 nan 0.000 0.415 201 F N 1.033 120.976 119.950 -0.011 0.000 2.546 201 F HA 0.545 5.072 4.527 -0.001 0.000 0.320 201 F C 0.545 176.330 175.800 -0.026 0.000 1.076 201 F CA -0.797 57.193 58.000 -0.016 0.000 0.928 201 F CB 2.082 41.070 39.000 -0.020 0.000 1.189 201 F HN 0.418 nan 8.300 nan 0.000 0.465 202 A N 2.259 125.126 122.820 0.078 0.000 2.981 202 A HA 0.477 4.797 4.320 -0.001 0.000 0.280 202 A C 0.172 177.799 177.584 0.071 0.000 1.743 202 A CA 0.158 52.222 52.037 0.045 0.000 1.430 202 A CB -1.354 17.648 19.000 0.003 0.000 1.085 202 A HN 0.710 nan 8.150 nan 0.000 0.597 203 T N -1.695 112.899 114.554 0.066 0.000 2.910 203 T HA 0.611 4.961 4.350 -0.001 0.000 0.287 203 T C -2.203 172.504 174.700 0.011 0.000 1.050 203 T CA -1.861 60.260 62.100 0.034 0.000 1.011 203 T CB 1.480 70.358 68.868 0.017 0.000 1.195 203 T HN 0.004 nan 8.240 nan 0.000 0.540 204 P HA -0.092 nan 4.420 nan 0.000 0.216 204 P C 1.688 178.981 177.300 -0.012 0.000 1.154 204 P CA 0.578 63.673 63.100 -0.009 0.000 0.865 204 P CB -0.082 31.610 31.700 -0.013 0.000 0.789 205 L N -1.954 119.261 121.223 -0.015 0.000 2.051 205 L HA -0.219 4.121 4.340 -0.001 0.000 0.214 205 L C 1.953 178.810 176.870 -0.023 0.000 1.076 205 L CA 2.126 56.951 54.840 -0.025 0.000 0.758 205 L CB -1.029 41.014 42.059 -0.027 0.000 0.890 205 L HN -0.033 nan 8.230 nan 0.000 0.433 206 L N -2.677 118.543 121.223 -0.006 0.000 2.500 206 L HA 0.145 4.484 4.340 -0.001 0.000 0.219 206 L C 1.410 178.279 176.870 -0.002 0.000 1.057 206 L CA 0.698 55.536 54.840 -0.004 0.000 0.854 206 L CB -0.789 41.273 42.059 0.006 0.000 1.078 206 L HN 0.271 nan 8.230 nan 0.000 0.480 213 V N 2.431 122.379 119.914 0.057 0.000 2.302 213 V HA 0.136 4.256 4.120 -0.001 0.000 0.243 213 V C 2.925 179.090 176.094 0.118 0.000 1.036 213 V CA 2.168 64.511 62.300 0.071 0.000 1.020 213 V CB -0.659 31.182 31.823 0.031 0.000 0.657 213 V HN 0.562 nan 8.190 nan 0.000 0.453 214 R N 1.857 122.399 120.500 0.069 0.000 2.075 214 R HA -0.213 4.126 4.340 -0.001 0.000 0.230 214 R C 2.068 178.398 176.300 0.051 0.000 1.140 214 R CA 2.439 58.567 56.100 0.048 0.000 0.928 214 R CB -0.574 29.738 30.300 0.021 0.000 0.834 214 R HN 0.719 nan 8.270 nan 0.000 0.429 215 N N 0.035 118.770 118.700 0.057 0.000 2.550 215 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 215 N C 1.421 176.976 175.510 0.074 0.000 1.110 215 N CA 0.677 53.752 53.050 0.041 0.000 0.912 215 N CB -0.394 38.110 38.487 0.029 0.000 0.968 215 N HN 0.320 nan 8.380 nan 0.000 0.448 216 F N 1.069 121.011 119.950 -0.012 0.000 2.098 216 F HA 0.128 4.654 4.527 -0.001 0.000 0.294 216 F C 1.778 177.572 175.800 -0.009 0.000 1.107 216 F CA 0.960 58.955 58.000 -0.008 0.000 1.234 216 F CB -0.334 38.662 39.000 -0.006 0.000 1.002 216 F HN 0.026 nan 8.300 nan 0.000 0.472 217 L N 0.514 121.656 121.223 -0.135 0.000 1.978 217 L HA -0.329 4.011 4.340 -0.001 0.000 0.218 217 L C 2.854 179.592 176.870 -0.219 0.000 1.075 217 L CA 1.710 56.437 54.840 -0.189 0.000 0.767 217 L CB -1.473 40.569 42.059 -0.029 0.000 0.890 217 L HN 0.312 nan 8.230 nan 0.000 0.434 218 A N -0.920 121.816 122.820 -0.140 0.000 1.948 218 A HA -0.229 4.090 4.320 -0.001 0.000 0.220 218 A C 2.423 179.924 177.584 -0.139 0.000 1.177 218 A CA 2.253 54.217 52.037 -0.123 0.000 0.636 218 A CB -0.684 18.268 19.000 -0.081 0.000 0.815 218 A HN 0.430 nan 8.150 nan 0.000 0.449 219 S N -0.449 115.154 115.700 -0.162 0.000 2.474 219 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 219 S C 1.773 176.265 174.600 -0.179 0.000 0.997 219 S CA 0.981 59.092 58.200 -0.147 0.000 0.949 219 S CB -0.154 62.971 63.200 -0.125 0.000 0.766 219 S HN 0.580 nan 8.310 nan 0.000 0.517 220 Q N 0.549 120.197 119.800 -0.254 0.000 2.425 220 Q HA 0.177 4.517 4.340 -0.001 0.000 0.204 220 Q C 0.134 176.059 176.000 -0.124 0.000 0.933 220 Q CA 0.180 55.854 55.803 -0.216 0.000 0.939 220 Q CB -0.050 28.513 28.738 -0.291 0.000 1.044 220 Q HN 0.311 nan 8.270 nan 0.000 0.513 221 V N 3.220 123.065 119.914 -0.114 0.000 2.455 221 V HA 0.037 4.157 4.120 -0.001 0.000 0.273 221 V C -1.469 174.598 176.094 -0.045 0.000 1.045 221 V CA -0.872 61.377 62.300 -0.084 0.000 0.976 221 V CB 1.019 32.770 31.823 -0.119 0.000 0.993 221 V HN 0.046 nan 8.190 nan 0.000 0.475 222 P HA -0.083 nan 4.420 nan 0.000 0.213 222 P C -0.201 177.187 177.300 0.145 0.000 1.170 222 P CA 1.334 64.465 63.100 0.051 0.000 0.898 222 P CB 0.227 31.961 31.700 0.057 0.000 0.787 223 F N -2.180 117.747 119.950 -0.038 0.000 2.669 223 F HA 0.382 4.909 4.527 -0.001 0.000 0.315 223 F C -2.901 172.876 175.800 -0.039 0.000 1.109 223 F CA -2.606 55.371 58.000 -0.037 0.000 1.028 223 F CB 0.692 39.676 39.000 -0.027 0.000 1.287 223 F HN -0.259 nan 8.300 nan 0.000 0.452 224 P HA 0.132 nan 4.420 nan 0.000 0.269 224 P C -0.595 176.440 177.300 -0.442 0.000 1.209 224 P CA -0.032 62.325 63.100 -1.238 0.000 0.776 224 P CB 1.132 32.315 31.700 -0.862 0.000 0.876 225 S N 2.484 118.055 115.700 -0.216 0.000 4.087 225 S HA 0.282 4.751 4.470 -0.001 0.000 0.213 225 S C 0.057 174.583 174.600 -0.123 0.000 1.415 225 S CA -0.529 57.606 58.200 -0.107 0.000 0.893 225 S CB -1.203 61.989 63.200 -0.014 0.000 1.529 225 S HN 0.489 nan 8.310 nan 0.000 0.457 226 R N 1.226 121.624 120.500 -0.170 0.000 2.728 226 R HA 0.451 4.790 4.340 -0.001 0.000 0.274 226 R C -1.355 174.826 176.300 -0.198 0.000 1.030 226 R CA -1.137 54.868 56.100 -0.158 0.000 0.876 226 R CB 0.366 30.572 30.300 -0.158 0.000 1.259 226 R HN 0.179 nan 8.270 nan 0.000 0.468 227 L N 1.057 122.173 121.223 -0.180 0.000 2.473 227 L HA 0.315 4.655 4.340 -0.001 0.000 0.268 227 L C 1.131 177.774 176.870 -0.379 0.000 1.215 227 L CA 0.158 54.853 54.840 -0.241 0.000 0.823 227 L CB 0.319 42.284 42.059 -0.156 0.000 1.099 227 L HN 0.899 nan 8.230 nan 0.000 0.483 228 G N 0.356 108.717 108.800 -0.731 0.000 2.491 228 G HA2 0.069 4.028 3.960 -0.001 0.000 0.242 228 G HA3 0.069 4.028 3.960 -0.001 0.000 0.242 228 G C -0.627 173.941 174.900 -0.553 0.000 1.266 228 G CA -0.332 44.064 45.100 -1.173 0.000 0.844 228 G HN 0.665 nan 8.290 nan 0.000 0.571 229 D N 1.980 122.264 120.400 -0.194 0.000 2.225 229 D HA 0.251 4.890 4.640 -0.001 0.000 0.248 229 D C -1.364 175.144 176.300 0.348 0.000 1.096 229 D CA -2.239 51.801 54.000 0.066 0.000 0.863 229 D CB 1.917 42.734 40.800 0.028 0.000 1.156 229 D HN -0.024 nan 8.370 nan 0.000 0.450 230 P HA -0.161 nan 4.420 nan 0.000 0.217 230 P C 0.870 178.324 177.300 0.256 0.000 1.148 230 P CA 1.658 64.937 63.100 0.298 0.000 0.834 230 P CB 0.167 31.950 31.700 0.138 0.000 0.783 231 A N -0.433 122.501 122.820 0.191 0.000 2.070 231 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 231 A C 2.052 179.749 177.584 0.189 0.000 1.159 231 A CA 1.461 53.592 52.037 0.156 0.000 0.656 231 A CB -0.968 18.090 19.000 0.096 0.000 0.800 231 A HN 0.232 nan 8.150 nan 0.000 0.453 232 E N -1.713 118.633 120.200 0.242 0.000 2.072 232 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 232 E C 1.789 178.567 176.600 0.296 0.000 0.982 232 E CA 1.268 57.819 56.400 0.252 0.000 0.803 232 E CB -0.304 29.539 29.700 0.238 0.000 0.755 232 E HN 0.814 nan 8.360 nan 0.000 0.453 233 Y N 1.481 121.888 120.300 0.178 0.000 2.145 233 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 233 Y C 2.279 178.189 175.900 0.016 0.000 1.145 233 Y CA 1.526 59.612 58.100 -0.024 0.000 1.148 233 Y CB -0.328 37.938 38.460 -0.322 0.000 0.981 233 Y HN -0.001 nan 8.280 nan 0.000 0.507 234 A N -0.110 122.823 122.820 0.188 0.000 1.908 234 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 234 A C 2.317 179.913 177.584 0.019 0.000 1.181 234 A CA 1.967 54.054 52.037 0.083 0.000 0.627 234 A CB -1.438 17.641 19.000 0.133 0.000 0.818 234 A HN 0.777 nan 8.150 nan 0.000 0.445 235 H N -0.666 118.395 119.070 -0.015 0.000 2.387 235 H HA -0.123 4.432 4.556 -0.000 0.000 0.299 235 H C 1.981 177.268 175.328 -0.069 0.000 1.090 235 H CA 1.871 57.903 56.048 -0.026 0.000 1.332 235 H CB -0.127 29.640 29.762 0.008 0.000 1.386 235 H HN 0.370 nan 8.280 nan 0.000 0.516 236 L N 0.754 121.939 121.223 -0.062 0.000 2.093 236 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 236 L C 2.589 179.303 176.870 -0.261 0.000 1.085 236 L CA 0.996 55.739 54.840 -0.162 0.000 0.755 236 L CB -0.722 41.269 42.059 -0.113 0.000 0.904 236 L HN 0.062 nan 8.230 nan 0.000 0.435 237 V N -0.095 119.615 119.914 -0.340 0.000 2.332 237 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 237 V C 2.599 178.582 176.094 -0.186 0.000 1.055 237 V CA 2.156 64.290 62.300 -0.276 0.000 1.038 237 V CB -0.747 30.919 31.823 -0.263 0.000 0.651 237 V HN 0.688 nan 8.190 nan 0.000 0.450 238 Q N -0.825 118.863 119.800 -0.187 0.000 2.084 238 Q HA -0.261 4.079 4.340 -0.001 0.000 0.202 238 Q C 2.221 178.111 176.000 -0.184 0.000 0.978 238 Q CA 1.838 57.543 55.803 -0.162 0.000 0.844 238 Q CB -0.099 28.541 28.738 -0.162 0.000 0.898 238 Q HN 0.454 nan 8.270 nan 0.000 0.426 239 M N -0.034 119.405 119.600 -0.268 0.000 2.149 239 M HA -0.132 4.348 4.480 -0.001 0.000 0.261 239 M C 2.163 178.391 176.300 -0.120 0.000 1.064 239 M CA 0.948 56.126 55.300 -0.202 0.000 1.102 239 M CB -1.009 31.453 32.600 -0.231 0.000 1.369 239 M HN 0.073 nan 8.290 nan 0.000 0.408 240 V N -0.088 119.753 119.914 -0.122 0.000 2.358 240 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 240 V C 2.351 178.406 176.094 -0.065 0.000 1.047 240 V CA 1.482 63.732 62.300 -0.083 0.000 1.035 240 V CB -0.583 31.183 31.823 -0.094 0.000 0.658 240 V HN 0.384 nan 8.190 nan 0.000 0.452 241 I N -0.075 120.449 120.570 -0.077 0.000 2.226 241 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 241 I C 2.520 178.611 176.117 -0.044 0.000 1.100 241 I CA 1.689 62.955 61.300 -0.056 0.000 1.374 241 I CB -0.370 37.593 38.000 -0.061 0.000 1.057 241 I HN 0.383 nan 8.210 nan 0.000 0.413 242 E N 0.180 120.349 120.200 -0.053 0.000 2.152 242 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 242 E C 0.920 177.509 176.600 -0.017 0.000 0.983 242 E CA 0.251 56.629 56.400 -0.037 0.000 0.818 242 E CB -0.072 29.599 29.700 -0.048 0.000 0.758 242 E HN 0.311 nan 8.360 nan 0.000 0.467 243 N N 1.247 119.939 118.700 -0.014 0.000 2.415 243 N HA 0.028 4.768 4.740 -0.001 0.000 0.246 243 N C -2.128 173.409 175.510 0.046 0.000 1.078 243 N CA -1.514 51.547 53.050 0.018 0.000 0.942 243 N CB 1.237 39.736 38.487 0.018 0.000 1.140 243 N HN -0.153 nan 8.380 nan 0.000 0.501 244 P HA 0.004 nan 4.420 nan 0.000 0.226 244 P C 0.420 177.825 177.300 0.174 0.000 1.153 244 P CA 0.666 63.823 63.100 0.096 0.000 0.777 244 P CB 0.056 31.811 31.700 0.092 0.000 0.794 245 F N -1.259 118.682 119.950 -0.015 0.000 2.678 245 F HA 0.287 4.813 4.527 -0.001 0.000 0.305 245 F C 0.423 176.216 175.800 -0.011 0.000 1.090 245 F CA -0.684 57.309 58.000 -0.011 0.000 1.272 245 F CB 0.184 39.179 39.000 -0.009 0.000 1.060 245 F HN -0.259 nan 8.300 nan 0.000 0.576 246 L N 2.013 123.244 121.223 0.014 0.000 2.278 246 L HA 0.352 4.692 4.340 -0.001 0.000 0.287 246 L C -0.709 176.108 176.870 -0.087 0.000 1.072 246 L CA -0.002 54.814 54.840 -0.040 0.000 0.819 246 L CB -0.066 41.987 42.059 -0.009 0.000 1.176 246 L HN 0.112 nan 8.230 nan 0.000 0.435 247 N N 2.604 121.228 118.700 -0.126 0.000 2.431 247 N HA 0.506 5.246 4.740 -0.001 0.000 0.275 247 N C 0.161 175.615 175.510 -0.094 0.000 1.091 247 N CA 0.272 53.253 53.050 -0.114 0.000 0.922 247 N CB 1.873 40.265 38.487 -0.159 0.000 1.666 247 N HN 0.651 nan 8.380 nan 0.000 0.484 248 G N 1.209 109.975 108.800 -0.057 0.000 2.160 248 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.251 248 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.251 248 G C -0.156 174.730 174.900 -0.023 0.000 1.008 248 G CA 0.871 45.949 45.100 -0.038 0.000 0.724 248 G HN 0.788 nan 8.290 nan 0.000 0.514 249 E N -0.772 119.418 120.200 -0.017 0.000 2.312 249 E HA 0.711 5.061 4.350 -0.001 0.000 0.267 249 E C -0.480 176.132 176.600 0.020 0.000 0.894 249 E CA -0.811 55.588 56.400 -0.002 0.000 0.773 249 E CB 2.186 31.875 29.700 -0.017 0.000 1.241 249 E HN 0.416 nan 8.360 nan 0.000 0.432 250 V N 4.314 124.255 119.914 0.046 0.000 2.417 250 V HA 0.483 4.603 4.120 -0.001 0.000 0.291 250 V C -0.213 175.916 176.094 0.060 0.000 1.024 250 V CA -0.590 61.760 62.300 0.082 0.000 0.861 250 V CB 1.225 33.155 31.823 0.180 0.000 0.985 250 V HN 0.631 nan 8.190 nan 0.000 0.436 251 I N 4.992 125.598 120.570 0.061 0.000 2.389 251 I HA 0.499 4.668 4.170 -0.001 0.000 0.288 251 I C 0.289 176.453 176.117 0.078 0.000 0.999 251 I CA -0.627 60.699 61.300 0.045 0.000 1.129 251 I CB 1.587 39.601 38.000 0.024 0.000 1.288 251 I HN 0.497 nan 8.210 nan 0.000 0.444 252 R N 5.005 125.545 120.500 0.066 0.000 2.438 252 R HA 0.441 4.781 4.340 -0.001 0.000 0.287 252 R C -0.843 175.527 176.300 0.117 0.000 1.077 252 R CA -0.546 55.616 56.100 0.103 0.000 1.034 252 R CB 0.871 31.206 30.300 0.057 0.000 0.993 252 R HN 0.355 nan 8.270 nan 0.000 0.459 253 L N 3.964 125.294 121.223 0.178 0.000 2.454 253 L HA 0.287 4.626 4.340 -0.001 0.000 0.258 253 L C -1.080 175.970 176.870 0.300 0.000 1.025 253 L CA 0.064 55.042 54.840 0.229 0.000 0.901 253 L CB 1.049 43.269 42.059 0.269 0.000 1.210 253 L HN 0.782 nan 8.230 nan 0.000 0.457 254 D N 1.409 121.908 120.400 0.165 0.000 2.619 254 D HA 0.191 4.830 4.640 -0.001 0.000 0.300 254 D C 0.959 177.269 176.300 0.016 0.000 1.502 254 D CA 0.342 54.410 54.000 0.113 0.000 0.865 254 D CB -0.217 40.659 40.800 0.127 0.000 1.343 254 D HN 0.635 nan 8.370 nan 0.000 0.447 255 G N 0.682 109.478 108.800 -0.006 0.000 2.168 255 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.257 255 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.257 255 G C 1.121 176.021 174.900 0.000 0.000 0.997 255 G CA 1.148 46.217 45.100 -0.051 0.000 0.708 255 G HN 1.536 nan 8.290 nan 0.000 0.520 256 A N -2.296 120.538 122.820 0.024 0.000 3.080 256 A HA -0.229 4.091 4.320 -0.001 0.000 0.254 256 A C 0.899 178.496 177.584 0.022 0.000 1.277 256 A CA 1.512 53.567 52.037 0.030 0.000 1.065 256 A CB -1.963 17.063 19.000 0.043 0.000 1.160 256 A HN 1.981 nan 8.150 nan 0.000 0.886 257 I N 0.554 121.133 120.570 0.016 0.000 2.754 257 I HA 0.272 4.442 4.170 -0.001 0.000 0.285 257 I C 0.452 176.587 176.117 0.030 0.000 1.166 257 I CA -0.020 61.287 61.300 0.012 0.000 1.417 257 I CB 0.291 38.291 38.000 0.000 0.000 1.382 257 I HN 0.347 nan 8.210 nan 0.000 0.588 258 R N 7.704 128.220 120.500 0.027 0.000 2.513 258 R HA 0.436 4.775 4.340 -0.001 0.000 0.301 258 R C -1.079 175.247 176.300 0.043 0.000 0.968 258 R CA -0.935 55.191 56.100 0.044 0.000 0.872 258 R CB 1.766 32.089 30.300 0.037 0.000 1.177 258 R HN 0.535 nan 8.270 nan 0.000 0.444 259 M N 3.199 122.839 119.600 0.066 0.000 2.185 259 M HA 0.168 4.648 4.480 -0.001 0.000 0.357 259 M C 0.872 177.208 176.300 0.061 0.000 1.260 259 M CA -0.129 55.207 55.300 0.060 0.000 1.124 259 M CB 0.699 33.346 32.600 0.078 0.000 1.600 259 M HN 0.453 nan 8.290 nan 0.000 0.467 260 Q N 3.710 123.544 119.800 0.056 0.000 2.237 260 Q HA 0.578 4.918 4.340 -0.001 0.000 0.219 260 Q C -2.496 173.548 176.000 0.073 0.000 0.999 260 Q CA -1.621 54.221 55.803 0.065 0.000 0.959 260 Q CB -0.279 28.501 28.738 0.071 0.000 1.173 260 Q HN 0.324 nan 8.270 nan 0.000 0.527 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.141 63.100 0.068 0.000 0.800 261 P CB 0.000 31.736 31.700 0.060 0.000 0.726