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 3hkp_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTDPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.578 177.584 -0.010 0.000 1.274 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 26 T N -0.210 114.339 114.554 -0.008 0.000 2.893 26 T HA 0.961 5.275 4.350 -0.059 0.000 0.291 26 T C 0.047 174.742 174.700 -0.008 0.000 1.028 26 T CA 0.087 62.181 62.100 -0.009 0.000 0.995 26 T CB 1.811 70.674 68.868 -0.007 0.000 1.051 26 T HN 2.237 nan 8.240 nan 0.000 0.470 27 A N 1.247 124.061 122.820 -0.009 0.000 2.392 27 A HA 0.735 5.019 4.320 -0.059 0.000 0.283 27 A C 0.459 178.039 177.584 -0.007 0.000 1.197 27 A CA -0.613 51.419 52.037 -0.008 0.000 0.895 27 A CB 1.011 20.005 19.000 -0.010 0.000 1.400 27 A HN 0.872 nan 8.150 nan 0.000 0.461 28 D N -0.647 119.749 120.400 -0.005 0.000 2.305 28 D HA 0.101 4.705 4.640 -0.059 0.000 0.206 28 D C 0.240 176.537 176.300 -0.005 0.000 0.974 28 D CA 0.817 54.815 54.000 -0.004 0.000 0.871 28 D CB -0.035 40.764 40.800 -0.003 0.000 0.947 28 D HN 0.515 nan 8.370 nan 0.000 0.516 29 T N 0.769 115.320 114.554 -0.006 0.000 2.849 29 T HA 0.041 4.356 4.350 -0.059 0.000 0.289 29 T C 0.467 175.163 174.700 -0.006 0.000 1.010 29 T CA 0.003 62.099 62.100 -0.006 0.000 1.161 29 T CB 0.490 69.353 68.868 -0.008 0.000 0.989 29 T HN 0.123 nan 8.240 nan 0.000 0.523 30 S N 3.671 119.368 115.700 -0.004 0.000 2.584 30 S HA 0.261 4.695 4.470 -0.059 0.000 0.273 30 S C -1.713 172.885 174.600 -0.004 0.000 1.311 30 S CA -1.466 56.732 58.200 -0.004 0.000 1.034 30 S CB 1.178 64.376 63.200 -0.002 0.000 0.939 30 S HN 0.294 nan 8.310 nan 0.000 0.513 31 P HA -0.187 nan 4.420 nan 0.000 0.216 31 P C 1.445 178.743 177.300 -0.003 0.000 1.154 31 P CA 1.443 64.541 63.100 -0.004 0.000 0.865 31 P CB 0.052 31.749 31.700 -0.004 0.000 0.789 32 E N -0.448 119.751 120.200 -0.002 0.000 2.110 32 E HA -0.255 4.060 4.350 -0.059 0.000 0.193 32 E C 2.259 178.859 176.600 -0.001 0.000 0.988 32 E CA 0.921 57.320 56.400 -0.001 0.000 0.804 32 E CB -0.148 29.552 29.700 -0.000 0.000 0.745 32 E HN 0.027 nan 8.360 nan 0.000 0.458 33 R N 0.227 120.726 120.500 -0.001 0.000 2.070 33 R HA -0.169 4.135 4.340 -0.059 0.000 0.233 33 R C 2.606 178.905 176.300 -0.002 0.000 1.137 33 R CA 1.376 57.475 56.100 -0.001 0.000 0.945 33 R CB -0.451 29.848 30.300 -0.002 0.000 0.845 33 R HN 0.226 nan 8.270 nan 0.000 0.430 34 L N 0.984 122.204 121.223 -0.004 0.000 2.013 34 L HA -0.176 4.128 4.340 -0.059 0.000 0.212 34 L C 2.300 179.168 176.870 -0.003 0.000 1.073 34 L CA 2.311 57.148 54.840 -0.006 0.000 0.753 34 L CB -0.840 41.214 42.059 -0.008 0.000 0.890 34 L HN 0.343 nan 8.230 nan 0.000 0.432 35 A N -0.699 122.120 122.820 -0.002 0.000 1.883 35 A HA -0.165 4.120 4.320 -0.059 0.000 0.217 35 A C 2.454 180.039 177.584 0.002 0.000 1.186 35 A CA 2.199 54.235 52.037 -0.000 0.000 0.624 35 A CB -1.247 17.753 19.000 0.000 0.000 0.822 35 A HN 0.609 nan 8.150 nan 0.000 0.444 36 A N -0.200 122.622 122.820 0.002 0.000 1.873 36 A HA -0.054 4.230 4.320 -0.059 0.000 0.215 36 A C 2.140 179.727 177.584 0.005 0.000 1.186 36 A CA 1.471 53.510 52.037 0.003 0.000 0.616 36 A CB -0.617 18.385 19.000 0.003 0.000 0.823 36 A HN 0.498 nan 8.150 nan 0.000 0.442 37 I N -0.126 120.446 120.570 0.003 0.000 2.099 37 I HA -0.326 3.808 4.170 -0.059 0.000 0.239 37 I C 3.016 179.137 176.117 0.006 0.000 1.066 37 I CA 1.278 62.581 61.300 0.004 0.000 1.324 37 I CB -0.432 37.569 38.000 0.000 0.000 1.037 37 I HN 0.358 nan 8.210 nan 0.000 0.401 38 A N 0.751 123.574 122.820 0.004 0.000 1.940 38 A HA -0.299 3.985 4.320 -0.059 0.000 0.219 38 A C 2.364 179.955 177.584 0.011 0.000 1.176 38 A CA 2.308 54.349 52.037 0.006 0.000 0.631 38 A CB -0.618 18.384 19.000 0.002 0.000 0.814 38 A HN 0.463 nan 8.150 nan 0.000 0.446 39 K N 0.179 120.585 120.400 0.009 0.000 2.025 39 K HA -0.207 4.078 4.320 -0.059 0.000 0.207 39 K C 1.377 177.985 176.600 0.013 0.000 1.049 39 K CA 1.919 58.213 56.287 0.011 0.000 0.933 39 K CB -0.293 32.212 32.500 0.008 0.000 0.714 39 K HN 0.506 nan 8.250 nan 0.000 0.438 40 D N 0.593 121.000 120.400 0.013 0.000 2.224 40 D HA -0.074 4.530 4.640 -0.059 0.000 0.205 40 D C 1.762 178.074 176.300 0.021 0.000 0.965 40 D CA 1.041 55.051 54.000 0.016 0.000 0.852 40 D CB -0.264 40.544 40.800 0.014 0.000 0.947 40 D HN 0.333 nan 8.370 nan 0.000 0.494 41 A N 0.983 123.816 122.820 0.022 0.000 1.855 41 A HA -0.046 4.238 4.320 -0.059 0.000 0.215 41 A C 2.281 179.887 177.584 0.037 0.000 1.191 41 A CA 0.970 53.025 52.037 0.031 0.000 0.613 41 A CB -0.972 18.045 19.000 0.029 0.000 0.829 41 A HN 0.238 nan 8.150 nan 0.000 0.442 42 L N -0.613 120.630 121.223 0.033 0.000 2.083 42 L HA -0.136 4.169 4.340 -0.059 0.000 0.209 42 L C 2.808 179.697 176.870 0.031 0.000 1.083 42 L CA 1.084 55.947 54.840 0.038 0.000 0.752 42 L CB -0.763 41.315 42.059 0.032 0.000 0.899 42 L HN 0.518 nan 8.230 nan 0.000 0.433 43 G N -0.577 108.236 108.800 0.023 0.000 2.408 43 G HA2 -0.212 3.712 3.960 -0.059 0.000 0.217 43 G HA3 -0.212 3.712 3.960 -0.059 0.000 0.217 43 G C 1.766 176.677 174.900 0.018 0.000 1.150 43 G CA 0.753 45.864 45.100 0.017 0.000 0.776 43 G HN 0.462 nan 8.290 nan 0.000 0.542 44 A N 0.339 123.173 122.820 0.024 0.000 1.898 44 A HA 0.123 4.407 4.320 -0.059 0.000 0.216 44 A C 2.315 179.916 177.584 0.029 0.000 1.181 44 A CA 1.214 53.267 52.037 0.027 0.000 0.620 44 A CB -0.351 18.668 19.000 0.032 0.000 0.819 44 A HN 0.284 nan 8.150 nan 0.000 0.442 45 L N 0.396 121.639 121.223 0.034 0.000 2.093 45 L HA -0.127 4.178 4.340 -0.059 0.000 0.208 45 L C 1.965 178.844 176.870 0.015 0.000 1.085 45 L CA 1.863 56.721 54.840 0.031 0.000 0.755 45 L CB -1.618 40.478 42.059 0.063 0.000 0.904 45 L HN 0.489 nan 8.230 nan 0.000 0.435 46 N N -0.725 117.984 118.700 0.016 0.000 2.188 46 N HA -0.178 4.526 4.740 -0.059 0.000 0.184 46 N C 1.285 176.792 175.510 -0.004 0.000 1.018 46 N CA 1.032 54.082 53.050 -0.000 0.000 0.858 46 N CB 0.002 38.489 38.487 -0.001 0.000 0.989 46 N HN 0.294 nan 8.380 nan 0.000 0.426 47 D N 0.440 120.843 120.400 0.005 0.000 2.123 47 D HA -0.120 4.485 4.640 -0.059 0.000 0.196 47 D C 2.016 178.328 176.300 0.020 0.000 0.992 47 D CA 0.765 54.769 54.000 0.007 0.000 0.833 47 D CB -0.441 40.365 40.800 0.011 0.000 0.954 47 D HN 0.042 nan 8.370 nan 0.000 0.455 48 V N 1.030 120.965 119.914 0.036 0.000 2.343 48 V HA -0.222 3.863 4.120 -0.059 0.000 0.247 48 V C 2.521 178.670 176.094 0.091 0.000 1.051 48 V CA 1.086 63.438 62.300 0.087 0.000 1.036 48 V CB -0.377 31.471 31.823 0.042 0.000 0.654 48 V HN 0.202 nan 8.190 nan 0.000 0.451 49 I N -0.410 120.166 120.570 0.010 0.000 2.163 49 I HA -0.285 3.850 4.170 -0.059 0.000 0.243 49 I C 2.328 178.441 176.117 -0.007 0.000 1.085 49 I CA 1.740 63.029 61.300 -0.019 0.000 1.347 49 I CB -0.297 37.666 38.000 -0.062 0.000 1.044 49 I HN 0.263 nan 8.210 nan 0.000 0.408 50 L N 0.274 121.488 121.223 -0.016 0.000 2.027 50 L HA -0.229 4.076 4.340 -0.059 0.000 0.206 50 L C 2.638 179.484 176.870 -0.039 0.000 1.074 50 L CA 1.354 56.178 54.840 -0.027 0.000 0.745 50 L CB -0.690 41.353 42.059 -0.027 0.000 0.898 50 L HN 0.202 nan 8.230 nan 0.000 0.433 51 K N -0.044 120.329 120.400 -0.045 0.000 2.032 51 K HA -0.221 4.063 4.320 -0.059 0.000 0.209 51 K C 1.881 178.311 176.600 -0.283 0.000 1.048 51 K CA 1.908 58.104 56.287 -0.151 0.000 0.927 51 K CB -0.080 32.331 32.500 -0.150 0.000 0.712 51 K HN 0.402 nan 8.250 nan 0.000 0.441 52 H N -1.529 117.516 119.070 -0.041 0.000 2.548 52 H HA 0.186 4.706 4.556 -0.059 0.000 0.265 52 H C 0.632 175.935 175.328 -0.042 0.000 0.969 52 H CA 0.630 56.652 56.048 -0.043 0.000 1.155 52 H CB 0.693 30.422 29.762 -0.055 0.000 1.394 52 H HN 0.527 nan 8.280 nan 0.000 0.570 53 G N 1.183 109.997 108.800 0.023 0.000 2.314 53 G HA2 -0.285 3.640 3.960 -0.059 0.000 0.292 53 G HA3 -0.285 3.640 3.960 -0.059 0.000 0.292 53 G C -0.032 174.872 174.900 0.007 0.000 1.059 53 G CA 0.248 45.351 45.100 0.004 0.000 0.982 53 G HN 0.264 nan 8.290 nan 0.000 0.505 54 V N 1.343 121.254 119.914 -0.005 0.000 2.557 54 V HA 0.345 4.430 4.120 -0.059 0.000 0.301 54 V C 1.532 177.596 176.094 -0.050 0.000 1.026 54 V CA 0.831 63.112 62.300 -0.031 0.000 1.137 54 V CB 0.453 32.238 31.823 -0.063 0.000 0.917 54 V HN 0.911 nan 8.190 nan 0.000 0.484 55 T N 2.066 116.613 114.554 -0.012 0.000 2.881 55 T HA 0.342 4.656 4.350 -0.059 0.000 0.278 55 T C 0.835 175.550 174.700 0.025 0.000 0.982 55 T CA -0.294 61.818 62.100 0.021 0.000 0.989 55 T CB 0.677 69.584 68.868 0.065 0.000 1.058 55 T HN 0.411 nan 8.240 nan 0.000 0.529 56 Y N 1.593 121.945 120.300 0.087 0.000 2.128 56 Y HA 0.023 4.538 4.550 -0.059 0.000 0.284 56 Y C -0.525 175.476 175.900 0.168 0.000 1.154 56 Y CA 1.813 59.998 58.100 0.142 0.000 1.149 56 Y CB -1.569 36.953 38.460 0.102 0.000 0.976 56 Y HN 0.565 nan 8.280 nan 0.000 0.505 57 P HA -0.168 nan 4.420 nan 0.000 0.216 57 P C 0.956 178.339 177.300 0.138 0.000 1.150 57 P CA 1.959 65.161 63.100 0.170 0.000 0.837 57 P CB 0.009 31.778 31.700 0.116 0.000 0.786 58 E N -1.892 118.379 120.200 0.119 0.000 2.072 58 E HA -0.214 4.101 4.350 -0.059 0.000 0.191 58 E C 1.981 178.674 176.600 0.155 0.000 0.985 58 E CA 0.794 57.249 56.400 0.090 0.000 0.801 58 E CB -0.649 29.073 29.700 0.037 0.000 0.750 58 E HN 0.250 nan 8.360 nan 0.000 0.452 59 Y N 1.995 122.318 120.300 0.038 0.000 2.128 59 Y HA -0.248 4.266 4.550 -0.059 0.000 0.284 59 Y C 2.084 178.086 175.900 0.171 0.000 1.154 59 Y CA 1.727 59.882 58.100 0.091 0.000 1.149 59 Y CB -0.068 38.350 38.460 -0.071 0.000 0.976 59 Y HN -0.149 nan 8.280 nan 0.000 0.505 60 R N -0.811 119.726 120.500 0.062 0.000 2.091 60 R HA -0.148 4.156 4.340 -0.059 0.000 0.238 60 R C 2.227 178.528 176.300 0.003 0.000 1.136 60 R CA 1.721 57.812 56.100 -0.015 0.000 0.959 60 R CB -0.763 29.591 30.300 0.090 0.000 0.856 60 R HN 0.270 nan 8.270 nan 0.000 0.437 61 V N 0.769 120.725 119.914 0.070 0.000 2.343 61 V HA -0.255 3.830 4.120 -0.059 0.000 0.247 61 V C 1.927 178.117 176.094 0.160 0.000 1.051 61 V CA 1.796 64.152 62.300 0.094 0.000 1.036 61 V CB -0.541 31.332 31.823 0.083 0.000 0.654 61 V HN 0.272 nan 8.190 nan 0.000 0.451 62 F N 1.051 120.991 119.950 -0.017 0.000 2.102 62 F HA -0.248 4.243 4.527 -0.060 0.000 0.298 62 F C 2.598 178.420 175.800 0.036 0.000 1.105 62 F CA 2.288 60.300 58.000 0.020 0.000 1.239 62 F CB -0.075 38.920 39.000 -0.008 0.000 0.991 62 F HN 0.004 nan 8.300 nan 0.000 0.474 63 K N 0.083 120.360 120.400 -0.206 0.000 2.063 63 K HA -0.299 3.985 4.320 -0.059 0.000 0.208 63 K C 2.174 178.665 176.600 -0.181 0.000 1.048 63 K CA 1.855 57.941 56.287 -0.336 0.000 0.928 63 K CB -0.310 31.944 32.500 -0.410 0.000 0.713 63 K HN 0.273 nan 8.250 nan 0.000 0.442 64 Q N -0.090 119.663 119.800 -0.077 0.000 2.119 64 Q HA -0.176 4.129 4.340 -0.059 0.000 0.201 64 Q C 1.621 177.607 176.000 -0.023 0.000 0.972 64 Q CA 1.924 57.703 55.803 -0.040 0.000 0.847 64 Q CB -0.473 28.266 28.738 0.001 0.000 0.903 64 Q HN 0.525 nan 8.270 nan 0.000 0.433 65 W N 0.026 121.239 121.300 -0.147 0.000 2.358 65 W HA -0.130 4.493 4.660 -0.061 0.000 0.303 65 W C 1.353 177.708 176.519 -0.274 0.000 1.208 65 W CA 1.471 58.716 57.345 -0.166 0.000 1.274 65 W CB -0.248 29.162 29.460 -0.083 0.000 1.138 65 W HN 0.198 nan 8.180 nan 0.000 0.515 66 L N 0.263 121.322 121.223 -0.273 0.000 2.013 66 L HA -0.286 4.018 4.340 -0.059 0.000 0.212 66 L C 2.448 179.103 176.870 -0.358 0.000 1.073 66 L CA 1.815 56.407 54.840 -0.414 0.000 0.753 66 L CB -0.955 40.936 42.059 -0.280 0.000 0.890 66 L HN 0.020 nan 8.230 nan 0.000 0.432 67 I N -0.376 120.044 120.570 -0.250 0.000 2.226 67 I HA -0.297 3.838 4.170 -0.059 0.000 0.245 67 I C 2.118 178.083 176.117 -0.253 0.000 1.100 67 I CA 1.213 62.405 61.300 -0.181 0.000 1.374 67 I CB -0.433 37.493 38.000 -0.124 0.000 1.057 67 I HN 0.267 nan 8.210 nan 0.000 0.413 68 D N 0.517 120.721 120.400 -0.328 0.000 2.117 68 D HA -0.136 4.469 4.640 -0.059 0.000 0.197 68 D C 2.396 178.386 176.300 -0.517 0.000 0.987 68 D CA 1.118 54.908 54.000 -0.350 0.000 0.829 68 D CB -0.383 40.238 40.800 -0.299 0.000 0.961 68 D HN 0.131 nan 8.370 nan 0.000 0.460 69 V N 1.039 120.426 119.914 -0.879 0.000 2.287 69 V HA -0.215 3.869 4.120 -0.059 0.000 0.248 69 V C 2.532 178.094 176.094 -0.887 0.000 1.053 69 V CA 2.164 63.767 62.300 -1.162 0.000 1.027 69 V CB -1.070 29.512 31.823 -2.069 0.000 0.646 69 V HN 0.258 nan 8.190 nan 0.000 0.447 70 G N -0.690 107.763 108.800 -0.580 0.000 2.433 70 G HA2 -0.225 3.700 3.960 -0.059 0.000 0.216 70 G HA3 -0.225 3.700 3.960 -0.059 0.000 0.216 70 G C 1.437 176.260 174.900 -0.128 0.000 1.186 70 G CA 0.814 45.830 45.100 -0.141 0.000 0.779 70 G HN 0.566 nan 8.290 nan 0.000 0.543 71 E N 0.127 120.237 120.200 -0.149 0.000 2.160 71 E HA -0.080 4.235 4.350 -0.059 0.000 0.195 71 E C 2.511 179.043 176.600 -0.113 0.000 0.991 71 E CA 0.672 57.007 56.400 -0.108 0.000 0.810 71 E CB -0.214 29.424 29.700 -0.104 0.000 0.742 71 E HN 0.417 nan 8.360 nan 0.000 0.466 72 G N -0.185 108.510 108.800 -0.175 0.000 2.985 72 G HA2 0.129 4.054 3.960 -0.059 0.000 0.209 72 G HA3 0.129 4.054 3.960 -0.059 0.000 0.209 72 G C 1.043 175.876 174.900 -0.111 0.000 1.165 72 G CA 0.165 45.178 45.100 -0.144 0.000 0.776 72 G HN 0.366 nan 8.290 nan 0.000 0.541 73 G N 0.309 109.047 108.800 -0.105 0.000 2.225 73 G HA2 -0.279 3.646 3.960 -0.059 0.000 0.267 73 G HA3 -0.279 3.646 3.960 -0.059 0.000 0.267 73 G C 0.606 175.475 174.900 -0.052 0.000 1.024 73 G CA 0.605 45.681 45.100 -0.041 0.000 0.784 73 G HN 0.554 nan 8.290 nan 0.000 0.507 74 E N -1.446 118.640 120.200 -0.190 0.000 2.444 74 E HA 0.171 4.486 4.350 -0.059 0.000 0.191 74 E C 1.663 178.149 176.600 -0.190 0.000 1.041 74 E CA -0.577 55.715 56.400 -0.181 0.000 0.883 74 E CB 0.036 29.599 29.700 -0.227 0.000 1.024 74 E HN 0.790 nan 8.360 nan 0.000 0.470 75 W N 1.321 122.602 121.300 -0.031 0.000 2.333 75 W HA -0.139 4.485 4.660 -0.059 0.000 0.316 75 W C -0.729 175.824 176.519 0.057 0.000 1.215 75 W CA 0.863 58.210 57.345 0.004 0.000 1.278 75 W CB -1.288 28.149 29.460 -0.037 0.000 1.154 75 W HN 0.205 nan 8.180 nan 0.000 0.486 76 P HA -0.224 nan 4.420 nan 0.000 0.215 76 P C 1.694 179.021 177.300 0.045 0.000 1.157 76 P CA 1.472 64.635 63.100 0.105 0.000 0.868 76 P CB -0.358 31.360 31.700 0.030 0.000 0.788 77 L N -1.286 119.956 121.223 0.031 0.000 1.970 77 L HA -0.155 4.149 4.340 -0.059 0.000 0.212 77 L C 2.304 179.226 176.870 0.087 0.000 1.071 77 L CA 1.874 56.716 54.840 0.002 0.000 0.751 77 L CB -1.515 40.565 42.059 0.035 0.000 0.889 77 L HN -0.141 nan 8.230 nan 0.000 0.432 78 F N -0.432 119.554 119.950 0.060 0.000 2.095 78 F HA -0.224 4.268 4.527 -0.058 0.000 0.298 78 F C 2.028 177.997 175.800 0.282 0.000 1.104 78 F CA 1.985 60.107 58.000 0.203 0.000 1.232 78 F CB -0.240 38.805 39.000 0.075 0.000 0.987 78 F HN 0.087 nan 8.300 nan 0.000 0.475 79 L N -0.112 121.327 121.223 0.360 0.000 2.027 79 L HA -0.206 4.098 4.340 -0.059 0.000 0.206 79 L C 2.120 179.021 176.870 0.052 0.000 1.074 79 L CA 1.404 56.395 54.840 0.253 0.000 0.745 79 L CB -0.859 41.377 42.059 0.296 0.000 0.898 79 L HN 0.045 nan 8.230 nan 0.000 0.433 80 D N -0.342 120.060 120.400 0.003 0.000 2.149 80 D HA -0.152 4.453 4.640 -0.059 0.000 0.198 80 D C 2.292 178.515 176.300 -0.129 0.000 0.990 80 D CA 1.040 55.003 54.000 -0.063 0.000 0.839 80 D CB -0.235 40.502 40.800 -0.106 0.000 0.948 80 D HN 0.098 nan 8.370 nan 0.000 0.460 81 V N -0.049 119.715 119.914 -0.251 0.000 2.283 81 V HA -0.182 3.902 4.120 -0.059 0.000 0.243 81 V C 1.808 177.568 176.094 -0.557 0.000 1.039 81 V CA 1.385 63.377 62.300 -0.513 0.000 1.016 81 V CB -0.416 30.871 31.823 -0.894 0.000 0.650 81 V HN 0.083 nan 8.190 nan 0.000 0.449 82 F N -1.734 118.094 119.950 -0.204 0.000 2.746 82 F HA 0.291 4.784 4.527 -0.057 0.000 0.297 82 F C 1.755 177.565 175.800 0.016 0.000 1.113 82 F CA 0.353 58.270 58.000 -0.140 0.000 1.367 82 F CB 0.198 38.922 39.000 -0.460 0.000 1.111 82 F HN 0.040 nan 8.300 nan 0.000 0.590 83 I N -1.160 119.478 120.570 0.113 0.000 4.033 83 I HA 0.001 4.136 4.170 -0.059 0.000 0.296 83 I C 2.140 178.209 176.117 -0.080 0.000 1.210 83 I CA 0.502 61.819 61.300 0.028 0.000 1.341 83 I CB -0.747 37.308 38.000 0.093 0.000 1.369 83 I HN 0.048 nan 8.210 nan 0.000 0.453 84 E N 1.433 121.626 120.200 -0.013 0.000 2.130 84 E HA -0.304 4.010 4.350 -0.059 0.000 0.196 84 E C 2.117 178.698 176.600 -0.032 0.000 0.998 84 E CA 2.093 58.481 56.400 -0.019 0.000 0.806 84 E CB -0.137 29.564 29.700 0.001 0.000 0.738 84 E HN 0.717 nan 8.360 nan 0.000 0.459 85 H N -1.203 117.863 119.070 -0.007 0.000 2.422 85 H HA 0.002 4.524 4.556 -0.058 0.000 0.298 85 H C 2.010 177.346 175.328 0.014 0.000 1.098 85 H CA 1.661 57.708 56.048 -0.002 0.000 1.315 85 H CB -0.371 29.385 29.762 -0.010 0.000 1.382 85 H HN -0.036 nan 8.280 nan 0.000 0.523 86 S N 0.310 115.668 115.700 -0.569 0.000 2.383 86 S HA -0.094 4.340 4.470 -0.059 0.000 0.227 86 S C 2.270 176.801 174.600 -0.116 0.000 1.026 86 S CA 1.017 59.029 58.200 -0.313 0.000 0.981 86 S CB -0.223 62.778 63.200 -0.332 0.000 0.818 86 S HN 0.318 nan 8.310 nan 0.000 0.472 87 V N 2.008 121.865 119.914 -0.095 0.000 2.453 87 V HA -0.091 3.993 4.120 -0.059 0.000 0.247 87 V C 2.665 178.751 176.094 -0.014 0.000 1.048 87 V CA 1.487 63.763 62.300 -0.040 0.000 1.049 87 V CB -0.531 31.275 31.823 -0.029 0.000 0.672 87 V HN 0.409 nan 8.190 nan 0.000 0.457 88 E N 0.675 120.874 120.200 -0.002 0.000 2.072 88 E HA -0.255 4.060 4.350 -0.059 0.000 0.191 88 E C 2.220 178.836 176.600 0.027 0.000 0.985 88 E CA 1.524 57.936 56.400 0.020 0.000 0.801 88 E CB -0.043 29.680 29.700 0.038 0.000 0.750 88 E HN 0.733 nan 8.360 nan 0.000 0.452 89 E N -0.064 120.154 120.200 0.029 0.000 2.097 89 E HA -0.178 4.137 4.350 -0.059 0.000 0.196 89 E C 2.136 178.750 176.600 0.023 0.000 1.000 89 E CA 1.626 58.047 56.400 0.036 0.000 0.804 89 E CB 0.129 29.856 29.700 0.045 0.000 0.740 89 E HN 0.098 nan 8.360 nan 0.000 0.454 90 V N 0.981 120.901 119.914 0.010 0.000 2.237 90 V HA -0.272 3.813 4.120 -0.059 0.000 0.245 90 V C 2.433 178.535 176.094 0.013 0.000 1.046 90 V CA 1.750 64.055 62.300 0.009 0.000 1.007 90 V CB -0.613 31.210 31.823 0.001 0.000 0.638 90 V HN 0.362 nan 8.190 nan 0.000 0.445 91 L N 0.955 122.186 121.223 0.013 0.000 2.127 91 L HA -0.116 4.189 4.340 -0.059 0.000 0.211 91 L C 2.387 179.271 176.870 0.023 0.000 1.089 91 L CA 2.254 57.103 54.840 0.016 0.000 0.757 91 L CB -0.931 41.137 42.059 0.015 0.000 0.899 91 L HN 0.247 nan 8.230 nan 0.000 0.434 92 A N -0.584 122.253 122.820 0.028 0.000 2.019 92 A HA -0.210 4.075 4.320 -0.059 0.000 0.219 92 A C 2.366 179.969 177.584 0.031 0.000 1.164 92 A CA 1.581 53.639 52.037 0.035 0.000 0.644 92 A CB -0.540 18.484 19.000 0.041 0.000 0.805 92 A HN 0.532 nan 8.150 nan 0.000 0.449 93 R N 0.225 120.741 120.500 0.026 0.000 2.120 93 R HA -0.091 4.214 4.340 -0.059 0.000 0.234 93 R C 2.058 178.371 176.300 0.022 0.000 1.123 93 R CA 1.570 57.684 56.100 0.023 0.000 0.975 93 R CB -0.258 30.054 30.300 0.019 0.000 0.866 93 R HN 0.679 nan 8.270 nan 0.000 0.446 94 S N -0.186 115.527 115.700 0.022 0.000 2.556 94 S HA 0.161 4.595 4.470 -0.059 0.000 0.216 94 S C 0.527 175.141 174.600 0.024 0.000 0.970 94 S CA -0.407 57.805 58.200 0.020 0.000 0.912 94 S CB 0.278 63.488 63.200 0.017 0.000 0.790 94 S HN 0.081 nan 8.310 nan 0.000 0.504 95 R N 0.610 121.127 120.500 0.029 0.000 2.589 95 R HA 0.509 4.813 4.340 -0.059 0.000 0.293 95 R C 0.025 176.348 176.300 0.037 0.000 0.963 95 R CA -0.487 55.634 56.100 0.035 0.000 0.905 95 R CB 1.305 31.630 30.300 0.041 0.000 1.144 95 R HN 0.103 nan 8.270 nan 0.000 0.459 96 K N 0.468 120.891 120.400 0.038 0.000 2.399 96 K HA 0.135 4.419 4.320 -0.059 0.000 0.196 96 K C 1.106 177.733 176.600 0.045 0.000 1.103 96 K CA 0.093 56.402 56.287 0.037 0.000 0.986 96 K CB 0.964 33.482 32.500 0.029 0.000 0.952 96 K HN 0.749 nan 8.250 nan 0.000 0.541 97 G N 0.599 109.433 108.800 0.057 0.000 2.514 97 G HA2 -0.045 3.879 3.960 -0.059 0.000 0.245 97 G HA3 -0.045 3.879 3.960 -0.059 0.000 0.245 97 G C -0.219 174.740 174.900 0.098 0.000 1.488 97 G CA -0.231 44.914 45.100 0.075 0.000 1.063 97 G HN 0.167 nan 8.290 nan 0.000 0.557 98 T N 0.189 114.829 114.554 0.144 0.000 2.940 98 T HA 0.232 4.546 4.350 -0.059 0.000 0.309 98 T C 0.925 175.729 174.700 0.173 0.000 1.056 98 T CA -0.536 61.679 62.100 0.192 0.000 1.137 98 T CB 0.034 69.100 68.868 0.331 0.000 0.976 98 T HN 0.228 nan 8.240 nan 0.000 0.547 99 M N 3.859 123.556 119.600 0.161 0.000 2.248 99 M HA 0.205 4.649 4.480 -0.059 0.000 0.343 99 M C 1.212 177.585 176.300 0.122 0.000 1.243 99 M CA 0.109 55.483 55.300 0.124 0.000 1.025 99 M CB -0.635 32.034 32.600 0.115 0.000 1.759 99 M HN 0.928 nan 8.290 nan 0.000 0.452 100 G N 1.513 110.366 108.800 0.089 0.000 2.547 100 G HA2 0.521 4.446 3.960 -0.059 0.000 0.291 100 G HA3 0.521 4.446 3.960 -0.059 0.000 0.291 100 G C -0.552 174.385 174.900 0.062 0.000 1.211 100 G CA -0.334 44.807 45.100 0.068 0.000 0.950 100 G HN 0.708 nan 8.290 nan 0.000 0.504 101 S N -1.732 113.995 115.700 0.045 0.000 2.776 101 S HA 0.550 4.985 4.470 -0.059 0.000 0.292 101 S C -0.106 174.520 174.600 0.044 0.000 1.187 101 S CA -0.719 57.510 58.200 0.050 0.000 0.834 101 S CB 0.789 64.016 63.200 0.045 0.000 1.199 101 S HN 0.958 nan 8.310 nan 0.000 0.514 102 I N 0.591 121.190 120.570 0.049 0.000 2.836 102 I HA 0.352 4.487 4.170 -0.059 0.000 0.285 102 I C 1.274 177.442 176.117 0.084 0.000 1.174 102 I CA 0.012 61.342 61.300 0.051 0.000 1.405 102 I CB 0.471 38.494 38.000 0.039 0.000 1.385 102 I HN 0.948 nan 8.210 nan 0.000 0.594 103 E N 3.579 123.827 120.200 0.080 0.000 2.076 103 E HA 0.145 4.460 4.350 -0.059 0.000 0.190 103 E C 1.069 177.730 176.600 0.101 0.000 0.979 103 E CA 0.866 57.351 56.400 0.141 0.000 0.807 103 E CB -0.080 29.661 29.700 0.067 0.000 0.761 103 E HN 1.089 nan 8.360 nan 0.000 0.454 104 G N 0.661 109.455 108.800 -0.010 0.000 2.855 104 G HA2 -0.200 3.724 3.960 -0.059 0.000 0.352 104 G HA3 -0.200 3.724 3.960 -0.059 0.000 0.352 104 G C -2.071 172.657 174.900 -0.288 0.000 1.415 104 G CA -0.122 44.880 45.100 -0.163 0.000 0.871 104 G HN 0.248 nan 8.290 nan 0.000 0.543 105 P HA 0.189 nan 4.420 nan 0.000 0.262 105 P C 0.236 177.076 177.300 -0.766 0.000 1.304 105 P CA 0.790 63.497 63.100 -0.655 0.000 0.859 105 P CB -0.066 31.174 31.700 -0.766 0.000 1.310 106 Y N -1.938 118.071 120.300 -0.484 0.000 2.660 106 Y HA 0.223 4.737 4.550 -0.060 0.000 0.254 106 Y C 0.737 176.422 175.900 -0.359 0.000 1.176 106 Y CA -1.244 56.437 58.100 -0.698 0.000 1.195 106 Y CB 0.063 37.870 38.460 -1.089 0.000 1.190 106 Y HN -0.166 nan 8.280 nan 0.000 0.535 107 Y N 2.832 122.873 120.300 -0.432 0.000 2.425 107 Y HA 0.332 4.846 4.550 -0.061 0.000 0.331 107 Y C -0.407 175.229 175.900 -0.441 0.000 1.157 107 Y CA -1.049 56.471 58.100 -0.966 0.000 1.372 107 Y CB 0.443 38.428 38.460 -0.792 0.000 1.253 107 Y HN -0.043 nan 8.280 nan 0.000 0.536 108 I N 6.242 126.111 120.570 -1.169 0.000 2.466 108 I HA 0.232 4.366 4.170 -0.059 0.000 0.289 108 I C -0.336 175.177 176.117 -1.006 0.000 1.026 108 I CA -0.934 59.909 61.300 -0.762 0.000 1.078 108 I CB 1.724 39.609 38.000 -0.191 0.000 1.249 108 I HN 0.694 nan 8.210 nan 0.000 0.429 109 E N 4.421 124.185 120.200 -0.726 0.000 2.369 109 E HA 0.181 4.495 4.350 -0.059 0.000 0.255 109 E C 0.456 176.960 176.600 -0.160 0.000 1.172 109 E CA -0.500 55.660 56.400 -0.400 0.000 0.932 109 E CB 0.608 30.227 29.700 -0.136 0.000 1.040 109 E HN 0.648 nan 8.360 nan 0.000 0.454 110 N N 0.191 118.803 118.700 -0.147 0.000 2.741 110 N HA -0.212 4.493 4.740 -0.059 0.000 0.250 110 N C -0.823 174.381 175.510 -0.510 0.000 1.115 110 N CA 0.185 53.119 53.050 -0.194 0.000 0.724 110 N CB -0.603 37.831 38.487 -0.088 0.000 1.090 110 N HN 0.575 nan 8.380 nan 0.000 0.558 111 S N -0.055 115.275 115.700 -0.616 0.000 2.558 111 S HA 0.290 4.724 4.470 -0.059 0.000 0.288 111 S C -2.353 171.779 174.600 -0.779 0.000 1.318 111 S CA -0.894 56.630 58.200 -1.126 0.000 1.056 111 S CB 1.106 64.022 63.200 -0.474 0.000 0.853 111 S HN 0.086 nan 8.310 nan 0.000 0.505 112 P HA 0.124 nan 4.420 nan 0.000 0.264 112 P C -0.217 176.921 177.300 -0.269 0.000 1.193 112 P CA 0.063 62.856 63.100 -0.513 0.000 0.763 112 P CB 0.231 31.651 31.700 -0.468 0.000 0.810 113 E N 2.070 122.162 120.200 -0.179 0.000 2.392 113 E HA 0.230 4.545 4.350 -0.059 0.000 0.264 113 E C -0.289 176.276 176.600 -0.058 0.000 1.024 113 E CA -0.055 56.287 56.400 -0.096 0.000 0.903 113 E CB 0.298 29.957 29.700 -0.069 0.000 0.963 113 E HN 0.355 nan 8.360 nan 0.000 0.432 114 L N 4.211 125.421 121.223 -0.021 0.000 2.354 114 L HA 0.485 4.789 4.340 -0.059 0.000 0.264 114 L C -2.241 174.648 176.870 0.033 0.000 1.008 114 L CA -2.518 52.327 54.840 0.009 0.000 0.819 114 L CB 1.803 43.877 42.059 0.026 0.000 1.339 114 L HN 0.387 nan 8.230 nan 0.000 0.420 115 P HA 0.004 nan 4.420 nan 0.000 0.270 115 P C 0.483 177.832 177.300 0.082 0.000 1.227 115 P CA -0.209 62.923 63.100 0.053 0.000 0.788 115 P CB 0.654 32.383 31.700 0.049 0.000 0.926 116 S N 0.372 116.127 115.700 0.091 0.000 2.399 116 S HA -0.163 4.272 4.470 -0.059 0.000 0.231 116 S C 0.825 175.511 174.600 0.144 0.000 1.022 116 S CA 0.962 59.241 58.200 0.132 0.000 0.983 116 S CB -0.435 62.835 63.200 0.116 0.000 0.803 116 S HN 0.528 nan 8.310 nan 0.000 0.480 117 K N 1.078 121.541 120.400 0.105 0.000 2.265 117 K HA 0.517 4.801 4.320 -0.059 0.000 0.267 117 K C -0.855 175.802 176.600 0.095 0.000 0.994 117 K CA -0.509 55.840 56.287 0.104 0.000 0.860 117 K CB 0.976 33.523 32.500 0.079 0.000 1.099 117 K HN 0.602 nan 8.250 nan 0.000 0.448 118 C N 0.108 119.474 119.300 0.109 0.000 3.306 118 C HA 0.673 5.097 4.460 -0.059 0.000 0.335 118 C C -0.566 174.482 174.990 0.098 0.000 1.382 118 C CA -0.900 58.173 59.018 0.093 0.000 1.254 118 C CB 1.091 28.884 27.740 0.088 0.000 1.555 118 C HN 0.836 nan 8.230 nan 0.000 0.463 119 T N 0.105 114.707 114.554 0.081 0.000 2.856 119 T HA 0.553 4.867 4.350 -0.059 0.000 0.283 119 T C -0.635 174.113 174.700 0.079 0.000 1.008 119 T CA -0.014 62.135 62.100 0.083 0.000 0.997 119 T CB 1.078 69.987 68.868 0.069 0.000 0.992 119 T HN 0.818 nan 8.240 nan 0.000 0.454 120 D N 4.357 124.812 120.400 0.093 0.000 2.449 120 D HA 0.257 4.861 4.640 -0.059 0.000 0.236 120 D C -2.129 174.213 176.300 0.069 0.000 1.149 120 D CA -0.908 53.145 54.000 0.088 0.000 0.878 120 D CB 0.763 41.627 40.800 0.106 0.000 1.198 120 D HN 0.438 nan 8.370 nan 0.000 0.446 121 P HA 0.112 nan 4.420 nan 0.000 0.265 121 P C -0.417 176.914 177.300 0.052 0.000 1.193 121 P CA 0.211 63.353 63.100 0.069 0.000 0.765 121 P CB 0.335 32.097 31.700 0.104 0.000 0.823 122 M N 0.460 120.083 119.600 0.039 0.000 2.682 122 M HA 0.618 5.062 4.480 -0.059 0.000 0.272 122 M C -1.173 175.140 176.300 0.021 0.000 1.232 122 M CA -1.150 54.164 55.300 0.023 0.000 0.849 122 M CB 2.354 34.968 32.600 0.024 0.000 1.695 122 M HN -0.071 nan 8.290 nan 0.000 0.481 123 R N 0.541 121.049 120.500 0.014 0.000 2.549 123 R HA 0.361 4.666 4.340 -0.059 0.000 0.267 123 R C 0.673 176.984 176.300 0.019 0.000 1.045 123 R CA -0.542 55.566 56.100 0.014 0.000 1.115 123 R CB 0.680 30.987 30.300 0.013 0.000 1.121 123 R HN 0.760 nan 8.270 nan 0.000 0.543 124 E N 1.221 121.431 120.200 0.018 0.000 2.118 124 E HA -0.265 4.049 4.350 -0.059 0.000 0.195 124 E C 1.212 177.824 176.600 0.020 0.000 0.992 124 E CA 1.671 58.082 56.400 0.018 0.000 0.804 124 E CB 0.104 29.814 29.700 0.016 0.000 0.741 124 E HN 0.494 nan 8.360 nan 0.000 0.458 125 E N 0.949 121.163 120.200 0.023 0.000 2.153 125 E HA -0.161 4.154 4.350 -0.059 0.000 0.194 125 E C 1.626 178.243 176.600 0.028 0.000 0.988 125 E CA 1.108 57.524 56.400 0.027 0.000 0.811 125 E CB -0.039 29.681 29.700 0.035 0.000 0.746 125 E HN 0.235 nan 8.360 nan 0.000 0.466 126 D N 0.741 121.157 120.400 0.026 0.000 2.219 126 D HA -0.131 4.474 4.640 -0.059 0.000 0.205 126 D C 1.306 177.620 176.300 0.023 0.000 0.970 126 D CA 0.743 54.758 54.000 0.025 0.000 0.851 126 D CB -0.089 40.723 40.800 0.020 0.000 0.943 126 D HN 0.359 nan 8.370 nan 0.000 0.488 127 E N 0.500 120.714 120.200 0.022 0.000 2.338 127 E HA -0.123 4.191 4.350 -0.059 0.000 0.197 127 E C 1.622 178.232 176.600 0.018 0.000 1.007 127 E CA 0.513 56.925 56.400 0.021 0.000 0.849 127 E CB 0.143 29.856 29.700 0.021 0.000 0.774 127 E HN -0.022 nan 8.360 nan 0.000 0.506 128 K N 0.254 120.665 120.400 0.018 0.000 2.360 128 K HA -0.029 4.256 4.320 -0.059 0.000 0.201 128 K C 0.450 177.057 176.600 0.011 0.000 1.046 128 K CA 0.525 56.821 56.287 0.015 0.000 0.945 128 K CB 0.136 32.646 32.500 0.017 0.000 0.750 128 K HN 0.028 nan 8.250 nan 0.000 0.464 129 I N 0.698 121.275 120.570 0.011 0.000 2.532 129 I HA 0.009 4.144 4.170 -0.059 0.000 0.292 129 I C 0.716 176.828 176.117 -0.008 0.000 1.014 129 I CA -0.539 60.762 61.300 0.002 0.000 1.340 129 I CB 0.929 38.932 38.000 0.006 0.000 1.422 129 I HN -0.011 nan 8.210 nan 0.000 0.528 130 T N 6.204 120.744 114.554 -0.022 0.000 2.867 130 T HA 0.171 4.485 4.350 -0.059 0.000 0.297 130 T C -2.426 172.247 174.700 -0.046 0.000 0.989 130 T CA -0.702 61.379 62.100 -0.032 0.000 1.159 130 T CB 0.151 68.999 68.868 -0.033 0.000 0.928 130 T HN 0.262 nan 8.240 nan 0.000 0.538 131 P HA 0.329 nan 4.420 nan 0.000 0.271 131 P C -1.007 176.232 177.300 -0.103 0.000 1.218 131 P CA -0.675 62.391 63.100 -0.056 0.000 0.780 131 P CB 0.506 32.173 31.700 -0.054 0.000 0.901 132 L N 3.820 124.992 121.223 -0.085 0.000 2.356 132 L HA 0.465 4.769 4.340 -0.059 0.000 0.277 132 L C -1.275 175.557 176.870 -0.064 0.000 0.996 132 L CA -0.485 54.305 54.840 -0.084 0.000 0.822 132 L CB 1.726 43.761 42.059 -0.040 0.000 1.256 132 L HN 0.028 nan 8.230 nan 0.000 0.413 133 V N 6.008 125.817 119.914 -0.175 0.000 2.313 133 V HA 0.349 4.434 4.120 -0.059 0.000 0.278 133 V C -0.641 175.517 176.094 0.106 0.000 1.017 133 V CA -0.345 61.885 62.300 -0.117 0.000 0.823 133 V CB 0.813 32.377 31.823 -0.431 0.000 1.010 133 V HN 0.640 nan 8.190 nan 0.000 0.443 134 F N 4.488 124.484 119.950 0.077 0.000 2.388 134 F HA 0.705 5.195 4.527 -0.061 0.000 0.358 134 F C 0.341 176.293 175.800 0.253 0.000 1.122 134 F CA 0.182 58.280 58.000 0.163 0.000 1.056 134 F CB 1.263 40.359 39.000 0.160 0.000 1.155 134 F HN 0.438 nan 8.300 nan 0.000 0.461 135 S N 3.208 118.737 115.700 -0.284 0.000 2.600 135 S HA 1.000 5.434 4.470 -0.059 0.000 0.300 135 S C -0.169 174.091 174.600 -0.568 0.000 1.087 135 S CA -0.298 57.733 58.200 -0.282 0.000 0.965 135 S CB 1.750 64.870 63.200 -0.133 0.000 1.089 135 S HN 1.179 nan 8.310 nan 0.000 0.496 136 G N 0.444 108.726 108.800 -0.863 0.000 2.333 136 G HA2 0.434 4.359 3.960 -0.059 0.000 0.288 136 G HA3 0.434 4.359 3.960 -0.059 0.000 0.288 136 G C -2.274 171.945 174.900 -1.134 0.000 1.286 136 G CA -0.648 43.947 45.100 -0.842 0.000 0.865 136 G HN 0.671 nan 8.290 nan 0.000 0.506 137 Q N -0.763 118.736 119.800 -0.502 0.000 2.345 137 Q HA 0.617 4.922 4.340 -0.059 0.000 0.275 137 Q C -1.473 174.646 176.000 0.198 0.000 1.063 137 Q CA -0.765 54.939 55.803 -0.165 0.000 0.819 137 Q CB 2.719 31.378 28.738 -0.131 0.000 1.356 137 Q HN 0.598 nan 8.270 nan 0.000 0.418 138 V N 3.264 123.374 119.914 0.327 0.000 2.383 138 V HA 0.488 4.573 4.120 -0.059 0.000 0.275 138 V C 0.213 176.411 176.094 0.174 0.000 1.036 138 V CA -0.064 62.437 62.300 0.335 0.000 0.889 138 V CB 0.866 32.886 31.823 0.328 0.000 0.985 138 V HN 0.906 nan 8.190 nan 0.000 0.459 139 T N 0.538 115.178 114.554 0.143 0.000 2.916 139 T HA 0.618 4.933 4.350 -0.059 0.000 0.292 139 T C -0.484 174.263 174.700 0.078 0.000 1.064 139 T CA -0.846 61.303 62.100 0.081 0.000 1.011 139 T CB 2.081 70.972 68.868 0.040 0.000 1.152 139 T HN 0.650 nan 8.240 nan 0.000 0.510 140 D N 0.847 121.279 120.400 0.054 0.000 2.398 140 D HA 0.142 4.747 4.640 -0.059 0.000 0.264 140 D C 1.295 177.617 176.300 0.037 0.000 1.263 140 D CA -0.833 53.194 54.000 0.046 0.000 1.037 140 D CB 0.010 40.831 40.800 0.035 0.000 1.101 140 D HN 0.252 nan 8.370 nan 0.000 0.551 141 L N -0.502 120.740 121.223 0.032 0.000 2.362 141 L HA -0.005 4.299 4.340 -0.059 0.000 0.219 141 L C 1.151 178.030 176.870 0.015 0.000 1.134 141 L CA 1.470 56.325 54.840 0.025 0.000 0.807 141 L CB -1.103 40.970 42.059 0.024 0.000 0.927 141 L HN 0.407 nan 8.230 nan 0.000 0.447 142 D N -1.243 119.165 120.400 0.013 0.000 2.369 142 D HA 0.248 4.852 4.640 -0.059 0.000 0.211 142 D C 1.655 177.955 176.300 0.001 0.000 1.077 142 D CA 0.851 54.855 54.000 0.006 0.000 0.842 142 D CB 0.599 41.403 40.800 0.007 0.000 0.947 142 D HN 0.261 nan 8.370 nan 0.000 0.509 143 G N 0.973 109.775 108.800 0.003 0.000 2.157 143 G HA2 -0.281 3.643 3.960 -0.059 0.000 0.239 143 G HA3 -0.281 3.643 3.960 -0.059 0.000 0.239 143 G C 0.008 174.908 174.900 -0.001 0.000 0.982 143 G CA -0.366 44.731 45.100 -0.005 0.000 0.650 143 G HN 0.345 nan 8.290 nan 0.000 0.527 144 N N 0.836 119.541 118.700 0.008 0.000 2.497 144 N HA 0.481 5.186 4.740 -0.059 0.000 0.268 144 N C 0.853 176.376 175.510 0.020 0.000 1.171 144 N CA 0.605 53.662 53.050 0.011 0.000 0.948 144 N CB 0.950 39.444 38.487 0.013 0.000 1.069 144 N HN 0.486 nan 8.380 nan 0.000 0.460 145 G N 1.373 110.183 108.800 0.017 0.000 2.441 145 G HA2 0.298 4.223 3.960 -0.059 0.000 0.243 145 G HA3 0.298 4.223 3.960 -0.059 0.000 0.243 145 G C -0.397 174.527 174.900 0.039 0.000 1.281 145 G CA -0.453 44.664 45.100 0.028 0.000 0.854 145 G HN 0.424 nan 8.290 nan 0.000 0.560 146 L N 1.841 123.100 121.223 0.059 0.000 2.296 146 L HA 0.541 4.845 4.340 -0.059 0.000 0.286 146 L C 0.822 177.729 176.870 0.062 0.000 1.023 146 L CA -0.843 54.032 54.840 0.060 0.000 0.812 146 L CB 1.674 43.776 42.059 0.071 0.000 1.223 146 L HN 0.635 nan 8.230 nan 0.000 0.421 147 A N 1.984 124.833 122.820 0.047 0.000 2.351 147 A HA 0.595 4.879 4.320 -0.059 0.000 0.257 147 A C 1.113 178.725 177.584 0.046 0.000 1.087 147 A CA 0.500 52.564 52.037 0.045 0.000 0.798 147 A CB 0.528 19.548 19.000 0.033 0.000 1.033 147 A HN 1.103 nan 8.150 nan 0.000 0.488 148 G N -0.888 107.939 108.800 0.045 0.000 2.159 148 G HA2 0.164 4.088 3.960 -0.059 0.000 0.256 148 G HA3 0.164 4.088 3.960 -0.059 0.000 0.256 148 G C 0.513 175.441 174.900 0.046 0.000 0.977 148 G CA 0.514 45.638 45.100 0.039 0.000 0.652 148 G HN 2.087 nan 8.290 nan 0.000 0.531 149 A N -0.257 122.602 122.820 0.064 0.000 2.340 149 A HA 0.749 5.034 4.320 -0.059 0.000 0.268 149 A C 0.386 178.009 177.584 0.064 0.000 1.100 149 A CA 0.187 52.267 52.037 0.072 0.000 0.803 149 A CB 0.668 19.734 19.000 0.111 0.000 1.043 149 A HN 0.391 nan 8.150 nan 0.000 0.488 150 K N 0.745 121.165 120.400 0.034 0.000 2.422 150 K HA 0.576 4.860 4.320 -0.059 0.000 0.251 150 K C -1.706 174.872 176.600 -0.037 0.000 0.933 150 K CA -0.677 55.618 56.287 0.013 0.000 0.798 150 K CB 2.533 35.039 32.500 0.009 0.000 1.238 150 K HN 0.364 nan 8.250 nan 0.000 0.428 151 V N 2.714 122.597 119.914 -0.052 0.000 2.326 151 V HA 0.207 4.292 4.120 -0.059 0.000 0.281 151 V C -0.581 175.498 176.094 -0.026 0.000 1.015 151 V CA -0.794 61.430 62.300 -0.127 0.000 0.823 151 V CB 1.189 32.868 31.823 -0.239 0.000 1.009 151 V HN 0.713 nan 8.190 nan 0.000 0.436 152 E N 4.184 124.401 120.200 0.027 0.000 2.146 152 E HA 0.513 4.828 4.350 -0.059 0.000 0.282 152 E C -0.973 175.810 176.600 0.304 0.000 0.989 152 E CA -0.623 55.882 56.400 0.174 0.000 0.799 152 E CB 2.105 31.953 29.700 0.245 0.000 1.088 152 E HN 0.425 nan 8.360 nan 0.000 0.397 153 L N 5.316 126.732 121.223 0.321 0.000 2.365 153 L HA 0.640 4.944 4.340 -0.059 0.000 0.273 153 L C -1.763 175.441 176.870 0.557 0.000 1.000 153 L CA -0.473 54.559 54.840 0.320 0.000 0.819 153 L CB 0.667 42.814 42.059 0.146 0.000 1.284 153 L HN 0.629 nan 8.230 nan 0.000 0.418 154 W N 4.876 126.325 121.300 0.248 0.000 3.167 154 W HA 0.788 5.417 4.660 -0.052 0.000 0.324 154 W C -1.523 175.247 176.519 0.419 0.000 1.230 154 W CA -0.615 56.898 57.345 0.281 0.000 1.184 154 W CB 0.734 30.379 29.460 0.308 0.000 1.414 154 W HN 0.938 nan 8.180 nan 0.000 0.551 155 H N 0.764 119.977 119.070 0.240 0.000 2.950 155 H HA 0.653 5.174 4.556 -0.059 0.000 0.307 155 H C -1.519 173.555 175.328 -0.423 0.000 1.403 155 H CA -0.750 55.267 56.048 -0.052 0.000 1.145 155 H CB 0.806 30.467 29.762 -0.168 0.000 1.844 155 H HN 1.002 nan 8.280 nan 0.000 0.515 156 A N 1.396 123.811 122.820 -0.675 0.000 2.351 156 A HA 0.311 4.596 4.320 -0.059 0.000 0.257 156 A C -0.007 177.420 177.584 -0.261 0.000 1.087 156 A CA 0.091 51.664 52.037 -0.774 0.000 0.798 156 A CB -0.060 18.541 19.000 -0.666 0.000 1.033 156 A HN 0.737 nan 8.150 nan 0.000 0.488 157 D N 0.427 120.722 120.400 -0.175 0.000 2.384 157 D HA -0.014 4.590 4.640 -0.059 0.000 0.244 157 D C 0.595 176.916 176.300 0.036 0.000 1.251 157 D CA -0.185 53.796 54.000 -0.031 0.000 0.961 157 D CB 0.167 40.984 40.800 0.028 0.000 1.116 157 D HN 0.495 nan 8.370 nan 0.000 0.484 158 N N -0.993 117.743 118.700 0.061 0.000 2.443 158 N HA -0.121 4.583 4.740 -0.059 0.000 0.184 158 N C 0.302 175.876 175.510 0.107 0.000 1.037 158 N CA 0.789 53.883 53.050 0.073 0.000 0.896 158 N CB 0.061 38.581 38.487 0.056 0.000 0.959 158 N HN 0.316 nan 8.380 nan 0.000 0.442 159 D N -1.102 119.389 120.400 0.152 0.000 2.349 159 D HA 0.126 4.730 4.640 -0.059 0.000 0.215 159 D C 1.048 177.394 176.300 0.076 0.000 1.016 159 D CA 0.681 54.801 54.000 0.200 0.000 0.870 159 D CB 0.058 41.094 40.800 0.393 0.000 0.917 159 D HN 0.301 nan 8.370 nan 0.000 0.524 160 G N 0.642 109.474 108.800 0.054 0.000 2.149 160 G HA2 -0.277 3.648 3.960 -0.059 0.000 0.235 160 G HA3 -0.277 3.648 3.960 -0.059 0.000 0.235 160 G C -0.299 174.534 174.900 -0.112 0.000 1.018 160 G CA -0.286 44.812 45.100 -0.004 0.000 0.728 160 G HN 0.309 nan 8.290 nan 0.000 0.508 161 Y N -0.940 119.399 120.300 0.065 0.000 2.387 161 Y HA 0.660 5.175 4.550 -0.060 0.000 0.336 161 Y C 0.311 176.124 175.900 -0.145 0.000 1.067 161 Y CA -1.083 57.046 58.100 0.048 0.000 1.114 161 Y CB 1.253 39.766 38.460 0.088 0.000 1.208 161 Y HN 0.152 nan 8.280 nan 0.000 0.458 162 Y N 0.941 121.284 120.300 0.072 0.000 2.328 162 Y HA 0.262 4.780 4.550 -0.053 0.000 0.337 162 Y C 0.423 176.358 175.900 0.058 0.000 1.008 162 Y CA -1.105 56.994 58.100 -0.003 0.000 1.129 162 Y CB 1.343 39.654 38.460 -0.248 0.000 1.185 162 Y HN 0.588 nan 8.280 nan 0.000 0.476 163 S N 2.771 118.553 115.700 0.135 0.000 2.558 163 S HA -0.008 4.426 4.470 -0.059 0.000 0.288 163 S C 0.278 174.876 174.600 -0.002 0.000 1.318 163 S CA -0.067 58.129 58.200 -0.006 0.000 1.056 163 S CB 0.597 63.768 63.200 -0.049 0.000 0.853 163 S HN 0.911 nan 8.310 nan 0.000 0.505 164 Q N -0.343 119.328 119.800 -0.215 0.000 2.342 164 Q HA -0.196 4.108 4.340 -0.059 0.000 0.196 164 Q C -0.540 175.020 176.000 -0.733 0.000 0.629 164 Q CA 1.728 57.252 55.803 -0.464 0.000 1.365 164 Q CB -1.815 26.581 28.738 -0.571 0.000 1.406 164 Q HN 0.898 nan 8.270 nan 0.000 0.840 165 F N -0.792 119.111 119.950 -0.079 0.000 2.837 165 F HA 0.558 5.049 4.527 -0.059 0.000 0.328 165 F C 0.195 176.007 175.800 0.021 0.000 1.173 165 F CA 0.184 58.164 58.000 -0.034 0.000 1.160 165 F CB 1.686 40.607 39.000 -0.131 0.000 1.115 165 F HN 0.080 nan 8.300 nan 0.000 0.512 166 A N 0.038 122.892 122.820 0.057 0.000 2.550 166 A HA 0.585 4.869 4.320 -0.059 0.000 0.282 166 A C -2.264 175.229 177.584 -0.152 0.000 1.071 166 A CA -1.028 51.006 52.037 -0.004 0.000 0.838 166 A CB 0.880 19.831 19.000 -0.082 0.000 1.361 166 A HN 0.008 nan 8.150 nan 0.000 0.408 167 P HA -0.213 nan 4.420 nan 0.000 0.218 167 P C 1.130 178.381 177.300 -0.083 0.000 1.146 167 P CA 1.730 64.785 63.100 -0.074 0.000 0.813 167 P CB -0.042 31.644 31.700 -0.024 0.000 0.778 168 H N -1.934 117.037 119.070 -0.166 0.000 2.551 168 H HA 0.135 4.654 4.556 -0.062 0.000 0.266 168 H C 0.409 175.655 175.328 -0.137 0.000 0.977 168 H CA 0.110 56.065 56.048 -0.155 0.000 1.163 168 H CB -0.614 29.034 29.762 -0.191 0.000 1.381 168 H HN 0.145 nan 8.280 nan 0.000 0.581 169 L N 2.584 123.484 121.223 -0.538 0.000 2.307 169 L HA 0.366 4.670 4.340 -0.059 0.000 0.282 169 L C -2.087 174.642 176.870 -0.235 0.000 1.051 169 L CA -2.181 52.415 54.840 -0.407 0.000 0.804 169 L CB 1.377 43.171 42.059 -0.442 0.000 1.197 169 L HN -0.004 nan 8.230 nan 0.000 0.431 170 P HA -0.004 nan 4.420 nan 0.000 0.269 170 P C 0.227 177.415 177.300 -0.187 0.000 1.215 170 P CA -0.313 62.707 63.100 -0.134 0.000 0.780 170 P CB 0.478 32.140 31.700 -0.062 0.000 0.898 171 E N 0.343 120.371 120.200 -0.286 0.000 2.274 171 E HA -0.128 4.186 4.350 -0.059 0.000 0.194 171 E C 0.347 176.587 176.600 -0.599 0.000 0.996 171 E CA 0.860 56.939 56.400 -0.535 0.000 0.840 171 E CB -0.318 28.923 29.700 -0.765 0.000 0.772 171 E HN 0.536 nan 8.360 nan 0.000 0.491 172 W N 1.883 123.153 121.300 -0.049 0.000 3.102 172 W HA 0.282 4.905 4.660 -0.062 0.000 0.401 172 W C 0.333 176.839 176.519 -0.022 0.000 1.070 172 W CA -1.001 56.326 57.345 -0.030 0.000 1.921 172 W CB 0.274 29.719 29.460 -0.026 0.000 1.118 172 W HN -0.076 nan 8.180 nan 0.000 0.647 173 N N 2.337 121.090 118.700 0.089 0.000 2.411 173 N HA -0.051 4.653 4.740 -0.059 0.000 0.265 173 N C 0.728 176.257 175.510 0.030 0.000 1.266 173 N CA 0.696 53.766 53.050 0.034 0.000 0.889 173 N CB 0.347 38.810 38.487 -0.040 0.000 1.069 173 N HN 0.240 nan 8.380 nan 0.000 0.476 174 L N 1.113 122.337 121.223 0.001 0.000 3.717 174 L HA -0.290 4.015 4.340 -0.059 0.000 0.411 174 L C -0.442 176.457 176.870 0.047 0.000 1.233 174 L CA 0.714 55.494 54.840 -0.101 0.000 0.917 174 L CB -1.423 40.390 42.059 -0.409 0.000 1.902 174 L HN 0.654 nan 8.230 nan 0.000 0.894 175 R N -0.371 120.233 120.500 0.173 0.000 2.574 175 R HA 0.794 5.099 4.340 -0.059 0.000 0.288 175 R C 0.181 176.580 176.300 0.166 0.000 1.004 175 R CA -0.061 56.201 56.100 0.270 0.000 0.895 175 R CB 2.205 32.759 30.300 0.423 0.000 1.191 175 R HN 0.130 nan 8.270 nan 0.000 0.444 176 G N -0.122 108.757 108.800 0.132 0.000 2.623 176 G HA2 0.376 4.300 3.960 -0.059 0.000 0.290 176 G HA3 0.376 4.300 3.960 -0.059 0.000 0.290 176 G C -1.434 173.478 174.900 0.020 0.000 1.437 176 G CA -0.479 44.627 45.100 0.011 0.000 0.798 176 G HN 0.346 nan 8.290 nan 0.000 0.488 177 T N -0.420 114.108 114.554 -0.043 0.000 2.788 177 T HA 0.573 4.888 4.350 -0.059 0.000 0.296 177 T C -0.519 174.183 174.700 0.003 0.000 1.009 177 T CA -0.453 61.642 62.100 -0.009 0.000 0.949 177 T CB 0.216 69.069 68.868 -0.024 0.000 0.946 177 T HN 0.348 nan 8.240 nan 0.000 0.453 178 I N 6.116 126.704 120.570 0.030 0.000 2.396 178 I HA 0.290 4.424 4.170 -0.059 0.000 0.289 178 I C 0.302 176.451 176.117 0.053 0.000 1.056 178 I CA -0.578 60.753 61.300 0.053 0.000 1.365 178 I CB 0.780 38.829 38.000 0.082 0.000 1.407 178 I HN 0.557 nan 8.210 nan 0.000 0.509 179 I N 6.750 127.354 120.570 0.057 0.000 2.294 179 I HA 0.268 4.403 4.170 -0.059 0.000 0.295 179 I C 0.886 177.060 176.117 0.095 0.000 1.098 179 I CA -0.183 61.152 61.300 0.059 0.000 1.277 179 I CB -0.143 37.880 38.000 0.038 0.000 1.434 179 I HN 0.601 nan 8.210 nan 0.000 0.498 180 A N 6.216 129.109 122.820 0.122 0.000 2.386 180 A HA 0.321 4.605 4.320 -0.059 0.000 0.248 180 A C 0.535 178.190 177.584 0.119 0.000 1.082 180 A CA -0.520 51.623 52.037 0.177 0.000 0.789 180 A CB 0.287 19.432 19.000 0.241 0.000 1.025 180 A HN 0.751 nan 8.150 nan 0.000 0.490 181 D N 0.533 120.996 120.400 0.106 0.000 2.356 181 D HA 0.069 4.674 4.640 -0.059 0.000 0.258 181 D C 0.560 176.893 176.300 0.055 0.000 1.279 181 D CA 0.172 54.211 54.000 0.066 0.000 1.016 181 D CB -0.040 40.789 40.800 0.048 0.000 1.107 181 D HN 0.515 nan 8.370 nan 0.000 0.544 182 E N -0.993 119.230 120.200 0.038 0.000 2.204 182 E HA -0.119 4.196 4.350 -0.059 0.000 0.195 182 E C 1.275 177.894 176.600 0.031 0.000 0.990 182 E CA 1.064 57.483 56.400 0.032 0.000 0.821 182 E CB -0.006 29.708 29.700 0.023 0.000 0.750 182 E HN 0.419 nan 8.360 nan 0.000 0.477 183 E N -0.828 119.388 120.200 0.027 0.000 2.474 183 E HA 0.124 4.439 4.350 -0.059 0.000 0.195 183 E C 0.922 177.542 176.600 0.034 0.000 1.039 183 E CA 0.576 56.988 56.400 0.020 0.000 0.881 183 E CB 0.940 30.640 29.700 0.001 0.000 0.970 183 E HN 0.311 nan 8.360 nan 0.000 0.486 184 G N 2.153 110.990 108.800 0.062 0.000 2.141 184 G HA2 -0.265 3.660 3.960 -0.059 0.000 0.231 184 G HA3 -0.265 3.660 3.960 -0.059 0.000 0.231 184 G C 0.196 175.174 174.900 0.131 0.000 0.984 184 G CA -0.191 44.977 45.100 0.113 0.000 0.660 184 G HN 0.135 nan 8.290 nan 0.000 0.525 185 R N -0.528 120.000 120.500 0.047 0.000 2.536 185 R HA 0.686 4.991 4.340 -0.059 0.000 0.279 185 R C -0.116 176.194 176.300 0.018 0.000 1.001 185 R CA -0.372 55.669 56.100 -0.099 0.000 1.027 185 R CB 0.887 31.117 30.300 -0.117 0.000 1.096 185 R HN 0.566 nan 8.270 nan 0.000 0.502 186 Y N -2.069 118.265 120.300 0.057 0.000 2.571 186 Y HA 0.489 5.003 4.550 -0.061 0.000 0.341 186 Y C -0.958 174.977 175.900 0.059 0.000 1.076 186 Y CA -1.226 56.924 58.100 0.083 0.000 1.029 186 Y CB 1.797 40.344 38.460 0.146 0.000 1.308 186 Y HN 0.513 nan 8.280 nan 0.000 0.461 187 E N 2.956 123.302 120.200 0.242 0.000 2.361 187 E HA 0.502 4.817 4.350 -0.059 0.000 0.270 187 E C -2.057 174.685 176.600 0.235 0.000 0.911 187 E CA -0.423 56.091 56.400 0.190 0.000 0.818 187 E CB 1.266 31.030 29.700 0.107 0.000 1.332 187 E HN 0.801 nan 8.360 nan 0.000 0.402 188 I N 3.274 124.026 120.570 0.304 0.000 2.418 188 I HA 0.228 4.363 4.170 -0.059 0.000 0.287 188 I C 0.076 176.328 176.117 0.226 0.000 1.008 188 I CA -0.738 60.730 61.300 0.279 0.000 1.104 188 I CB 2.094 40.309 38.000 0.359 0.000 1.264 188 I HN 0.352 nan 8.210 nan 0.000 0.438 189 T N 3.859 118.504 114.554 0.151 0.000 2.795 189 T HA 0.591 4.906 4.350 -0.059 0.000 0.282 189 T C -0.397 174.366 174.700 0.105 0.000 0.980 189 T CA -0.045 62.115 62.100 0.100 0.000 1.012 189 T CB 1.448 70.346 68.868 0.050 0.000 0.936 189 T HN 0.785 nan 8.240 nan 0.000 0.457 190 T N 3.133 117.742 114.554 0.093 0.000 2.598 190 T HA 0.627 4.941 4.350 -0.059 0.000 0.289 190 T C -0.876 173.873 174.700 0.081 0.000 1.056 190 T CA -0.619 61.557 62.100 0.126 0.000 1.088 190 T CB 0.658 69.674 68.868 0.246 0.000 1.519 190 T HN 0.842 nan 8.240 nan 0.000 0.488 191 I N 0.619 121.267 120.570 0.129 0.000 2.676 191 I HA 0.768 4.903 4.170 -0.059 0.000 0.309 191 I C -0.311 175.801 176.117 -0.007 0.000 0.990 191 I CA -1.025 60.311 61.300 0.061 0.000 1.168 191 I CB 1.556 39.597 38.000 0.069 0.000 1.343 191 I HN 0.515 nan 8.210 nan 0.000 0.482 192 Q N 5.405 125.147 119.800 -0.096 0.000 2.281 192 Q HA 0.404 4.709 4.340 -0.059 0.000 0.267 192 Q C -2.484 173.368 176.000 -0.246 0.000 1.053 192 Q CA -1.372 54.279 55.803 -0.254 0.000 0.905 192 Q CB 0.623 29.208 28.738 -0.255 0.000 1.195 192 Q HN 0.435 nan 8.270 nan 0.000 0.398 193 P HA 0.194 nan 4.420 nan 0.000 0.269 193 P C -1.488 175.718 177.300 -0.157 0.000 1.209 193 P CA -0.015 62.969 63.100 -0.193 0.000 0.776 193 P CB 1.036 32.615 31.700 -0.201 0.000 0.876 194 A N 3.641 126.450 122.820 -0.018 0.000 2.354 194 A HA 0.729 5.013 4.320 -0.059 0.000 0.321 194 A C -2.567 175.133 177.584 0.194 0.000 1.125 194 A CA -2.061 50.008 52.037 0.054 0.000 0.799 194 A CB -0.048 18.989 19.000 0.062 0.000 1.293 194 A HN 0.347 nan 8.150 nan 0.000 0.452 195 P HA 0.064 nan 4.420 nan 0.000 0.266 195 P C -1.289 176.370 177.300 0.598 0.000 1.186 195 P CA 0.801 64.183 63.100 0.470 0.000 0.767 195 P CB 0.052 32.029 31.700 0.461 0.000 0.820 196 Y N 2.075 122.672 120.300 0.494 0.000 2.328 196 Y HA 0.307 4.817 4.550 -0.067 0.000 0.333 196 Y C 0.057 175.976 175.900 0.032 0.000 0.958 196 Y CA -0.787 57.490 58.100 0.296 0.000 1.167 196 Y CB 1.229 39.893 38.460 0.341 0.000 1.151 196 Y HN 0.276 nan 8.280 nan 0.000 0.470 197 Q N 7.359 126.450 119.800 -1.182 0.000 2.279 197 Q HA 0.372 4.677 4.340 -0.059 0.000 0.256 197 Q C -0.279 174.938 176.000 -1.306 0.000 0.937 197 Q CA -0.855 53.944 55.803 -1.672 0.000 0.933 197 Q CB 0.714 28.317 28.738 -1.891 0.000 1.189 197 Q HN 0.850 nan 8.270 nan 0.000 0.417 198 I N 1.977 122.043 120.570 -0.839 0.000 2.692 198 I HA 0.329 4.463 4.170 -0.059 0.000 0.284 198 I C -2.221 173.699 176.117 -0.328 0.000 1.159 198 I CA -2.072 58.985 61.300 -0.405 0.000 1.423 198 I CB 0.426 38.343 38.000 -0.138 0.000 1.380 198 I HN 0.473 nan 8.210 nan 0.000 0.580 199 P HA 0.006 nan 4.420 nan 0.000 0.258 199 P C 0.354 177.615 177.300 -0.065 0.000 1.187 199 P CA 0.273 63.318 63.100 -0.090 0.000 0.767 199 P CB 0.450 32.166 31.700 0.028 0.000 0.770 200 T N -1.769 112.734 114.554 -0.085 0.000 3.054 200 T HA 0.047 4.361 4.350 -0.059 0.000 0.255 200 T C 0.570 175.272 174.700 0.002 0.000 1.035 200 T CA 0.055 62.131 62.100 -0.041 0.000 0.941 200 T CB -0.494 68.329 68.868 -0.075 0.000 1.026 200 T HN 0.248 nan 8.240 nan 0.000 0.533 201 D N 0.842 121.244 120.400 0.004 0.000 2.328 201 D HA 0.346 4.951 4.640 -0.059 0.000 0.221 201 D C 1.109 177.421 176.300 0.021 0.000 1.072 201 D CA -0.376 53.633 54.000 0.015 0.000 0.850 201 D CB 0.008 40.817 40.800 0.014 0.000 0.922 201 D HN 0.511 nan 8.370 nan 0.000 0.516 202 G N 0.412 109.228 108.800 0.027 0.000 2.795 202 G HA2 0.390 4.315 3.960 -0.059 0.000 0.267 202 G HA3 0.390 4.315 3.960 -0.059 0.000 0.267 202 G C -1.770 173.154 174.900 0.041 0.000 1.362 202 G CA -1.500 43.606 45.100 0.010 0.000 1.048 202 G HN -0.205 nan 8.290 nan 0.000 0.547 203 P HA -0.050 nan 4.420 nan 0.000 0.216 203 P C 1.937 179.433 177.300 0.326 0.000 1.150 203 P CA 1.652 64.768 63.100 0.027 0.000 0.837 203 P CB 0.025 31.466 31.700 -0.432 0.000 0.786 204 T N -0.902 113.797 114.554 0.242 0.000 2.708 204 T HA -0.097 4.218 4.350 -0.059 0.000 0.266 204 T C 2.061 177.035 174.700 0.457 0.000 1.037 204 T CA 1.814 64.202 62.100 0.480 0.000 1.146 204 T CB -1.342 67.764 68.868 0.398 0.000 0.865 204 T HN 0.179 nan 8.240 nan 0.000 0.435 205 G N 0.784 109.735 108.800 0.252 0.000 2.476 205 G HA2 -0.310 3.615 3.960 -0.059 0.000 0.218 205 G HA3 -0.310 3.615 3.960 -0.059 0.000 0.218 205 G C 1.441 176.441 174.900 0.168 0.000 1.164 205 G CA 1.147 46.342 45.100 0.159 0.000 0.768 205 G HN 0.524 nan 8.290 nan 0.000 0.560 206 Q N -0.733 119.188 119.800 0.201 0.000 2.077 206 Q HA -0.192 4.112 4.340 -0.059 0.000 0.206 206 Q C 2.238 178.348 176.000 0.184 0.000 0.989 206 Q CA 1.817 57.730 55.803 0.182 0.000 0.853 206 Q CB -0.327 28.544 28.738 0.223 0.000 0.907 206 Q HN 0.487 nan 8.270 nan 0.000 0.418 207 F N 0.795 120.822 119.950 0.129 0.000 2.069 207 F HA -0.222 4.269 4.527 -0.060 0.000 0.298 207 F C 1.812 177.588 175.800 -0.039 0.000 1.113 207 F CA 1.705 59.684 58.000 -0.036 0.000 1.214 207 F CB -0.312 38.711 39.000 0.038 0.000 0.978 207 F HN 0.076 nan 8.300 nan 0.000 0.474 208 I N 0.301 120.861 120.570 -0.017 0.000 2.142 208 I HA -0.271 3.864 4.170 -0.059 0.000 0.240 208 I C 2.445 178.467 176.117 -0.158 0.000 1.078 208 I CA 1.811 63.025 61.300 -0.144 0.000 1.343 208 I CB -0.710 37.351 38.000 0.102 0.000 1.046 208 I HN 0.194 nan 8.210 nan 0.000 0.405 209 E N 1.845 122.009 120.200 -0.060 0.000 2.118 209 E HA -0.228 4.086 4.350 -0.059 0.000 0.195 209 E C 2.007 178.547 176.600 -0.100 0.000 0.992 209 E CA 1.826 58.189 56.400 -0.062 0.000 0.804 209 E CB -0.261 29.432 29.700 -0.012 0.000 0.741 209 E HN 0.426 nan 8.360 nan 0.000 0.458 210 A N 0.378 123.125 122.820 -0.121 0.000 2.172 210 A HA -0.160 4.124 4.320 -0.059 0.000 0.216 210 A C 1.750 179.219 177.584 -0.192 0.000 1.154 210 A CA 1.500 53.455 52.037 -0.136 0.000 0.701 210 A CB -0.510 18.416 19.000 -0.124 0.000 0.789 210 A HN 0.536 nan 8.150 nan 0.000 0.465 211 Q N -1.878 117.763 119.800 -0.265 0.000 2.155 211 Q HA 0.201 4.505 4.340 -0.059 0.000 0.220 211 Q C -0.367 175.510 176.000 -0.206 0.000 0.819 211 Q CA -0.183 55.466 55.803 -0.257 0.000 1.032 211 Q CB 0.014 28.532 28.738 -0.367 0.000 1.151 211 Q HN 0.305 nan 8.270 nan 0.000 0.487 212 N N 0.393 118.986 118.700 -0.178 0.000 2.747 212 N HA -0.145 4.560 4.740 -0.059 0.000 0.249 212 N C 0.148 175.476 175.510 -0.304 0.000 1.107 212 N CA 1.220 54.168 53.050 -0.171 0.000 0.707 212 N CB -1.552 36.868 38.487 -0.111 0.000 1.054 212 N HN 0.644 nan 8.380 nan 0.000 0.555 213 G N -0.986 107.631 108.800 -0.305 0.000 2.588 213 G HA2 0.363 4.288 3.960 -0.059 0.000 0.278 213 G HA3 0.363 4.288 3.960 -0.059 0.000 0.278 213 G C -0.350 174.262 174.900 -0.480 0.000 1.307 213 G CA -0.267 44.615 45.100 -0.363 0.000 1.016 213 G HN 0.436 nan 8.290 nan 0.000 0.503 214 H N 0.228 119.335 119.070 0.061 0.000 2.860 214 H HA 0.252 4.774 4.556 -0.056 0.000 0.312 214 H C -2.095 173.193 175.328 -0.068 0.000 0.995 214 H CA -1.584 54.495 56.048 0.051 0.000 1.311 214 H CB 2.161 31.999 29.762 0.127 0.000 1.478 214 H HN 0.274 nan 8.280 nan 0.000 0.508 215 P HA 0.064 nan 4.420 nan 0.000 0.226 215 P C -0.769 176.173 177.300 -0.596 0.000 1.758 215 P CA 0.047 62.983 63.100 -0.273 0.000 0.896 215 P CB -0.561 30.948 31.700 -0.318 0.000 1.784 216 W N 0.571 121.581 121.300 -0.483 0.000 2.915 216 W HA 0.440 5.072 4.660 -0.046 0.000 0.337 216 W C 0.331 176.597 176.519 -0.422 0.000 1.102 216 W CA -0.661 56.254 57.345 -0.717 0.000 1.224 216 W CB 2.071 30.404 29.460 -1.878 0.000 1.416 216 W HN -0.218 nan 8.180 nan 0.000 0.503 217 R N 2.745 123.319 120.500 0.124 0.000 2.732 217 R HA 0.491 4.795 4.340 -0.059 0.000 0.278 217 R C -2.379 174.193 176.300 0.454 0.000 0.976 217 R CA -1.856 54.406 56.100 0.269 0.000 0.963 217 R CB 1.496 32.017 30.300 0.368 0.000 1.150 217 R HN 0.083 nan 8.270 nan 0.000 0.478 218 P HA 0.018 nan 4.420 nan 0.000 0.272 218 P C -0.537 177.139 177.300 0.627 0.000 1.223 218 P CA -0.182 63.226 63.100 0.514 0.000 0.784 218 P CB 0.548 32.455 31.700 0.346 0.000 0.923 219 A N 3.277 126.406 122.820 0.515 0.000 2.603 219 A HA 0.147 4.431 4.320 -0.059 0.000 0.235 219 A C 0.674 178.554 177.584 0.494 0.000 1.035 219 A CA 0.673 52.955 52.037 0.408 0.000 0.755 219 A CB -0.791 18.370 19.000 0.269 0.000 0.954 219 A HN 0.866 nan 8.150 nan 0.000 0.511 220 H N -0.039 119.128 119.070 0.161 0.000 3.064 220 H HA 0.567 5.088 4.556 -0.058 0.000 0.352 220 H C -1.892 173.269 175.328 -0.279 0.000 1.260 220 H CA -1.152 54.799 56.048 -0.163 0.000 1.160 220 H CB 0.496 30.012 29.762 -0.410 0.000 1.879 220 H HN 0.500 nan 8.280 nan 0.000 0.544 221 L N 2.288 123.263 121.223 -0.415 0.000 2.322 221 L HA 0.344 4.649 4.340 -0.059 0.000 0.279 221 L C 0.126 176.634 176.870 -0.604 0.000 1.036 221 L CA -0.796 53.756 54.840 -0.479 0.000 0.807 221 L CB 1.236 42.975 42.059 -0.534 0.000 1.226 221 L HN 0.517 nan 8.230 nan 0.000 0.433 222 H N 3.871 122.584 119.070 -0.594 0.000 2.458 222 H HA 0.625 5.147 4.556 -0.057 0.000 0.330 222 H C -0.893 173.895 175.328 -0.899 0.000 1.111 222 H CA -0.443 54.992 56.048 -1.022 0.000 1.245 222 H CB 2.102 30.489 29.762 -2.291 0.000 1.456 222 H HN 0.283 nan 8.280 nan 0.000 0.488 223 L N 3.817 124.760 121.223 -0.466 0.000 2.445 223 L HA 0.422 4.727 4.340 -0.059 0.000 0.262 223 L C -0.499 176.352 176.870 -0.033 0.000 0.974 223 L CA -0.279 54.452 54.840 -0.182 0.000 0.822 223 L CB 2.337 44.222 42.059 -0.291 0.000 1.339 223 L HN 0.453 nan 8.230 nan 0.000 0.409 224 I N 2.740 123.364 120.570 0.089 0.000 2.418 224 I HA 0.600 4.735 4.170 -0.059 0.000 0.287 224 I C -0.919 175.117 176.117 -0.134 0.000 1.008 224 I CA -0.841 60.439 61.300 -0.033 0.000 1.104 224 I CB 1.971 39.936 38.000 -0.059 0.000 1.264 224 I HN 0.177 nan 8.210 nan 0.000 0.438 225 V N 4.884 124.667 119.914 -0.217 0.000 2.540 225 V HA 0.683 4.767 4.120 -0.059 0.000 0.302 225 V C -0.224 175.806 176.094 -0.107 0.000 1.035 225 V CA -0.416 61.733 62.300 -0.253 0.000 0.873 225 V CB 1.887 33.382 31.823 -0.546 0.000 0.992 225 V HN 0.874 nan 8.190 nan 0.000 0.428 226 S N 2.806 118.474 115.700 -0.054 0.000 2.556 226 S HA 0.989 5.424 4.470 -0.059 0.000 0.271 226 S C -0.789 173.819 174.600 0.014 0.000 1.135 226 S CA -0.267 57.926 58.200 -0.012 0.000 0.858 226 S CB 2.374 65.567 63.200 -0.012 0.000 1.114 226 S HN 1.749 nan 8.310 nan 0.000 0.468 227 A N 1.306 124.140 122.820 0.024 0.000 2.604 227 A HA 0.878 5.163 4.320 -0.059 0.000 0.295 227 A C -3.420 174.181 177.584 0.028 0.000 1.067 227 A CA -1.621 50.437 52.037 0.035 0.000 0.683 227 A CB 0.920 19.950 19.000 0.051 0.000 1.281 227 A HN 0.588 nan 8.150 nan 0.000 0.407 228 P HA 0.378 nan 4.420 nan 0.000 0.268 228 P C 1.046 178.360 177.300 0.023 0.000 1.204 228 P CA 1.949 65.062 63.100 0.022 0.000 0.768 228 P CB 0.850 32.562 31.700 0.021 0.000 0.842 229 G N 1.044 109.856 108.800 0.019 0.000 2.179 229 G HA2 -0.202 3.722 3.960 -0.059 0.000 0.260 229 G HA3 -0.202 3.722 3.960 -0.059 0.000 0.260 229 G C 0.079 174.992 174.900 0.021 0.000 0.977 229 G CA 0.008 45.119 45.100 0.019 0.000 0.641 229 G HN 0.506 nan 8.290 nan 0.000 0.533 230 K N 0.523 120.937 120.400 0.024 0.000 2.267 230 K HA 0.518 4.803 4.320 -0.059 0.000 0.246 230 K C -0.143 176.470 176.600 0.022 0.000 0.954 230 K CA -0.887 55.416 56.287 0.027 0.000 0.824 230 K CB 1.833 34.355 32.500 0.036 0.000 1.167 230 K HN 0.368 nan 8.250 nan 0.000 0.431 231 E N 1.266 121.480 120.200 0.023 0.000 2.290 231 E HA 0.114 4.428 4.350 -0.059 0.000 0.277 231 E C -0.674 175.936 176.600 0.017 0.000 1.035 231 E CA -0.128 56.283 56.400 0.018 0.000 0.873 231 E CB 0.709 30.421 29.700 0.021 0.000 1.029 231 E HN 0.395 nan 8.360 nan 0.000 0.419 232 S N 2.281 117.984 115.700 0.004 0.000 2.576 232 S HA 0.110 4.545 4.470 -0.059 0.000 0.272 232 S C -0.353 174.242 174.600 -0.009 0.000 1.352 232 S CA -0.667 57.527 58.200 -0.010 0.000 1.021 232 S CB 1.465 64.649 63.200 -0.026 0.000 0.887 232 S HN 0.453 nan 8.310 nan 0.000 0.542 233 V N 2.524 122.424 119.914 -0.023 0.000 2.531 233 V HA 0.489 4.573 4.120 -0.059 0.000 0.301 233 V C -0.470 175.598 176.094 -0.042 0.000 1.034 233 V CA -0.356 61.938 62.300 -0.009 0.000 0.865 233 V CB 1.953 33.801 31.823 0.042 0.000 0.995 233 V HN 0.920 nan 8.190 nan 0.000 0.424 234 T N 5.554 120.095 114.554 -0.022 0.000 2.744 234 T HA 0.614 4.928 4.350 -0.059 0.000 0.291 234 T C -0.169 174.530 174.700 -0.001 0.000 0.957 234 T CA 0.086 62.177 62.100 -0.015 0.000 1.002 234 T CB 1.169 70.031 68.868 -0.011 0.000 0.919 234 T HN 0.955 nan 8.240 nan 0.000 0.468 235 T N 2.743 117.277 114.554 -0.033 0.000 2.645 235 T HA 0.570 4.885 4.350 -0.059 0.000 0.300 235 T C -1.918 172.679 174.700 -0.171 0.000 1.210 235 T CA -0.614 61.460 62.100 -0.045 0.000 1.034 235 T CB 1.644 70.530 68.868 0.031 0.000 1.537 235 T HN 0.571 nan 8.240 nan 0.000 0.492 236 Q N 0.427 120.075 119.800 -0.254 0.000 2.435 236 Q HA 0.616 4.920 4.340 -0.059 0.000 0.282 236 Q C -1.641 173.953 176.000 -0.676 0.000 1.020 236 Q CA -0.760 54.715 55.803 -0.545 0.000 0.820 236 Q CB 2.794 31.123 28.738 -0.682 0.000 1.436 236 Q HN 0.517 nan 8.270 nan 0.000 0.395 237 L N 1.692 122.397 121.223 -0.862 0.000 2.381 237 L HA 0.627 4.931 4.340 -0.059 0.000 0.268 237 L C -1.264 174.958 176.870 -1.079 0.000 0.997 237 L CA -0.664 53.660 54.840 -0.859 0.000 0.818 237 L CB 1.208 42.818 42.059 -0.748 0.000 1.310 237 L HN 0.629 nan 8.230 nan 0.000 0.416 238 Y N 0.818 120.775 120.300 -0.570 0.000 2.805 238 Y HA 0.636 5.145 4.550 -0.068 0.000 0.321 238 Y C -0.817 174.564 175.900 -0.865 0.000 1.203 238 Y CA -0.879 56.920 58.100 -0.502 0.000 1.165 238 Y CB 1.298 39.667 38.460 -0.152 0.000 1.371 238 Y HN 0.164 nan 8.280 nan 0.000 0.564 239 F N 0.222 120.274 119.950 0.169 0.000 2.539 239 F HA 0.380 4.908 4.527 0.001 0.000 0.318 239 F C -0.180 175.663 175.800 0.072 0.000 1.135 239 F CA -1.307 56.744 58.000 0.085 0.000 0.915 239 F CB 1.794 40.825 39.000 0.052 0.000 1.176 239 F HN 0.158 nan 8.300 nan 0.000 0.440 240 K N 1.519 122.032 120.400 0.190 0.000 2.511 240 K HA 0.310 4.594 4.320 -0.059 0.000 0.280 240 K C 1.160 177.823 176.600 0.104 0.000 1.008 240 K CA 1.450 57.805 56.287 0.112 0.000 1.050 240 K CB 0.180 32.735 32.500 0.091 0.000 0.889 240 K HN 0.978 nan 8.250 nan 0.000 0.484 241 G N 2.380 111.214 108.800 0.057 0.000 2.179 241 G HA2 -0.253 3.672 3.960 -0.059 0.000 0.260 241 G HA3 -0.253 3.672 3.960 -0.059 0.000 0.260 241 G C 0.422 175.329 174.900 0.013 0.000 0.977 241 G CA 0.014 45.128 45.100 0.024 0.000 0.641 241 G HN 0.962 nan 8.290 nan 0.000 0.533 242 G N -0.091 108.748 108.800 0.064 0.000 2.544 242 G HA2 0.459 4.384 3.960 -0.059 0.000 0.242 242 G HA3 0.459 4.384 3.960 -0.059 0.000 0.242 242 G C 0.158 175.049 174.900 -0.016 0.000 1.247 242 G CA -0.192 44.948 45.100 0.067 0.000 0.840 242 G HN 0.250 nan 8.290 nan 0.000 0.578 243 E N 0.337 120.482 120.200 -0.092 0.000 2.414 243 E HA 0.003 4.318 4.350 -0.059 0.000 0.263 243 E C -0.026 176.501 176.600 -0.122 0.000 1.000 243 E CA 0.183 56.382 56.400 -0.334 0.000 0.914 243 E CB 0.310 29.666 29.700 -0.574 0.000 0.948 243 E HN 0.655 nan 8.360 nan 0.000 0.444 244 W N 0.507 121.778 121.300 -0.049 0.000 2.046 244 W HA -0.259 4.361 4.660 -0.066 0.000 0.263 244 W C 1.141 177.646 176.519 -0.023 0.000 1.048 244 W CA -0.217 57.117 57.345 -0.018 0.000 0.474 244 W CB -1.774 27.725 29.460 0.064 0.000 2.069 244 W HN 0.481 nan 8.180 nan 0.000 1.264 245 I N 1.509 122.134 120.570 0.093 0.000 2.335 245 I HA -0.215 3.919 4.170 -0.059 0.000 0.251 245 I C 2.174 178.266 176.117 -0.040 0.000 1.129 245 I CA 2.721 64.021 61.300 0.001 0.000 1.402 245 I CB -0.766 37.228 38.000 -0.010 0.000 1.069 245 I HN 0.190 nan 8.210 nan 0.000 0.424 246 D N -1.036 119.357 120.400 -0.011 0.000 2.363 246 D HA -0.015 4.589 4.640 -0.059 0.000 0.214 246 D C 0.675 176.989 176.300 0.023 0.000 1.093 246 D CA 0.313 54.302 54.000 -0.018 0.000 0.837 246 D CB -0.088 40.692 40.800 -0.032 0.000 0.948 246 D HN 0.286 nan 8.370 nan 0.000 0.507 247 S N -0.685 115.067 115.700 0.087 0.000 2.686 247 S HA 0.113 4.548 4.470 -0.059 0.000 0.223 247 S C -0.710 174.006 174.600 0.193 0.000 0.885 247 S CA -0.944 57.350 58.200 0.157 0.000 1.115 247 S CB -0.107 63.232 63.200 0.230 0.000 1.459 247 S HN -0.021 nan 8.310 nan 0.000 0.444 248 D N 1.455 121.903 120.400 0.081 0.000 2.371 248 D HA 0.127 4.732 4.640 -0.059 0.000 0.256 248 D C 1.199 177.492 176.300 -0.011 0.000 1.193 248 D CA -0.017 54.004 54.000 0.035 0.000 0.881 248 D CB 1.643 42.400 40.800 -0.072 0.000 1.143 248 D HN 0.095 nan 8.370 nan 0.000 0.473 249 V N 4.226 124.126 119.914 -0.023 0.000 2.594 249 V HA -0.157 3.928 4.120 -0.059 0.000 0.253 249 V C 1.815 177.767 176.094 -0.237 0.000 1.069 249 V CA 2.364 64.619 62.300 -0.075 0.000 1.082 249 V CB -0.397 31.368 31.823 -0.098 0.000 0.680 249 V HN 0.705 nan 8.190 nan 0.000 0.469 250 A N -1.382 121.300 122.820 -0.229 0.000 2.251 250 A HA 0.195 4.480 4.320 -0.059 0.000 0.209 250 A C 1.339 178.771 177.584 -0.254 0.000 1.187 250 A CA 0.849 52.723 52.037 -0.271 0.000 0.823 250 A CB -0.240 18.644 19.000 -0.193 0.000 0.846 250 A HN 0.889 nan 8.150 nan 0.000 0.486 251 S N -2.234 113.317 115.700 -0.249 0.000 3.641 251 S HA -0.222 4.213 4.470 -0.059 0.000 0.346 251 S C 0.823 175.271 174.600 -0.254 0.000 1.074 251 S CA 0.774 58.774 58.200 -0.334 0.000 1.026 251 S CB -1.726 61.046 63.200 -0.714 0.000 0.908 251 S HN 1.569 nan 8.310 nan 0.000 0.479 252 A N -0.043 122.682 122.820 -0.158 0.000 2.469 252 A HA 0.456 4.740 4.320 -0.059 0.000 0.245 252 A C 0.836 178.381 177.584 -0.065 0.000 1.221 252 A CA 0.658 52.659 52.037 -0.060 0.000 0.946 252 A CB 0.327 19.316 19.000 -0.018 0.000 1.049 252 A HN 0.825 nan 8.150 nan 0.000 0.529 253 T N -0.865 113.538 114.554 -0.252 0.000 2.882 253 T HA 0.612 4.926 4.350 -0.059 0.000 0.287 253 T C -0.486 174.080 174.700 -0.224 0.000 0.992 253 T CA -0.359 61.426 62.100 -0.525 0.000 1.076 253 T CB 1.186 69.463 68.868 -0.985 0.000 0.961 253 T HN 0.225 nan 8.240 nan 0.000 0.490 254 K N 3.483 123.819 120.400 -0.106 0.000 2.371 254 K HA 0.393 4.678 4.320 -0.059 0.000 0.251 254 K C -2.097 174.499 176.600 -0.008 0.000 0.934 254 K CA -2.484 53.790 56.287 -0.022 0.000 0.798 254 K CB 2.187 34.713 32.500 0.044 0.000 1.204 254 K HN 0.201 nan 8.250 nan 0.000 0.427 255 P HA -0.199 nan 4.420 nan 0.000 0.216 255 P C 0.225 177.554 177.300 0.049 0.000 1.150 255 P CA 1.390 64.497 63.100 0.011 0.000 0.843 255 P CB 0.319 32.025 31.700 0.011 0.000 0.787 256 E N -1.070 119.172 120.200 0.069 0.000 2.338 256 E HA -0.057 4.257 4.350 -0.059 0.000 0.197 256 E C 1.383 178.081 176.600 0.163 0.000 1.007 256 E CA 0.690 57.157 56.400 0.111 0.000 0.849 256 E CB -0.647 29.120 29.700 0.111 0.000 0.774 256 E HN 0.292 nan 8.360 nan 0.000 0.506 257 L N 0.535 121.829 121.223 0.118 0.000 2.700 257 L HA 0.279 4.583 4.340 -0.059 0.000 0.234 257 L C 0.049 176.930 176.870 0.018 0.000 1.156 257 L CA -0.262 54.610 54.840 0.054 0.000 0.946 257 L CB 0.235 42.372 42.059 0.130 0.000 1.216 257 L HN 0.034 nan 8.230 nan 0.000 0.493 258 I N 1.425 122.028 120.570 0.055 0.000 2.312 258 I HA 0.176 4.310 4.170 -0.059 0.000 0.291 258 I C -0.099 176.012 176.117 -0.011 0.000 1.031 258 I CA -0.238 61.073 61.300 0.018 0.000 1.293 258 I CB 0.995 39.017 38.000 0.037 0.000 1.403 258 I HN 0.020 nan 8.210 nan 0.000 0.484 259 L N 5.736 126.882 121.223 -0.127 0.000 2.379 259 L HA 0.338 4.642 4.340 -0.059 0.000 0.269 259 L C -0.078 176.829 176.870 0.062 0.000 1.084 259 L CA -0.259 54.555 54.840 -0.043 0.000 0.802 259 L CB 0.924 42.876 42.059 -0.179 0.000 1.175 259 L HN 0.527 nan 8.230 nan 0.000 0.448 260 D N 2.225 122.695 120.400 0.117 0.000 2.502 260 D HA 0.331 4.936 4.640 -0.059 0.000 0.301 260 D C -2.457 173.936 176.300 0.155 0.000 1.202 260 D CA -1.632 52.447 54.000 0.131 0.000 0.878 260 D CB 0.761 41.615 40.800 0.091 0.000 1.062 260 D HN 0.093 nan 8.370 nan 0.000 0.499 261 P HA 0.212 nan 4.420 nan 0.000 0.272 261 P C -0.638 176.755 177.300 0.156 0.000 1.223 261 P CA -0.360 62.861 63.100 0.203 0.000 0.784 261 P CB 0.659 32.506 31.700 0.246 0.000 0.923 262 K N 0.690 121.191 120.400 0.168 0.000 2.221 262 K HA 0.415 4.699 4.320 -0.059 0.000 0.258 262 K C -0.171 176.541 176.600 0.187 0.000 0.944 262 K CA -0.471 55.901 56.287 0.141 0.000 0.823 262 K CB 1.571 34.135 32.500 0.108 0.000 1.113 262 K HN 0.283 nan 8.250 nan 0.000 0.431 263 T N 1.092 115.727 114.554 0.136 0.000 2.771 263 T HA 0.461 4.775 4.350 -0.059 0.000 0.291 263 T C 0.296 175.084 174.700 0.147 0.000 0.954 263 T CA -0.382 61.809 62.100 0.152 0.000 1.045 263 T CB 0.502 69.423 68.868 0.089 0.000 0.917 263 T HN 0.624 nan 8.240 nan 0.000 0.484 264 G N 2.772 111.708 108.800 0.226 0.000 2.522 264 G HA2 0.267 4.191 3.960 -0.059 0.000 0.304 264 G HA3 0.267 4.191 3.960 -0.059 0.000 0.304 264 G C 0.565 175.519 174.900 0.091 0.000 1.210 264 G CA -0.568 44.601 45.100 0.115 0.000 0.960 264 G HN 0.741 nan 8.290 nan 0.000 0.497 265 D N -0.156 120.269 120.400 0.042 0.000 2.350 265 D HA -0.098 4.507 4.640 -0.059 0.000 0.216 265 D C 1.543 177.876 176.300 0.054 0.000 0.968 265 D CA 1.053 55.076 54.000 0.037 0.000 0.894 265 D CB 0.151 40.960 40.800 0.015 0.000 0.909 265 D HN 0.544 nan 8.370 nan 0.000 0.520 266 D N -0.778 119.675 120.400 0.088 0.000 2.349 266 D HA 0.068 4.672 4.640 -0.059 0.000 0.224 266 D C 1.598 177.953 176.300 0.092 0.000 1.029 266 D CA 0.650 54.707 54.000 0.096 0.000 0.879 266 D CB -0.265 40.614 40.800 0.133 0.000 0.906 266 D HN 0.159 nan 8.370 nan 0.000 0.528 267 G N 0.071 108.926 108.800 0.092 0.000 2.184 267 G HA2 -0.350 3.574 3.960 -0.059 0.000 0.264 267 G HA3 -0.350 3.574 3.960 -0.059 0.000 0.264 267 G C 0.232 175.172 174.900 0.068 0.000 0.975 267 G CA 0.435 45.576 45.100 0.068 0.000 0.642 267 G HN 0.494 nan 8.290 nan 0.000 0.536 268 K N 0.418 120.884 120.400 0.111 0.000 2.118 268 K HA 0.401 4.686 4.320 -0.059 0.000 0.264 268 K C 0.112 176.718 176.600 0.010 0.000 1.000 268 K CA -0.452 55.837 56.287 0.004 0.000 0.929 268 K CB 0.598 33.028 32.500 -0.117 0.000 1.021 268 K HN 0.355 nan 8.250 nan 0.000 0.463 269 N N 1.606 120.238 118.700 -0.113 0.000 2.422 269 N HA 0.186 4.891 4.740 -0.059 0.000 0.266 269 N C -1.392 174.032 175.510 -0.143 0.000 1.007 269 N CA -0.440 52.597 53.050 -0.022 0.000 0.941 269 N CB 0.613 39.093 38.487 -0.012 0.000 1.115 269 N HN 0.321 nan 8.380 nan 0.000 0.492 270 Y N 1.049 121.401 120.300 0.086 0.000 2.377 270 Y HA 0.640 5.156 4.550 -0.057 0.000 0.339 270 Y C -0.034 175.929 175.900 0.105 0.000 1.011 270 Y CA -0.807 57.347 58.100 0.090 0.000 1.093 270 Y CB 1.674 40.166 38.460 0.053 0.000 1.201 270 Y HN 0.131 nan 8.280 nan 0.000 0.455 271 V N 2.295 122.357 119.914 0.246 0.000 2.924 271 V HA 0.529 4.614 4.120 -0.059 0.000 0.300 271 V C -1.052 175.091 176.094 0.083 0.000 1.227 271 V CA -0.441 61.976 62.300 0.194 0.000 0.954 271 V CB 2.454 34.431 31.823 0.257 0.000 1.055 271 V HN 0.851 nan 8.190 nan 0.000 0.429 272 T N 4.583 119.148 114.554 0.018 0.000 2.823 272 T HA 0.748 5.063 4.350 -0.059 0.000 0.279 272 T C -1.511 173.137 174.700 -0.086 0.000 0.998 272 T CA -0.327 61.697 62.100 -0.127 0.000 0.994 272 T CB 1.371 70.154 68.868 -0.143 0.000 0.960 272 T HN 0.853 nan 8.240 nan 0.000 0.448 273 Y N 3.098 123.170 120.300 -0.380 0.000 2.401 273 Y HA 0.456 4.971 4.550 -0.057 0.000 0.330 273 Y C -0.548 175.108 175.900 -0.406 0.000 1.071 273 Y CA -0.788 57.127 58.100 -0.308 0.000 1.049 273 Y CB 1.704 40.085 38.460 -0.131 0.000 1.239 273 Y HN 0.858 nan 8.280 nan 0.000 0.437 274 N N 4.818 123.122 118.700 -0.661 0.000 2.473 274 N HA 0.426 5.130 4.740 -0.059 0.000 0.291 274 N C -1.587 173.638 175.510 -0.475 0.000 1.083 274 N CA -0.562 52.242 53.050 -0.411 0.000 0.951 274 N CB 1.167 39.477 38.487 -0.294 0.000 1.164 274 N HN 0.310 nan 8.380 nan 0.000 0.480 275 F N 0.953 121.023 119.950 0.199 0.000 2.421 275 F HA 0.410 4.900 4.527 -0.061 0.000 0.337 275 F C 0.149 176.011 175.800 0.103 0.000 1.105 275 F CA -0.848 57.267 58.000 0.192 0.000 1.049 275 F CB 1.267 40.402 39.000 0.225 0.000 1.139 275 F HN 0.026 nan 8.300 nan 0.000 0.479 276 V N 5.192 125.255 119.914 0.249 0.000 2.380 276 V HA 0.346 4.431 4.120 -0.059 0.000 0.286 276 V C -0.295 175.887 176.094 0.146 0.000 1.015 276 V CA -0.693 61.690 62.300 0.138 0.000 0.834 276 V CB 1.325 33.189 31.823 0.068 0.000 1.009 276 V HN 0.562 nan 8.190 nan 0.000 0.428 277 L N 3.406 124.703 121.223 0.123 0.000 2.325 277 L HA 0.576 4.881 4.340 -0.059 0.000 0.279 277 L C -0.069 176.841 176.870 0.067 0.000 1.054 277 L CA -0.581 54.316 54.840 0.096 0.000 0.804 277 L CB 1.560 43.672 42.059 0.087 0.000 1.200 277 L HN 0.526 nan 8.230 nan 0.000 0.436 278 D N 2.686 123.120 120.400 0.056 0.000 2.329 278 D HA 0.264 4.869 4.640 -0.059 0.000 0.246 278 D C -2.351 173.971 176.300 0.035 0.000 1.111 278 D CA -0.783 53.242 54.000 0.042 0.000 0.941 278 D CB 0.738 41.562 40.800 0.039 0.000 1.169 278 D HN 0.270 nan 8.370 nan 0.000 0.441 279 P HA 0.166 nan 4.420 nan 0.000 0.272 279 P C -1.016 176.297 177.300 0.022 0.000 1.223 279 P CA -0.346 62.769 63.100 0.025 0.000 0.784 279 P CB 0.676 32.388 31.700 0.021 0.000 0.923 280 A N 0.000 122.832 122.820 0.019 0.000 2.254 280 A HA 0.000 4.285 4.320 -0.059 0.000 0.244 280 A CA 0.000 52.047 52.037 0.016 0.000 0.836 280 A CB 0.000 19.009 19.000 0.015 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486