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 2rho_1_B DATA FIRST_RESID 12 DATA SEQUENCE ASIKVIGVGG GGNNAVNRMI ENEVQGVEYI AVNTDAQALN LSKAEVKMQI DATA SEQUENCE GAKLTRGLGA GANPEVGKKA AEESKEQIEE ALKGADMVFV TAGMGGGTGT DATA SEQUENCE GAAPVIAQIA KDLGALTVGV VTRPFTFEGR KRQLQAAGGI SAMKEAVDTL DATA SEQUENCE IVIPNDRILE IVDKNTPMLE AFREADNVLR QGVQGISDLI ATPGLINLDF DATA SEQUENCE ADVKTIMSNX XSALMGIGIA TGENRAAEAA KKAISSPLLE AAIDGAQGVL DATA SEQUENCE MNITGGTNLS LYEVQEAADI VASASDQDVN MIFGSVINEN LKDEIVVTVI DATA SEQUENCE ATGF 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.505 177.584 -0.132 0.000 1.274 12 A CA 0.000 51.928 52.037 -0.183 0.000 0.836 12 A CB 0.000 18.892 19.000 -0.179 0.000 0.831 13 S N 1.335 116.935 115.700 -0.166 0.000 2.400 13 S HA 0.640 5.110 4.470 0.000 0.000 0.295 13 S C -0.575 173.979 174.600 -0.077 0.000 1.113 13 S CA -0.238 57.899 58.200 -0.106 0.000 1.064 13 S CB -0.642 62.497 63.200 -0.102 0.000 0.990 13 S HN 0.284 nan 8.310 nan 0.000 0.502 14 I N 4.903 125.453 120.570 -0.033 0.000 2.389 14 I HA 0.445 4.615 4.170 0.000 0.000 0.288 14 I C -0.236 175.887 176.117 0.010 0.000 0.999 14 I CA -0.705 60.615 61.300 0.033 0.000 1.129 14 I CB 1.900 39.962 38.000 0.104 0.000 1.288 14 I HN 0.372 nan 8.210 nan 0.000 0.444 15 K N 4.845 125.273 120.400 0.047 0.000 2.270 15 K HA 0.691 5.011 4.320 0.000 0.000 0.255 15 K C -1.237 175.426 176.600 0.106 0.000 0.936 15 K CA -0.657 55.642 56.287 0.022 0.000 0.809 15 K CB 2.811 35.319 32.500 0.014 0.000 1.131 15 K HN 0.261 nan 8.250 nan 0.000 0.427 16 V N 4.614 124.551 119.914 0.038 0.000 2.350 16 V HA 0.396 4.516 4.120 0.000 0.000 0.285 16 V C -0.711 175.465 176.094 0.137 0.000 1.014 16 V CA -0.754 61.618 62.300 0.120 0.000 0.831 16 V CB 1.240 33.085 31.823 0.036 0.000 1.000 16 V HN 0.681 nan 8.190 nan 0.000 0.433 17 I N 4.241 124.894 120.570 0.138 0.000 2.355 17 I HA 0.763 4.933 4.170 0.000 0.000 0.288 17 I C 0.643 176.819 176.117 0.099 0.000 0.999 17 I CA -0.116 61.249 61.300 0.108 0.000 1.163 17 I CB 1.055 39.100 38.000 0.076 0.000 1.316 17 I HN 0.681 nan 8.210 nan 0.000 0.454 18 G N 6.838 115.692 108.800 0.090 0.000 2.338 18 G HA2 0.547 4.507 3.960 0.000 0.000 0.298 18 G HA3 0.547 4.507 3.960 0.000 0.000 0.298 18 G C -1.097 173.826 174.900 0.038 0.000 1.140 18 G CA -0.327 44.809 45.100 0.060 0.000 0.860 18 G HN 0.445 nan 8.290 nan 0.000 0.470 19 V N 2.249 122.179 119.914 0.025 0.000 2.483 19 V HA 0.854 4.974 4.120 0.000 0.000 0.297 19 V C 0.752 176.845 176.094 -0.001 0.000 1.027 19 V CA 0.450 62.759 62.300 0.014 0.000 0.855 19 V CB 0.518 32.351 31.823 0.016 0.000 0.995 19 V HN 1.740 nan 8.190 nan 0.000 0.424 20 G N 3.989 112.786 108.800 -0.006 0.000 2.796 20 G HA2 0.110 4.070 3.960 0.000 0.000 0.571 20 G HA3 0.110 4.070 3.960 0.000 0.000 0.571 20 G C 0.771 175.655 174.900 -0.027 0.000 1.370 20 G CA 0.052 45.141 45.100 -0.019 0.000 0.856 20 G HN 1.299 nan 8.290 nan 0.000 0.538 21 G N -0.331 108.444 108.800 -0.041 0.000 2.414 21 G HA2 0.245 4.205 3.960 0.000 0.000 0.215 21 G HA3 0.245 4.205 3.960 0.000 0.000 0.215 21 G C 2.010 176.873 174.900 -0.061 0.000 1.188 21 G CA 2.102 47.173 45.100 -0.049 0.000 0.783 21 G HN 1.948 nan 8.290 nan 0.000 0.537 22 G N 0.862 109.608 108.800 -0.091 0.000 2.446 22 G HA2 0.005 3.965 3.960 0.000 0.000 0.217 22 G HA3 0.005 3.965 3.960 0.000 0.000 0.217 22 G C 1.802 176.676 174.900 -0.042 0.000 1.168 22 G CA 1.472 46.514 45.100 -0.097 0.000 0.771 22 G HN 0.618 nan 8.290 nan 0.000 0.551 23 G N 0.942 109.725 108.800 -0.029 0.000 2.418 23 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 23 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 23 G C 1.755 176.656 174.900 0.002 0.000 1.158 23 G CA 1.122 46.220 45.100 -0.003 0.000 0.771 23 G HN 0.411 nan 8.290 nan 0.000 0.545 24 N N 1.404 120.100 118.700 -0.007 0.000 2.142 24 N HA -0.085 4.655 4.740 0.000 0.000 0.186 24 N C 1.981 177.478 175.510 -0.021 0.000 1.023 24 N CA 0.994 54.038 53.050 -0.009 0.000 0.852 24 N CB -0.455 38.026 38.487 -0.011 0.000 0.998 24 N HN 0.181 nan 8.380 nan 0.000 0.424 25 N N 1.303 119.991 118.700 -0.020 0.000 2.120 25 N HA -0.050 4.690 4.740 0.000 0.000 0.188 25 N C 1.679 177.181 175.510 -0.013 0.000 1.024 25 N CA 1.135 54.175 53.050 -0.016 0.000 0.852 25 N CB -0.492 37.992 38.487 -0.005 0.000 1.003 25 N HN 0.239 nan 8.380 nan 0.000 0.424 26 A N 0.654 123.471 122.820 -0.005 0.000 1.908 26 A HA -0.110 4.210 4.320 0.000 0.000 0.218 26 A C 2.489 180.060 177.584 -0.021 0.000 1.181 26 A CA 1.479 53.516 52.037 0.000 0.000 0.627 26 A CB -0.848 18.160 19.000 0.012 0.000 0.818 26 A HN 0.121 nan 8.150 nan 0.000 0.445 27 V N 0.706 120.604 119.914 -0.026 0.000 2.427 27 V HA -0.227 3.893 4.120 0.000 0.000 0.248 27 V C 2.271 178.246 176.094 -0.197 0.000 1.051 27 V CA 2.074 64.329 62.300 -0.074 0.000 1.048 27 V CB -1.003 30.816 31.823 -0.007 0.000 0.666 27 V HN 0.543 nan 8.190 nan 0.000 0.456 28 N N 0.278 118.900 118.700 -0.130 0.000 2.104 28 N HA -0.188 4.552 4.740 0.000 0.000 0.190 28 N C 1.950 177.386 175.510 -0.123 0.000 1.024 28 N CA 1.254 54.225 53.050 -0.133 0.000 0.853 28 N CB -0.438 38.005 38.487 -0.073 0.000 1.008 28 N HN 0.274 nan 8.380 nan 0.000 0.424 29 R N 0.666 121.117 120.500 -0.081 0.000 2.096 29 R HA 0.122 4.462 4.340 0.000 0.000 0.235 29 R C 2.081 178.338 176.300 -0.072 0.000 1.127 29 R CA 1.165 57.233 56.100 -0.055 0.000 0.968 29 R CB -0.328 29.960 30.300 -0.020 0.000 0.861 29 R HN 0.283 nan 8.270 nan 0.000 0.440 30 M N -0.778 118.761 119.600 -0.101 0.000 2.099 30 M HA -0.116 4.364 4.480 0.000 0.000 0.262 30 M C 2.141 178.345 176.300 -0.159 0.000 1.067 30 M CA 1.640 56.888 55.300 -0.087 0.000 1.124 30 M CB -0.329 32.259 32.600 -0.020 0.000 1.353 30 M HN 0.090 nan 8.290 nan 0.000 0.410 31 I N 0.269 120.619 120.570 -0.365 0.000 2.208 31 I HA -0.273 3.897 4.170 0.000 0.000 0.245 31 I C 2.015 178.050 176.117 -0.137 0.000 1.097 31 I CA 1.480 62.572 61.300 -0.348 0.000 1.363 31 I CB -0.385 37.355 38.000 -0.435 0.000 1.051 31 I HN 0.331 nan 8.210 nan 0.000 0.413 32 E N 0.504 120.638 120.200 -0.110 0.000 2.333 32 E HA -0.148 4.202 4.350 0.000 0.000 0.198 32 E C 0.951 177.532 176.600 -0.032 0.000 1.007 32 E CA 0.805 57.171 56.400 -0.057 0.000 0.845 32 E CB -0.152 29.520 29.700 -0.047 0.000 0.766 32 E HN 0.611 nan 8.360 nan 0.000 0.507 33 N N 0.508 119.191 118.700 -0.028 0.000 2.204 33 N HA 0.047 4.787 4.740 0.000 0.000 0.219 33 N C -0.840 174.677 175.510 0.010 0.000 1.151 33 N CA -0.050 52.996 53.050 -0.006 0.000 0.867 33 N CB 0.644 39.129 38.487 -0.003 0.000 1.043 33 N HN 0.016 nan 8.380 nan 0.000 0.516 34 E N 0.319 120.526 120.200 0.013 0.000 2.389 34 E HA -0.159 4.191 4.350 0.000 0.000 0.243 34 E C -0.702 175.939 176.600 0.068 0.000 1.154 34 E CA 0.004 56.428 56.400 0.041 0.000 0.723 34 E CB -1.304 28.413 29.700 0.028 0.000 1.261 34 E HN 0.106 nan 8.360 nan 0.000 0.390 35 V N 1.599 121.572 119.914 0.099 0.000 2.493 35 V HA -0.090 4.030 4.120 0.000 0.000 0.292 35 V C 0.961 177.127 176.094 0.120 0.000 1.016 35 V CA 0.853 63.216 62.300 0.105 0.000 1.097 35 V CB 0.649 32.550 31.823 0.130 0.000 0.947 35 V HN 0.222 nan 8.190 nan 0.000 0.479 36 Q N 2.943 122.777 119.800 0.057 0.000 2.185 36 Q HA 0.632 4.972 4.340 0.000 0.000 0.225 36 Q C 1.364 177.363 176.000 -0.002 0.000 0.983 36 Q CA -0.088 55.738 55.803 0.037 0.000 0.950 36 Q CB 0.695 29.449 28.738 0.027 0.000 1.176 36 Q HN 0.953 nan 8.270 nan 0.000 0.510 37 G N -0.965 107.827 108.800 -0.013 0.000 2.168 37 G HA2 -0.251 3.709 3.960 0.000 0.000 0.263 37 G HA3 -0.251 3.709 3.960 0.000 0.000 0.263 37 G C -0.048 174.811 174.900 -0.068 0.000 0.977 37 G CA 0.447 45.530 45.100 -0.028 0.000 0.659 37 G HN 0.866 nan 8.290 nan 0.000 0.533 38 V N -3.137 116.690 119.914 -0.145 0.000 2.823 38 V HA 0.921 5.041 4.120 0.000 0.000 0.312 38 V C -0.492 175.369 176.094 -0.390 0.000 1.072 38 V CA -1.568 60.571 62.300 -0.269 0.000 0.937 38 V CB 2.180 33.771 31.823 -0.386 0.000 1.013 38 V HN 0.103 nan 8.190 nan 0.000 0.430 39 E N 2.916 122.935 120.200 -0.300 0.000 2.197 39 E HA 0.544 4.894 4.350 0.000 0.000 0.281 39 E C -1.470 174.942 176.600 -0.313 0.000 0.995 39 E CA -0.104 56.154 56.400 -0.237 0.000 0.808 39 E CB 1.144 30.793 29.700 -0.085 0.000 1.093 39 E HN 0.719 nan 8.360 nan 0.000 0.394 40 Y N 2.263 122.575 120.300 0.020 0.000 2.313 40 Y HA 0.432 4.982 4.550 -0.000 0.000 0.332 40 Y C 0.129 176.040 175.900 0.019 0.000 1.071 40 Y CA -0.550 57.562 58.100 0.019 0.000 1.169 40 Y CB 0.690 39.155 38.460 0.010 0.000 1.192 40 Y HN 0.347 nan 8.280 nan 0.000 0.487 41 I N 2.972 123.644 120.570 0.170 0.000 2.436 41 I HA 0.623 4.793 4.170 0.000 0.000 0.289 41 I C -0.460 175.714 176.117 0.096 0.000 1.010 41 I CA -0.941 60.422 61.300 0.105 0.000 1.098 41 I CB 1.740 39.781 38.000 0.068 0.000 1.266 41 I HN 0.674 nan 8.210 nan 0.000 0.434 42 A N 6.375 129.236 122.820 0.067 0.000 2.292 42 A HA 0.830 5.150 4.320 0.000 0.000 0.319 42 A C -0.660 176.943 177.584 0.032 0.000 1.206 42 A CA -0.480 51.583 52.037 0.044 0.000 0.835 42 A CB 1.026 20.042 19.000 0.027 0.000 1.164 42 A HN 0.461 nan 8.150 nan 0.000 0.505 43 V N 3.460 123.389 119.914 0.026 0.000 2.540 43 V HA 0.615 4.735 4.120 0.000 0.000 0.302 43 V C -0.448 175.652 176.094 0.010 0.000 1.035 43 V CA -0.724 61.587 62.300 0.018 0.000 0.873 43 V CB 1.820 33.655 31.823 0.020 0.000 0.992 43 V HN 0.958 nan 8.190 nan 0.000 0.428 44 N N 0.989 119.693 118.700 0.006 0.000 2.598 44 N HA 0.278 5.018 4.740 0.000 0.000 0.263 44 N C 0.524 176.034 175.510 0.001 0.000 1.254 44 N CA 0.229 53.280 53.050 0.001 0.000 0.863 44 N CB 2.611 41.096 38.487 -0.002 0.000 1.586 44 N HN 0.683 nan 8.380 nan 0.000 0.491 45 T N -2.813 111.740 114.554 -0.002 0.000 3.067 45 T HA 0.095 4.445 4.350 0.000 0.000 0.257 45 T C 0.322 175.021 174.700 -0.002 0.000 1.105 45 T CA 0.415 62.514 62.100 -0.001 0.000 1.104 45 T CB 0.146 69.012 68.868 -0.002 0.000 0.925 45 T HN 0.333 nan 8.240 nan 0.000 0.498 46 D N 0.856 121.254 120.400 -0.003 0.000 2.274 46 D HA 0.569 5.209 4.640 0.000 0.000 0.239 46 D C 0.946 177.245 176.300 -0.002 0.000 1.104 46 D CA -0.213 53.785 54.000 -0.003 0.000 0.840 46 D CB 1.796 42.593 40.800 -0.006 0.000 1.100 46 D HN 0.158 nan 8.370 nan 0.000 0.477 47 A N 4.207 127.026 122.820 -0.001 0.000 1.930 47 A HA -0.115 4.205 4.320 0.000 0.000 0.215 47 A C 1.922 179.506 177.584 -0.001 0.000 1.176 47 A CA 0.867 52.904 52.037 0.000 0.000 0.632 47 A CB -0.203 18.797 19.000 0.001 0.000 0.819 47 A HN 0.687 nan 8.150 nan 0.000 0.445 48 Q N -0.439 119.361 119.800 -0.001 0.000 2.030 48 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 48 Q C 2.481 178.479 176.000 -0.003 0.000 0.986 48 Q CA 1.601 57.404 55.803 -0.001 0.000 0.843 48 Q CB -0.397 28.340 28.738 -0.001 0.000 0.904 48 Q HN 0.658 nan 8.270 nan 0.000 0.420 49 A N 0.847 123.664 122.820 -0.004 0.000 1.908 49 A HA -0.198 4.122 4.320 0.000 0.000 0.218 49 A C 2.035 179.616 177.584 -0.006 0.000 1.181 49 A CA 1.233 53.266 52.037 -0.006 0.000 0.627 49 A CB -0.649 18.346 19.000 -0.010 0.000 0.818 49 A HN 0.326 nan 8.150 nan 0.000 0.445 50 L N 0.469 121.690 121.223 -0.004 0.000 2.131 50 L HA -0.156 4.184 4.340 0.000 0.000 0.210 50 L C 1.813 178.682 176.870 -0.001 0.000 1.092 50 L CA 2.060 56.899 54.840 -0.001 0.000 0.759 50 L CB -0.870 41.190 42.059 0.001 0.000 0.903 50 L HN 0.495 nan 8.230 nan 0.000 0.435 51 N N -1.072 117.627 118.700 -0.002 0.000 2.309 51 N HA -0.123 4.617 4.740 0.000 0.000 0.182 51 N C 1.432 176.939 175.510 -0.004 0.000 1.018 51 N CA 0.695 53.744 53.050 -0.002 0.000 0.876 51 N CB -0.102 38.384 38.487 -0.001 0.000 0.972 51 N HN 0.333 nan 8.380 nan 0.000 0.434 52 L N 0.244 121.464 121.223 -0.006 0.000 2.610 52 L HA 0.064 4.404 4.340 0.000 0.000 0.232 52 L C 0.879 177.740 176.870 -0.014 0.000 1.149 52 L CA 0.066 54.901 54.840 -0.009 0.000 0.872 52 L CB -0.503 41.551 42.059 -0.008 0.000 0.992 52 L HN 0.063 nan 8.230 nan 0.000 0.447 53 S N 0.250 115.942 115.700 -0.013 0.000 2.537 53 S HA 0.178 4.648 4.470 0.000 0.000 0.275 53 S C 0.945 175.531 174.600 -0.025 0.000 1.272 53 S CA -0.579 57.609 58.200 -0.020 0.000 1.050 53 S CB 1.300 64.493 63.200 -0.011 0.000 0.961 53 S HN 0.199 nan 8.310 nan 0.000 0.496 54 K N 2.838 123.211 120.400 -0.045 0.000 2.487 54 K HA 0.213 4.533 4.320 0.000 0.000 0.192 54 K C 0.819 177.392 176.600 -0.046 0.000 1.027 54 K CA 0.193 56.449 56.287 -0.050 0.000 1.054 54 K CB -0.024 32.430 32.500 -0.076 0.000 0.824 54 K HN 0.700 nan 8.250 nan 0.000 0.510 55 A N 1.708 124.508 122.820 -0.033 0.000 2.498 55 A HA -0.069 4.251 4.320 0.000 0.000 0.239 55 A C 1.178 178.786 177.584 0.041 0.000 1.068 55 A CA -0.053 51.994 52.037 0.017 0.000 0.766 55 A CB 0.389 19.419 19.000 0.049 0.000 1.003 55 A HN 0.334 nan 8.150 nan 0.000 0.497 56 E N 1.294 121.539 120.200 0.075 0.000 2.028 56 E HA -0.077 4.273 4.350 0.000 0.000 0.191 56 E C -0.052 176.577 176.600 0.047 0.000 0.988 56 E CA 1.222 57.657 56.400 0.059 0.000 0.799 56 E CB 0.028 29.772 29.700 0.072 0.000 0.755 56 E HN 0.488 nan 8.360 nan 0.000 0.447 57 V N 2.984 122.932 119.914 0.057 0.000 2.385 57 V HA 0.169 4.289 4.120 0.000 0.000 0.269 57 V C -0.275 175.843 176.094 0.040 0.000 1.043 57 V CA -0.057 62.269 62.300 0.043 0.000 0.906 57 V CB 1.061 32.908 31.823 0.041 0.000 0.995 57 V HN 0.097 nan 8.190 nan 0.000 0.467 58 K N 5.881 126.298 120.400 0.028 0.000 2.235 58 K HA 0.616 4.936 4.320 0.000 0.000 0.266 58 K C -0.664 175.947 176.600 0.019 0.000 0.980 58 K CA -0.500 55.800 56.287 0.023 0.000 0.849 58 K CB 2.219 34.729 32.500 0.016 0.000 1.098 58 K HN 0.623 nan 8.250 nan 0.000 0.445 59 M N 3.365 122.976 119.600 0.019 0.000 2.085 59 M HA 0.130 4.610 4.480 0.000 0.000 0.309 59 M C -1.026 175.281 176.300 0.012 0.000 0.947 59 M CA -0.540 54.769 55.300 0.015 0.000 0.918 59 M CB 1.477 34.088 32.600 0.017 0.000 1.504 59 M HN 0.548 nan 8.290 nan 0.000 0.420 60 Q N 6.290 126.095 119.800 0.009 0.000 2.314 60 Q HA 0.487 4.827 4.340 0.000 0.000 0.257 60 Q C -1.055 174.949 176.000 0.006 0.000 0.975 60 Q CA -0.505 55.301 55.803 0.006 0.000 0.933 60 Q CB 0.706 29.447 28.738 0.005 0.000 1.195 60 Q HN 0.843 nan 8.270 nan 0.000 0.426 61 I N 0.102 120.675 120.570 0.005 0.000 2.676 61 I HA 0.724 4.894 4.170 0.000 0.000 0.309 61 I C 0.751 176.870 176.117 0.003 0.000 0.990 61 I CA -0.503 60.800 61.300 0.004 0.000 1.168 61 I CB 1.544 39.547 38.000 0.005 0.000 1.343 61 I HN 0.752 nan 8.210 nan 0.000 0.482 62 G N 3.078 111.879 108.800 0.002 0.000 2.323 62 G HA2 -0.244 3.716 3.960 0.000 0.000 0.292 62 G HA3 -0.244 3.716 3.960 0.000 0.000 0.292 62 G C 0.874 175.775 174.900 0.002 0.000 1.040 62 G CA 0.589 45.690 45.100 0.002 0.000 0.942 62 G HN 1.346 nan 8.290 nan 0.000 0.506 63 A N -0.130 122.692 122.820 0.002 0.000 1.903 63 A HA -0.124 4.196 4.320 0.000 0.000 0.219 63 A C 2.363 179.948 177.584 0.001 0.000 1.191 63 A CA 2.262 54.300 52.037 0.002 0.000 0.638 63 A CB -0.360 18.641 19.000 0.002 0.000 0.823 63 A HN 0.608 nan 8.150 nan 0.000 0.451 64 K N -1.286 119.115 120.400 0.001 0.000 2.062 64 K HA -0.028 4.292 4.320 0.000 0.000 0.205 64 K C 1.939 178.539 176.600 0.001 0.000 1.051 64 K CA 1.217 57.504 56.287 0.001 0.000 0.941 64 K CB -0.310 32.191 32.500 0.001 0.000 0.719 64 K HN 0.372 nan 8.250 nan 0.000 0.440 65 L N 1.061 122.285 121.223 0.001 0.000 2.109 65 L HA -0.118 4.222 4.340 0.000 0.000 0.207 65 L C 2.218 179.088 176.870 0.001 0.000 1.086 65 L CA 1.977 56.818 54.840 0.001 0.000 0.760 65 L CB -0.362 41.697 42.059 0.001 0.000 0.910 65 L HN 0.297 nan 8.230 nan 0.000 0.437 66 T N -5.481 109.074 114.554 0.001 0.000 2.985 66 T HA 0.137 4.487 4.350 0.000 0.000 0.254 66 T C 0.820 175.520 174.700 0.000 0.000 1.021 66 T CA -0.271 61.829 62.100 0.000 0.000 0.957 66 T CB 0.116 68.984 68.868 -0.000 0.000 1.047 66 T HN 0.238 nan 8.240 nan 0.000 0.511 67 R N 0.840 121.341 120.500 0.001 0.000 3.758 67 R HA -0.169 4.171 4.340 0.000 0.000 0.299 67 R C 1.353 177.653 176.300 0.001 0.000 1.182 67 R CA 0.873 56.974 56.100 0.001 0.000 0.809 67 R CB -2.826 27.475 30.300 0.001 0.000 1.249 67 R HN 1.248 nan 8.270 nan 0.000 0.497 68 G N -0.385 108.416 108.800 0.001 0.000 2.166 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 68 G C 0.587 175.487 174.900 -0.000 0.000 0.986 68 G CA 0.508 45.608 45.100 0.000 0.000 0.683 68 G HN 0.402 nan 8.290 nan 0.000 0.527 69 L N 0.356 121.579 121.223 -0.000 0.000 2.685 69 L HA 0.483 4.823 4.340 0.000 0.000 0.233 69 L C 1.652 178.521 176.870 -0.001 0.000 1.173 69 L CA 0.424 55.264 54.840 -0.001 0.000 0.961 69 L CB -0.396 41.663 42.059 0.000 0.000 1.217 69 L HN 0.980 nan 8.230 nan 0.000 0.478 70 G N 0.336 109.134 108.800 -0.002 0.000 2.627 70 G HA2 -0.128 3.832 3.960 0.000 0.000 0.214 70 G HA3 -0.128 3.832 3.960 0.000 0.000 0.214 70 G C 0.094 174.992 174.900 -0.003 0.000 1.331 70 G CA -0.216 44.882 45.100 -0.004 0.000 0.891 70 G HN 0.175 nan 8.290 nan 0.000 0.539 71 A N -0.760 122.057 122.820 -0.005 0.000 2.545 71 A HA 0.688 5.008 4.320 0.000 0.000 0.263 71 A C 2.199 179.781 177.584 -0.003 0.000 1.202 71 A CA 1.580 53.615 52.037 -0.004 0.000 0.959 71 A CB -0.282 18.714 19.000 -0.006 0.000 1.124 71 A HN 2.926 nan 8.150 nan 0.000 0.543 72 G N -0.577 108.221 108.800 -0.003 0.000 2.361 72 G HA2 0.055 4.015 3.960 0.000 0.000 0.294 72 G HA3 0.055 4.015 3.960 0.000 0.000 0.294 72 G C 1.091 175.991 174.900 -0.001 0.000 1.004 72 G CA 1.077 46.176 45.100 -0.001 0.000 0.870 72 G HN 2.162 nan 8.290 nan 0.000 0.510 73 A N -1.876 120.941 122.820 -0.004 0.000 2.860 73 A HA -0.263 4.057 4.320 0.000 0.000 0.267 73 A C 0.678 178.261 177.584 -0.003 0.000 1.421 73 A CA 1.589 53.624 52.037 -0.005 0.000 0.831 73 A CB -1.698 17.302 19.000 -0.001 0.000 1.041 73 A HN 1.877 nan 8.150 nan 0.000 0.623 74 N N -0.534 118.164 118.700 -0.003 0.000 2.501 74 N HA 0.487 5.227 4.740 0.000 0.000 0.245 74 N C -1.440 174.068 175.510 -0.003 0.000 0.974 74 N CA -2.167 50.882 53.050 -0.002 0.000 0.941 74 N CB 1.287 39.774 38.487 -0.001 0.000 1.122 74 N HN 0.031 nan 8.380 nan 0.000 0.507 75 P HA -0.169 nan 4.420 nan 0.000 0.216 75 P C 0.968 178.266 177.300 -0.003 0.000 1.153 75 P CA 1.146 64.244 63.100 -0.005 0.000 0.858 75 P CB 0.482 32.180 31.700 -0.005 0.000 0.789 76 E N -0.306 119.892 120.200 -0.002 0.000 2.085 76 E HA -0.153 4.197 4.350 0.000 0.000 0.194 76 E C 1.792 178.391 176.600 -0.001 0.000 0.994 76 E CA 1.221 57.620 56.400 -0.001 0.000 0.801 76 E CB -1.121 28.579 29.700 -0.001 0.000 0.743 76 E HN -0.041 nan 8.360 nan 0.000 0.453 77 V N -0.019 119.894 119.914 -0.001 0.000 2.358 77 V HA -0.146 3.974 4.120 0.000 0.000 0.246 77 V C 2.303 178.396 176.094 -0.002 0.000 1.047 77 V CA 1.797 64.096 62.300 -0.001 0.000 1.035 77 V CB -1.073 30.749 31.823 -0.001 0.000 0.658 77 V HN 0.488 nan 8.190 nan 0.000 0.452 78 G N -0.350 108.448 108.800 -0.003 0.000 2.440 78 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 78 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 78 G C 1.645 176.544 174.900 -0.001 0.000 1.154 78 G CA 1.156 46.255 45.100 -0.003 0.000 0.767 78 G HN 0.489 nan 8.290 nan 0.000 0.552 79 K N 0.159 120.558 120.400 -0.002 0.000 2.002 79 K HA -0.104 4.216 4.320 0.000 0.000 0.209 79 K C 2.345 178.944 176.600 -0.000 0.000 1.048 79 K CA 1.197 57.483 56.287 -0.001 0.000 0.930 79 K CB -0.034 32.465 32.500 -0.001 0.000 0.714 79 K HN 0.003 nan 8.250 nan 0.000 0.438 80 K N 0.263 120.663 120.400 -0.000 0.000 2.288 80 K HA 0.005 4.325 4.320 0.000 0.000 0.201 80 K C 1.882 178.482 176.600 0.000 0.000 1.048 80 K CA 0.979 57.267 56.287 0.000 0.000 0.956 80 K CB -0.213 32.287 32.500 0.000 0.000 0.746 80 K HN 0.258 nan 8.250 nan 0.000 0.461 81 A N 1.385 124.206 122.820 0.000 0.000 1.898 81 A HA -0.037 4.283 4.320 0.000 0.000 0.216 81 A C 2.380 179.965 177.584 0.002 0.000 1.181 81 A CA 1.915 53.952 52.037 0.001 0.000 0.620 81 A CB -0.518 18.483 19.000 0.001 0.000 0.819 81 A HN 0.263 nan 8.150 nan 0.000 0.442 82 A N -0.253 122.568 122.820 0.002 0.000 1.929 82 A HA -0.096 4.224 4.320 0.000 0.000 0.216 82 A C 1.895 179.480 177.584 0.002 0.000 1.176 82 A CA 1.457 53.496 52.037 0.003 0.000 0.628 82 A CB -0.463 18.538 19.000 0.003 0.000 0.816 82 A HN 0.617 nan 8.150 nan 0.000 0.444 83 E N -0.385 119.815 120.200 0.001 0.000 2.051 83 E HA -0.246 4.104 4.350 0.000 0.000 0.192 83 E C 2.040 178.641 176.600 0.001 0.000 0.991 83 E CA 1.275 57.675 56.400 0.001 0.000 0.799 83 E CB -0.219 29.481 29.700 0.001 0.000 0.748 83 E HN 0.818 nan 8.360 nan 0.000 0.449 84 E N 0.658 120.859 120.200 0.001 0.000 2.114 84 E HA -0.186 4.164 4.350 0.000 0.000 0.199 84 E C 1.067 177.668 176.600 0.002 0.000 1.008 84 E CA 1.368 57.769 56.400 0.001 0.000 0.810 84 E CB 0.044 29.745 29.700 0.001 0.000 0.739 84 E HN 0.002 nan 8.360 nan 0.000 0.456 85 S N 0.189 115.891 115.700 0.002 0.000 2.622 85 S HA 0.079 4.549 4.470 0.000 0.000 0.236 85 S C 0.989 175.591 174.600 0.003 0.000 0.956 85 S CA -0.144 58.058 58.200 0.003 0.000 0.971 85 S CB 0.257 63.460 63.200 0.004 0.000 0.782 85 S HN 0.237 nan 8.310 nan 0.000 0.468 86 K N 2.117 122.519 120.400 0.002 0.000 2.152 86 K HA -0.158 4.162 4.320 0.000 0.000 0.206 86 K C 1.884 178.485 176.600 0.002 0.000 1.048 86 K CA 1.443 57.732 56.287 0.002 0.000 0.933 86 K CB 0.013 32.514 32.500 0.001 0.000 0.721 86 K HN 0.384 nan 8.250 nan 0.000 0.447 87 E N -0.077 120.124 120.200 0.002 0.000 2.051 87 E HA -0.167 4.183 4.350 0.000 0.000 0.189 87 E C 2.044 178.645 176.600 0.002 0.000 0.979 87 E CA 1.005 57.406 56.400 0.001 0.000 0.803 87 E CB 0.167 29.868 29.700 0.001 0.000 0.761 87 E HN 0.326 nan 8.360 nan 0.000 0.451 88 Q N 0.315 120.117 119.800 0.003 0.000 2.135 88 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 88 Q C 2.035 178.038 176.000 0.005 0.000 0.981 88 Q CA 1.391 57.196 55.803 0.004 0.000 0.856 88 Q CB -0.082 28.659 28.738 0.005 0.000 0.902 88 Q HN 0.369 nan 8.270 nan 0.000 0.425 89 I N 0.205 120.778 120.570 0.005 0.000 2.163 89 I HA -0.255 3.915 4.170 0.000 0.000 0.240 89 I C 2.092 178.212 176.117 0.005 0.000 1.081 89 I CA 1.132 62.436 61.300 0.007 0.000 1.353 89 I CB -0.209 37.795 38.000 0.007 0.000 1.054 89 I HN 0.220 nan 8.210 nan 0.000 0.407 90 E N 0.819 121.021 120.200 0.002 0.000 2.065 90 E HA -0.289 4.061 4.350 0.000 0.000 0.201 90 E C 2.087 178.687 176.600 -0.000 0.000 1.016 90 E CA 1.871 58.272 56.400 0.000 0.000 0.818 90 E CB -0.057 29.642 29.700 -0.001 0.000 0.749 90 E HN 0.461 nan 8.360 nan 0.000 0.453 91 E N 0.022 120.222 120.200 0.001 0.000 2.023 91 E HA -0.239 4.111 4.350 0.000 0.000 0.196 91 E C 2.087 178.688 176.600 0.000 0.000 1.003 91 E CA 1.076 57.476 56.400 -0.000 0.000 0.809 91 E CB -0.224 29.476 29.700 0.001 0.000 0.755 91 E HN 0.288 nan 8.360 nan 0.000 0.449 92 A N 0.872 123.694 122.820 0.004 0.000 2.076 92 A HA -0.128 4.192 4.320 0.000 0.000 0.220 92 A C 1.933 179.519 177.584 0.004 0.000 1.160 92 A CA 1.032 53.073 52.037 0.006 0.000 0.653 92 A CB -0.403 18.604 19.000 0.011 0.000 0.801 92 A HN 0.155 nan 8.150 nan 0.000 0.455 93 L N -0.795 120.429 121.223 0.002 0.000 2.653 93 L HA 0.135 4.475 4.340 0.000 0.000 0.231 93 L C 0.793 177.658 176.870 -0.008 0.000 1.153 93 L CA -0.216 54.623 54.840 -0.002 0.000 0.933 93 L CB -0.162 41.898 42.059 0.000 0.000 1.175 93 L HN 0.210 nan 8.230 nan 0.000 0.473 94 K N 1.087 121.482 120.400 -0.009 0.000 2.412 94 K HA 0.197 4.517 4.320 0.000 0.000 0.281 94 K C 1.117 177.705 176.600 -0.020 0.000 1.027 94 K CA 0.862 57.141 56.287 -0.013 0.000 0.989 94 K CB 0.572 33.066 32.500 -0.011 0.000 0.935 94 K HN 0.248 nan 8.250 nan 0.000 0.475 95 G N 2.073 110.858 108.800 -0.025 0.000 2.148 95 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 95 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 95 G C 0.062 174.932 174.900 -0.050 0.000 0.981 95 G CA 0.268 45.346 45.100 -0.037 0.000 0.670 95 G HN 0.845 nan 8.290 nan 0.000 0.528 96 A N 0.098 122.893 122.820 -0.042 0.000 2.409 96 A HA 0.565 4.885 4.320 0.000 0.000 0.267 96 A C 1.187 178.733 177.584 -0.064 0.000 1.127 96 A CA 0.611 52.619 52.037 -0.048 0.000 0.795 96 A CB 0.353 19.337 19.000 -0.026 0.000 1.061 96 A HN 0.237 nan 8.150 nan 0.000 0.502 97 D N 1.651 121.981 120.400 -0.117 0.000 2.137 97 D HA 0.009 4.649 4.640 0.000 0.000 0.202 97 D C 0.449 176.741 176.300 -0.013 0.000 0.970 97 D CA 1.353 55.246 54.000 -0.178 0.000 0.837 97 D CB 0.173 40.655 40.800 -0.531 0.000 0.981 97 D HN 0.627 nan 8.370 nan 0.000 0.475 98 M N 0.879 120.478 119.600 -0.001 0.000 2.393 98 M HA 0.326 4.806 4.480 0.000 0.000 0.299 98 M C -1.964 174.317 176.300 -0.032 0.000 1.103 98 M CA -0.532 54.791 55.300 0.038 0.000 0.910 98 M CB 2.994 35.679 32.600 0.143 0.000 1.659 98 M HN -0.387 nan 8.290 nan 0.000 0.445 99 V N 4.510 124.352 119.914 -0.120 0.000 2.531 99 V HA 0.503 4.623 4.120 0.000 0.000 0.301 99 V C -1.240 174.737 176.094 -0.195 0.000 1.034 99 V CA -0.557 61.697 62.300 -0.076 0.000 0.865 99 V CB 1.815 33.620 31.823 -0.030 0.000 0.995 99 V HN 0.692 nan 8.190 nan 0.000 0.424 100 F N 3.385 123.345 119.950 0.017 0.000 2.415 100 F HA 0.603 5.130 4.527 0.000 0.000 0.348 100 F C 0.170 175.983 175.800 0.022 0.000 1.119 100 F CA -0.681 57.332 58.000 0.021 0.000 1.069 100 F CB 1.852 40.867 39.000 0.024 0.000 1.124 100 F HN 0.183 nan 8.300 nan 0.000 0.472 101 V N 2.802 122.814 119.914 0.163 0.000 2.357 101 V HA 0.458 4.578 4.120 0.000 0.000 0.284 101 V C -0.087 176.073 176.094 0.111 0.000 1.018 101 V CA -0.476 61.890 62.300 0.109 0.000 0.841 101 V CB 1.556 33.412 31.823 0.055 0.000 0.991 101 V HN 0.794 nan 8.190 nan 0.000 0.437 102 T N 3.773 118.385 114.554 0.098 0.000 2.841 102 T HA 0.865 5.215 4.350 0.000 0.000 0.283 102 T C -0.614 174.111 174.700 0.041 0.000 1.000 102 T CA 0.192 62.336 62.100 0.074 0.000 0.977 102 T CB 1.466 70.380 68.868 0.078 0.000 0.979 102 T HN 1.201 nan 8.240 nan 0.000 0.446 103 A N 2.384 125.217 122.820 0.023 0.000 2.597 103 A HA 0.746 5.066 4.320 0.000 0.000 0.292 103 A C -0.242 177.334 177.584 -0.014 0.000 1.057 103 A CA -0.478 51.560 52.037 0.002 0.000 0.674 103 A CB 0.939 19.939 19.000 0.000 0.000 1.278 103 A HN 1.131 nan 8.150 nan 0.000 0.416 104 G N 1.635 110.414 108.800 -0.035 0.000 2.350 104 G HA2 0.526 4.486 3.960 0.000 0.000 0.306 104 G HA3 0.526 4.486 3.960 0.000 0.000 0.306 104 G C 0.040 174.910 174.900 -0.051 0.000 1.094 104 G CA -0.398 44.670 45.100 -0.053 0.000 0.953 104 G HN 0.507 nan 8.290 nan 0.000 0.420 105 M N 1.575 121.150 119.600 -0.043 0.000 2.242 105 M HA 0.422 4.902 4.480 0.000 0.000 0.344 105 M C 1.301 177.577 176.300 -0.039 0.000 1.140 105 M CA 0.708 55.987 55.300 -0.036 0.000 1.160 105 M CB 1.043 33.624 32.600 -0.032 0.000 1.491 105 M HN 0.912 nan 8.290 nan 0.000 0.459 106 G N 1.319 110.101 108.800 -0.030 0.000 2.480 106 G HA2 -0.106 3.854 3.960 0.000 0.000 0.193 106 G HA3 -0.106 3.854 3.960 0.000 0.000 0.193 106 G C 0.362 175.250 174.900 -0.020 0.000 1.004 106 G CA -0.162 44.924 45.100 -0.023 0.000 0.696 106 G HN 1.008 nan 8.290 nan 0.000 0.478 107 G N -0.283 108.500 108.800 -0.028 0.000 2.582 107 G HA2 0.568 4.528 3.960 0.000 0.000 0.232 107 G HA3 0.568 4.528 3.960 0.000 0.000 0.232 107 G C 1.224 176.113 174.900 -0.018 0.000 1.458 107 G CA 0.627 45.712 45.100 -0.025 0.000 1.062 107 G HN 1.108 nan 8.290 nan 0.000 0.566 108 G N -1.585 107.205 108.800 -0.017 0.000 2.599 108 G HA2 0.099 4.059 3.960 0.000 0.000 0.210 108 G HA3 0.099 4.059 3.960 0.000 0.000 0.210 108 G C 1.681 176.575 174.900 -0.011 0.000 1.177 108 G CA 1.478 46.571 45.100 -0.011 0.000 0.835 108 G HN 0.524 nan 8.290 nan 0.000 0.575 109 T N 1.175 115.721 114.554 -0.013 0.000 2.737 109 T HA 0.018 4.368 4.350 0.000 0.000 0.265 109 T C 2.453 177.147 174.700 -0.009 0.000 1.038 109 T CA 1.460 63.554 62.100 -0.010 0.000 1.144 109 T CB -0.605 68.257 68.868 -0.010 0.000 0.866 109 T HN 0.308 nan 8.240 nan 0.000 0.434 110 G N 1.639 110.430 108.800 -0.015 0.000 2.453 110 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 110 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 110 G C 1.743 176.636 174.900 -0.011 0.000 1.201 110 G CA 1.559 46.651 45.100 -0.013 0.000 0.784 110 G HN 0.467 nan 8.290 nan 0.000 0.545 111 T N 0.864 115.409 114.554 -0.015 0.000 2.665 111 T HA -0.103 4.247 4.350 0.000 0.000 0.268 111 T C 2.385 177.080 174.700 -0.008 0.000 1.035 111 T CA 1.764 63.856 62.100 -0.012 0.000 1.151 111 T CB -0.555 68.305 68.868 -0.013 0.000 0.862 111 T HN 0.386 nan 8.240 nan 0.000 0.438 112 G N 0.316 109.112 108.800 -0.007 0.000 2.441 112 G HA2 0.255 4.215 3.960 0.000 0.000 0.212 112 G HA3 0.255 4.215 3.960 0.000 0.000 0.212 112 G C 1.713 176.612 174.900 -0.002 0.000 1.164 112 G CA 0.609 45.706 45.100 -0.004 0.000 0.811 112 G HN 0.581 nan 8.290 nan 0.000 0.535 113 A N 0.792 123.612 122.820 -0.001 0.000 2.030 113 A HA 0.576 4.896 4.320 0.000 0.000 0.215 113 A C 2.633 180.219 177.584 0.004 0.000 1.164 113 A CA 1.519 53.557 52.037 0.001 0.000 0.697 113 A CB -0.383 18.618 19.000 0.002 0.000 0.827 113 A HN 0.560 nan 8.150 nan 0.000 0.457 114 A N 0.792 123.614 122.820 0.003 0.000 1.898 114 A HA 0.009 4.329 4.320 0.000 0.000 0.216 114 A C 0.061 177.649 177.584 0.006 0.000 1.181 114 A CA 1.752 53.793 52.037 0.007 0.000 0.620 114 A CB -1.475 17.530 19.000 0.007 0.000 0.819 114 A HN 0.440 nan 8.150 nan 0.000 0.442 115 P HA -0.047 nan 4.420 nan 0.000 0.221 115 P C 1.470 178.770 177.300 0.000 0.000 1.150 115 P CA 0.900 64.000 63.100 0.000 0.000 0.800 115 P CB -0.039 31.660 31.700 -0.002 0.000 0.787 116 V N -0.406 119.509 119.914 0.001 0.000 2.379 116 V HA -0.185 3.935 4.120 0.000 0.000 0.245 116 V C 2.312 178.408 176.094 0.002 0.000 1.044 116 V CA 1.457 63.757 62.300 0.001 0.000 1.036 116 V CB -1.022 30.802 31.823 0.001 0.000 0.664 116 V HN 0.037 nan 8.190 nan 0.000 0.453 117 I N 0.718 121.291 120.570 0.005 0.000 2.286 117 I HA -0.233 3.937 4.170 0.000 0.000 0.248 117 I C 2.643 178.763 176.117 0.005 0.000 1.115 117 I CA 1.516 62.820 61.300 0.007 0.000 1.392 117 I CB -0.529 37.479 38.000 0.013 0.000 1.065 117 I HN 0.284 nan 8.210 nan 0.000 0.418 118 A N 0.006 122.828 122.820 0.004 0.000 1.898 118 A HA -0.256 4.064 4.320 0.000 0.000 0.216 118 A C 2.242 179.823 177.584 -0.006 0.000 1.181 118 A CA 1.637 53.673 52.037 -0.002 0.000 0.620 118 A CB -0.539 18.460 19.000 -0.002 0.000 0.819 118 A HN 0.377 nan 8.150 nan 0.000 0.442 119 Q N 0.167 119.964 119.800 -0.004 0.000 2.124 119 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 119 Q C 1.673 177.671 176.000 -0.004 0.000 0.977 119 Q CA 1.693 57.493 55.803 -0.005 0.000 0.850 119 Q CB -0.483 28.253 28.738 -0.003 0.000 0.901 119 Q HN 0.718 nan 8.270 nan 0.000 0.429 120 I N -0.193 120.375 120.570 -0.003 0.000 2.133 120 I HA -0.253 3.917 4.170 0.000 0.000 0.238 120 I C 2.246 178.361 176.117 -0.004 0.000 1.074 120 I CA 0.941 62.240 61.300 -0.002 0.000 1.342 120 I CB -0.737 37.263 38.000 -0.000 0.000 1.053 120 I HN 0.254 nan 8.210 nan 0.000 0.404 121 A N 0.743 123.560 122.820 -0.005 0.000 1.954 121 A HA -0.354 3.966 4.320 0.000 0.000 0.222 121 A C 2.366 179.944 177.584 -0.011 0.000 1.199 121 A CA 2.563 54.595 52.037 -0.008 0.000 0.657 121 A CB -0.757 18.236 19.000 -0.012 0.000 0.823 121 A HN 0.412 nan 8.150 nan 0.000 0.463 122 K N -1.169 119.223 120.400 -0.012 0.000 2.103 122 K HA -0.143 4.177 4.320 0.000 0.000 0.204 122 K C 1.305 177.901 176.600 -0.007 0.000 1.052 122 K CA 1.341 57.621 56.287 -0.012 0.000 0.945 122 K CB -0.139 32.353 32.500 -0.014 0.000 0.722 122 K HN 0.382 nan 8.250 nan 0.000 0.443 123 D N 0.822 121.218 120.400 -0.006 0.000 2.178 123 D HA -0.120 4.520 4.640 0.000 0.000 0.201 123 D C 1.449 177.747 176.300 -0.003 0.000 0.980 123 D CA 0.848 54.846 54.000 -0.004 0.000 0.842 123 D CB 0.058 40.856 40.800 -0.003 0.000 0.948 123 D HN 0.233 nan 8.370 nan 0.000 0.472 124 L N -0.684 120.537 121.223 -0.004 0.000 2.610 124 L HA 0.136 4.476 4.340 0.000 0.000 0.232 124 L C 1.553 178.421 176.870 -0.003 0.000 1.149 124 L CA 0.466 55.303 54.840 -0.004 0.000 0.872 124 L CB -0.297 41.758 42.059 -0.006 0.000 0.992 124 L HN 0.147 nan 8.230 nan 0.000 0.447 125 G N -0.138 108.662 108.800 0.001 0.000 2.176 125 G HA2 -0.280 3.680 3.960 0.000 0.000 0.253 125 G HA3 -0.280 3.680 3.960 0.000 0.000 0.253 125 G C 0.435 175.346 174.900 0.018 0.000 0.979 125 G CA 0.053 45.158 45.100 0.008 0.000 0.641 125 G HN 0.517 nan 8.290 nan 0.000 0.530 126 A N -0.231 122.595 122.820 0.009 0.000 2.386 126 A HA 0.694 5.014 4.320 0.000 0.000 0.248 126 A C 0.461 178.058 177.584 0.022 0.000 1.082 126 A CA 0.073 52.122 52.037 0.019 0.000 0.789 126 A CB 0.678 19.675 19.000 -0.005 0.000 1.025 126 A HN 1.455 nan 8.150 nan 0.000 0.490 127 L N 2.018 123.278 121.223 0.061 0.000 2.369 127 L HA 0.362 4.702 4.340 0.000 0.000 0.279 127 L C -0.020 176.790 176.870 -0.099 0.000 1.108 127 L CA 0.993 55.830 54.840 -0.005 0.000 0.852 127 L CB 0.320 42.387 42.059 0.012 0.000 1.169 127 L HN 0.602 nan 8.230 nan 0.000 0.452 128 T N 4.971 119.459 114.554 -0.109 0.000 2.772 128 T HA 0.544 4.894 4.350 0.000 0.000 0.288 128 T C -0.591 174.020 174.700 -0.149 0.000 0.994 128 T CA -0.411 61.613 62.100 -0.126 0.000 0.951 128 T CB 1.131 69.961 68.868 -0.064 0.000 0.933 128 T HN 0.287 nan 8.240 nan 0.000 0.447 129 V N 2.966 122.743 119.914 -0.230 0.000 2.407 129 V HA 0.688 4.808 4.120 0.000 0.000 0.291 129 V C 0.711 176.791 176.094 -0.025 0.000 1.018 129 V CA -0.887 61.314 62.300 -0.166 0.000 0.842 129 V CB 1.759 33.394 31.823 -0.314 0.000 0.996 129 V HN 0.995 nan 8.190 nan 0.000 0.426 130 G N 3.249 112.059 108.800 0.017 0.000 2.356 130 G HA2 0.562 4.522 3.960 0.000 0.000 0.298 130 G HA3 0.562 4.522 3.960 0.000 0.000 0.298 130 G C -0.842 174.108 174.900 0.083 0.000 1.145 130 G CA -0.339 44.793 45.100 0.053 0.000 0.850 130 G HN 0.591 nan 8.290 nan 0.000 0.487 131 V N 3.079 123.054 119.914 0.101 0.000 2.398 131 V HA 0.513 4.633 4.120 0.000 0.000 0.282 131 V C -0.006 176.116 176.094 0.047 0.000 1.014 131 V CA -0.631 61.720 62.300 0.085 0.000 0.838 131 V CB 0.869 32.764 31.823 0.120 0.000 1.018 131 V HN 0.903 nan 8.190 nan 0.000 0.432 132 V N 1.696 121.622 119.914 0.020 0.000 3.078 132 V HA 0.954 5.074 4.120 0.000 0.000 0.311 132 V C -0.068 176.014 176.094 -0.020 0.000 1.138 132 V CA -0.476 61.825 62.300 0.001 0.000 1.007 132 V CB 2.276 34.098 31.823 -0.003 0.000 1.045 132 V HN 0.778 nan 8.190 nan 0.000 0.432 133 T N 0.803 115.337 114.554 -0.032 0.000 2.945 133 T HA 0.701 5.051 4.350 0.000 0.000 0.286 133 T C -0.172 174.484 174.700 -0.073 0.000 1.025 133 T CA -0.822 61.241 62.100 -0.060 0.000 1.039 133 T CB 1.535 70.365 68.868 -0.065 0.000 1.068 133 T HN 0.899 nan 8.240 nan 0.000 0.497 134 R N 1.698 122.136 120.500 -0.102 0.000 2.457 134 R HA 0.487 4.827 4.340 0.000 0.000 0.284 134 R C -2.355 173.851 176.300 -0.156 0.000 1.024 134 R CA -2.155 53.881 56.100 -0.106 0.000 1.025 134 R CB 0.897 31.136 30.300 -0.103 0.000 1.063 134 R HN 0.536 nan 8.270 nan 0.000 0.493 135 P HA 0.042 nan 4.420 nan 0.000 0.274 135 P C -0.619 176.554 177.300 -0.212 0.000 1.237 135 P CA -0.207 62.823 63.100 -0.117 0.000 0.793 135 P CB 0.431 32.116 31.700 -0.025 0.000 0.977 136 F N -0.099 119.695 119.950 -0.261 0.000 2.595 136 F HA -0.020 4.507 4.527 0.000 0.000 0.359 136 F C 2.327 177.847 175.800 -0.466 0.000 1.147 136 F CA 0.803 58.477 58.000 -0.542 0.000 1.341 136 F CB -0.643 37.529 39.000 -1.380 0.000 1.104 136 F HN 0.280 nan 8.300 nan 0.000 0.603 137 T N 2.701 117.189 114.554 -0.110 0.000 2.737 137 T HA -0.269 4.081 4.350 0.000 0.000 0.269 137 T C 1.629 176.335 174.700 0.009 0.000 1.040 137 T CA 1.930 64.011 62.100 -0.031 0.000 1.142 137 T CB -0.544 68.344 68.868 0.033 0.000 0.861 137 T HN 0.583 nan 8.240 nan 0.000 0.456 138 F N 1.599 121.626 119.950 0.128 0.000 2.641 138 F HA 0.237 4.764 4.527 0.000 0.000 0.298 138 F C 1.698 177.549 175.800 0.086 0.000 1.146 138 F CA -0.065 57.976 58.000 0.069 0.000 1.464 138 F CB -0.943 38.060 39.000 0.005 0.000 1.101 138 F HN 0.165 nan 8.300 nan 0.000 0.585 139 E N 0.917 121.162 120.200 0.075 0.000 2.418 139 E HA 0.277 4.627 4.350 0.000 0.000 0.197 139 E C 1.049 177.722 176.600 0.122 0.000 1.026 139 E CA 0.482 56.981 56.400 0.165 0.000 0.862 139 E CB -0.249 29.517 29.700 0.110 0.000 0.799 139 E HN 0.575 nan 8.360 nan 0.000 0.518 140 G N 0.941 109.796 108.800 0.092 0.000 2.617 140 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 140 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 140 G C -0.046 174.879 174.900 0.042 0.000 1.214 140 G CA -0.202 44.941 45.100 0.071 0.000 0.796 140 G HN 0.111 nan 8.290 nan 0.000 0.654 141 R N 0.775 121.297 120.500 0.035 0.000 2.105 141 R HA -0.065 4.275 4.340 0.000 0.000 0.239 141 R C 2.442 178.753 176.300 0.017 0.000 1.135 141 R CA 2.472 58.586 56.100 0.023 0.000 0.967 141 R CB -0.235 30.078 30.300 0.022 0.000 0.861 141 R HN 0.632 nan 8.270 nan 0.000 0.442 142 K N -0.078 120.334 120.400 0.021 0.000 2.025 142 K HA -0.099 4.221 4.320 0.000 0.000 0.207 142 K C 1.986 178.594 176.600 0.012 0.000 1.049 142 K CA 1.245 57.541 56.287 0.016 0.000 0.933 142 K CB -0.022 32.489 32.500 0.019 0.000 0.714 142 K HN 0.113 nan 8.250 nan 0.000 0.438 143 R N 0.200 120.710 120.500 0.017 0.000 2.115 143 R HA -0.081 4.259 4.340 0.000 0.000 0.230 143 R C 2.389 178.688 176.300 -0.002 0.000 1.111 143 R CA 1.000 57.105 56.100 0.010 0.000 0.976 143 R CB -0.176 30.136 30.300 0.020 0.000 0.870 143 R HN 0.351 nan 8.270 nan 0.000 0.445 144 Q N 0.820 120.619 119.800 -0.002 0.000 2.050 144 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 144 Q C 2.315 178.308 176.000 -0.011 0.000 0.980 144 Q CA 1.308 57.103 55.803 -0.012 0.000 0.840 144 Q CB -0.275 28.457 28.738 -0.010 0.000 0.898 144 Q HN 0.358 nan 8.270 nan 0.000 0.424 145 L N 0.460 121.681 121.223 -0.004 0.000 1.994 145 L HA -0.235 4.105 4.340 0.000 0.000 0.208 145 L C 2.617 179.483 176.870 -0.006 0.000 1.071 145 L CA 1.276 56.114 54.840 -0.004 0.000 0.745 145 L CB -0.477 41.582 42.059 -0.000 0.000 0.892 145 L HN 0.274 nan 8.230 nan 0.000 0.431 146 Q N -0.280 119.517 119.800 -0.005 0.000 2.077 146 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 146 Q C 2.405 178.398 176.000 -0.012 0.000 0.989 146 Q CA 1.836 57.635 55.803 -0.007 0.000 0.853 146 Q CB -0.370 28.365 28.738 -0.005 0.000 0.907 146 Q HN 0.587 nan 8.270 nan 0.000 0.418 147 A N 1.082 123.892 122.820 -0.016 0.000 1.940 147 A HA -0.170 4.150 4.320 0.000 0.000 0.219 147 A C 2.304 179.875 177.584 -0.021 0.000 1.176 147 A CA 1.714 53.738 52.037 -0.022 0.000 0.631 147 A CB -0.771 18.210 19.000 -0.031 0.000 0.814 147 A HN 0.429 nan 8.150 nan 0.000 0.446 148 A N -0.555 122.254 122.820 -0.018 0.000 1.902 148 A HA 0.129 4.449 4.320 0.000 0.000 0.217 148 A C 2.416 179.991 177.584 -0.014 0.000 1.181 148 A CA 1.915 53.942 52.037 -0.017 0.000 0.623 148 A CB -1.353 17.638 19.000 -0.015 0.000 0.818 148 A HN 0.734 nan 8.150 nan 0.000 0.443 149 G N -0.775 108.018 108.800 -0.011 0.000 2.408 149 G HA2 0.067 4.027 3.960 0.000 0.000 0.217 149 G HA3 0.067 4.027 3.960 0.000 0.000 0.217 149 G C 1.467 176.362 174.900 -0.009 0.000 1.150 149 G CA 1.217 46.312 45.100 -0.008 0.000 0.776 149 G HN 0.695 nan 8.290 nan 0.000 0.542 150 G N 0.812 109.606 108.800 -0.010 0.000 2.403 150 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 150 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 150 G C 1.741 176.635 174.900 -0.011 0.000 1.154 150 G CA 0.538 45.632 45.100 -0.010 0.000 0.784 150 G HN 0.428 nan 8.290 nan 0.000 0.538 151 I N 1.292 121.854 120.570 -0.014 0.000 2.286 151 I HA -0.172 3.998 4.170 0.000 0.000 0.248 151 I C 2.950 179.060 176.117 -0.012 0.000 1.115 151 I CA 0.994 62.285 61.300 -0.015 0.000 1.392 151 I CB -0.101 37.887 38.000 -0.021 0.000 1.065 151 I HN 0.089 nan 8.210 nan 0.000 0.418 152 S N 0.920 116.613 115.700 -0.011 0.000 2.368 152 S HA -0.190 4.280 4.470 0.000 0.000 0.225 152 S C 2.285 176.882 174.600 -0.006 0.000 1.030 152 S CA 1.360 59.555 58.200 -0.008 0.000 0.999 152 S CB -0.444 62.752 63.200 -0.007 0.000 0.844 152 S HN 0.552 nan 8.310 nan 0.000 0.459 153 A N 1.935 124.752 122.820 -0.006 0.000 1.877 153 A HA -0.067 4.253 4.320 0.000 0.000 0.216 153 A C 2.171 179.752 177.584 -0.005 0.000 1.186 153 A CA 1.423 53.457 52.037 -0.005 0.000 0.620 153 A CB -0.572 18.426 19.000 -0.004 0.000 0.822 153 A HN 0.328 nan 8.150 nan 0.000 0.443 154 M N -0.407 119.190 119.600 -0.005 0.000 2.065 154 M HA -0.166 4.314 4.480 0.000 0.000 0.259 154 M C 2.133 178.430 176.300 -0.005 0.000 1.069 154 M CA 2.226 57.524 55.300 -0.004 0.000 1.110 154 M CB -1.111 31.487 32.600 -0.004 0.000 1.328 154 M HN 0.574 nan 8.290 nan 0.000 0.405 155 K N 0.493 120.890 120.400 -0.006 0.000 2.089 155 K HA -0.219 4.101 4.320 0.000 0.000 0.210 155 K C 1.590 178.187 176.600 -0.004 0.000 1.048 155 K CA 2.031 58.316 56.287 -0.005 0.000 0.926 155 K CB -0.076 32.421 32.500 -0.005 0.000 0.714 155 K HN 0.390 nan 8.250 nan 0.000 0.448 156 E N -1.091 119.107 120.200 -0.004 0.000 2.358 156 E HA -0.036 4.314 4.350 0.000 0.000 0.195 156 E C 1.209 177.806 176.600 -0.005 0.000 1.010 156 E CA 0.656 57.054 56.400 -0.004 0.000 0.856 156 E CB 0.234 29.932 29.700 -0.003 0.000 0.795 156 E HN 0.455 nan 8.360 nan 0.000 0.504 157 A N 0.681 123.498 122.820 -0.006 0.000 2.348 157 A HA 0.194 4.514 4.320 0.000 0.000 0.224 157 A C 0.677 178.254 177.584 -0.011 0.000 1.227 157 A CA -0.171 51.862 52.037 -0.007 0.000 0.885 157 A CB 0.147 19.144 19.000 -0.005 0.000 0.933 157 A HN 0.110 nan 8.150 nan 0.000 0.506 158 V N -4.557 115.349 119.914 -0.013 0.000 3.126 158 V HA 0.513 4.633 4.120 0.000 0.000 0.314 158 V C 0.097 176.177 176.094 -0.024 0.000 1.138 158 V CA -0.611 61.676 62.300 -0.022 0.000 1.034 158 V CB 1.502 33.313 31.823 -0.020 0.000 1.075 158 V HN 0.124 nan 8.190 nan 0.000 0.442 159 D N 0.494 120.872 120.400 -0.037 0.000 2.162 159 D HA 0.106 4.746 4.640 0.000 0.000 0.205 159 D C 0.443 176.725 176.300 -0.029 0.000 0.964 159 D CA 1.523 55.501 54.000 -0.036 0.000 0.847 159 D CB 0.412 41.179 40.800 -0.054 0.000 0.988 159 D HN 0.700 nan 8.370 nan 0.000 0.480 160 T N 1.056 115.590 114.554 -0.034 0.000 2.879 160 T HA 0.387 4.737 4.350 0.000 0.000 0.290 160 T C -1.053 173.644 174.700 -0.004 0.000 0.993 160 T CA -0.561 61.530 62.100 -0.014 0.000 0.975 160 T CB 2.195 71.054 68.868 -0.014 0.000 0.981 160 T HN -0.158 nan 8.240 nan 0.000 0.439 161 L N 5.176 126.402 121.223 0.005 0.000 2.305 161 L HA 0.658 4.998 4.340 0.000 0.000 0.284 161 L C -1.091 175.784 176.870 0.008 0.000 1.013 161 L CA -0.596 54.248 54.840 0.006 0.000 0.819 161 L CB 0.574 42.632 42.059 -0.002 0.000 1.227 161 L HN 0.630 nan 8.230 nan 0.000 0.417 162 I N 5.911 126.493 120.570 0.019 0.000 2.339 162 I HA 0.409 4.579 4.170 0.000 0.000 0.290 162 I C -0.702 175.414 176.117 -0.002 0.000 0.994 162 I CA -0.720 60.587 61.300 0.011 0.000 1.191 162 I CB 1.634 39.656 38.000 0.036 0.000 1.343 162 I HN 0.234 nan 8.210 nan 0.000 0.458 163 V N 7.846 127.744 119.914 -0.026 0.000 2.448 163 V HA 0.460 4.580 4.120 0.000 0.000 0.295 163 V C -0.150 175.915 176.094 -0.049 0.000 1.025 163 V CA -0.468 61.810 62.300 -0.037 0.000 0.859 163 V CB 1.919 33.713 31.823 -0.047 0.000 0.988 163 V HN 0.470 nan 8.190 nan 0.000 0.431 164 I N 7.256 127.795 120.570 -0.051 0.000 2.382 164 I HA 0.405 4.575 4.170 0.000 0.000 0.285 164 I C -2.534 173.527 176.117 -0.093 0.000 1.007 164 I CA -1.923 59.340 61.300 -0.062 0.000 1.142 164 I CB 2.214 40.185 38.000 -0.048 0.000 1.289 164 I HN 0.438 nan 8.210 nan 0.000 0.453 165 P HA 0.188 nan 4.420 nan 0.000 0.276 165 P C 0.216 177.387 177.300 -0.215 0.000 1.235 165 P CA -0.307 62.707 63.100 -0.144 0.000 0.772 165 P CB 0.658 32.292 31.700 -0.110 0.000 0.871 166 N N 2.158 120.631 118.700 -0.377 0.000 2.272 166 N HA -0.156 4.584 4.740 0.000 0.000 0.185 166 N C 0.841 176.034 175.510 -0.527 0.000 1.014 166 N CA 1.274 53.904 53.050 -0.700 0.000 0.870 166 N CB -0.255 37.292 38.487 -1.565 0.000 0.975 166 N HN 0.452 nan 8.380 nan 0.000 0.433 167 D N 0.689 120.911 120.400 -0.296 0.000 2.149 167 D HA -0.120 4.520 4.640 0.000 0.000 0.198 167 D C 1.932 178.231 176.300 -0.002 0.000 0.990 167 D CA 0.838 54.815 54.000 -0.039 0.000 0.839 167 D CB 0.025 40.811 40.800 -0.023 0.000 0.948 167 D HN 0.248 nan 8.370 nan 0.000 0.460 168 R N 0.190 120.661 120.500 -0.048 0.000 2.119 168 R HA 0.083 4.423 4.340 0.000 0.000 0.222 168 R C 2.491 178.788 176.300 -0.005 0.000 1.088 168 R CA 0.163 56.251 56.100 -0.021 0.000 0.984 168 R CB -0.442 29.837 30.300 -0.036 0.000 0.884 168 R HN 0.331 nan 8.270 nan 0.000 0.447 169 I N 1.177 121.731 120.570 -0.026 0.000 2.454 169 I HA -0.249 3.921 4.170 0.000 0.000 0.254 169 I C 2.458 178.620 176.117 0.074 0.000 1.156 169 I CA 0.825 62.130 61.300 0.007 0.000 1.433 169 I CB -0.282 37.705 38.000 -0.023 0.000 1.082 169 I HN 0.099 nan 8.210 nan 0.000 0.432 170 L N 0.866 122.168 121.223 0.132 0.000 2.042 170 L HA -0.245 4.095 4.340 0.000 0.000 0.210 170 L C 2.101 179.022 176.870 0.085 0.000 1.076 170 L CA 1.734 56.674 54.840 0.167 0.000 0.749 170 L CB -0.233 41.959 42.059 0.221 0.000 0.893 170 L HN 0.279 nan 8.230 nan 0.000 0.432 171 E N -0.621 119.614 120.200 0.059 0.000 2.512 171 E HA -0.077 4.273 4.350 0.000 0.000 0.195 171 E C 1.502 178.118 176.600 0.027 0.000 1.083 171 E CA 0.305 56.727 56.400 0.037 0.000 0.873 171 E CB 0.217 29.932 29.700 0.026 0.000 0.897 171 E HN 0.596 nan 8.360 nan 0.000 0.514 172 I N 0.426 121.014 120.570 0.031 0.000 4.288 172 I HA 0.018 4.188 4.170 0.000 0.000 0.331 172 I C 0.345 176.477 176.117 0.024 0.000 1.322 172 I CA -0.040 61.273 61.300 0.023 0.000 1.149 172 I CB 1.110 39.121 38.000 0.019 0.000 1.112 172 I HN -0.089 nan 8.210 nan 0.000 0.403 173 V N -2.436 117.496 119.914 0.030 0.000 2.834 173 V HA 0.383 4.503 4.120 0.000 0.000 0.313 173 V C 0.213 176.317 176.094 0.016 0.000 1.060 173 V CA -1.012 61.303 62.300 0.025 0.000 0.989 173 V CB 1.540 33.383 31.823 0.033 0.000 1.041 173 V HN 0.006 nan 8.190 nan 0.000 0.459 174 D N 1.451 121.857 120.400 0.010 0.000 2.533 174 D HA -0.053 4.587 4.640 0.000 0.000 0.236 174 D C 0.910 177.209 176.300 -0.001 0.000 1.137 174 D CA 0.068 54.071 54.000 0.004 0.000 0.867 174 D CB 1.175 41.976 40.800 0.001 0.000 1.170 174 D HN 0.704 nan 8.370 nan 0.000 0.474 175 K N 3.025 123.423 120.400 -0.002 0.000 2.286 175 K HA -0.155 4.165 4.320 0.000 0.000 0.203 175 K C 0.767 177.357 176.600 -0.018 0.000 1.045 175 K CA 1.313 57.596 56.287 -0.008 0.000 0.935 175 K CB -0.195 32.301 32.500 -0.007 0.000 0.737 175 K HN 0.497 nan 8.250 nan 0.000 0.460 176 N N -0.723 117.968 118.700 -0.016 0.000 2.235 176 N HA 0.026 4.766 4.740 0.000 0.000 0.209 176 N C -0.838 174.657 175.510 -0.025 0.000 1.122 176 N CA -0.139 52.898 53.050 -0.022 0.000 0.845 176 N CB 0.579 39.056 38.487 -0.017 0.000 1.004 176 N HN -0.090 nan 8.380 nan 0.000 0.499 177 T N 3.554 118.094 114.554 -0.023 0.000 2.831 177 T HA 0.044 4.394 4.350 0.000 0.000 0.291 177 T C -2.046 172.628 174.700 -0.044 0.000 0.981 177 T CA -0.663 61.422 62.100 -0.026 0.000 1.174 177 T CB 0.396 69.252 68.868 -0.020 0.000 0.929 177 T HN 0.130 nan 8.240 nan 0.000 0.532 178 P HA 0.151 nan 4.420 nan 0.000 0.271 178 P C 0.833 178.089 177.300 -0.073 0.000 1.218 178 P CA -0.566 62.502 63.100 -0.052 0.000 0.780 178 P CB 0.583 32.263 31.700 -0.033 0.000 0.901 179 M N 2.933 122.472 119.600 -0.100 0.000 2.202 179 M HA -0.128 4.352 4.480 0.000 0.000 0.262 179 M C 1.424 177.680 176.300 -0.074 0.000 1.063 179 M CA 1.625 56.845 55.300 -0.134 0.000 1.097 179 M CB -1.070 31.432 32.600 -0.162 0.000 1.382 179 M HN 0.170 nan 8.290 nan 0.000 0.413 180 L N 0.172 121.372 121.223 -0.037 0.000 2.263 180 L HA -0.168 4.172 4.340 0.000 0.000 0.216 180 L C 1.256 178.141 176.870 0.025 0.000 1.111 180 L CA 1.760 56.602 54.840 0.003 0.000 0.773 180 L CB -1.290 40.771 42.059 0.003 0.000 0.906 180 L HN 0.481 nan 8.230 nan 0.000 0.439 181 E N -1.698 118.501 120.200 -0.002 0.000 2.651 181 E HA 0.196 4.546 4.350 0.000 0.000 0.208 181 E C 1.755 178.346 176.600 -0.014 0.000 0.997 181 E CA 0.332 56.743 56.400 0.019 0.000 1.020 181 E CB 0.424 30.131 29.700 0.013 0.000 1.052 181 E HN 0.266 nan 8.360 nan 0.000 0.465 182 A N 0.529 123.284 122.820 -0.109 0.000 1.948 182 A HA -0.182 4.138 4.320 0.000 0.000 0.220 182 A C 1.402 178.815 177.584 -0.284 0.000 1.177 182 A CA 1.388 53.248 52.037 -0.294 0.000 0.636 182 A CB -0.398 18.234 19.000 -0.613 0.000 0.815 182 A HN 0.238 nan 8.150 nan 0.000 0.449 183 F N -1.316 118.740 119.950 0.178 0.000 2.695 183 F HA 0.249 4.776 4.527 0.000 0.000 0.303 183 F C 2.135 177.988 175.800 0.088 0.000 1.091 183 F CA -0.138 57.954 58.000 0.154 0.000 1.300 183 F CB 0.010 39.089 39.000 0.131 0.000 1.071 183 F HN 0.058 nan 8.300 nan 0.000 0.578 184 R N 0.344 120.950 120.500 0.176 0.000 2.075 184 R HA -0.168 4.172 4.340 0.000 0.000 0.232 184 R C 1.969 178.322 176.300 0.089 0.000 1.126 184 R CA 1.558 57.726 56.100 0.113 0.000 0.963 184 R CB -0.230 30.114 30.300 0.073 0.000 0.858 184 R HN 0.139 nan 8.270 nan 0.000 0.435 185 E N 0.806 121.055 120.200 0.081 0.000 2.208 185 E HA -0.057 4.293 4.350 0.000 0.000 0.193 185 E C 1.698 178.338 176.600 0.068 0.000 0.988 185 E CA 1.169 57.606 56.400 0.063 0.000 0.828 185 E CB -0.041 29.691 29.700 0.054 0.000 0.763 185 E HN 0.301 nan 8.360 nan 0.000 0.478 186 A N 1.080 123.963 122.820 0.105 0.000 1.883 186 A HA -0.228 4.092 4.320 0.000 0.000 0.217 186 A C 1.857 179.490 177.584 0.081 0.000 1.186 186 A CA 1.956 54.054 52.037 0.103 0.000 0.624 186 A CB -0.791 18.335 19.000 0.210 0.000 0.822 186 A HN 0.284 nan 8.150 nan 0.000 0.444 187 D N -0.341 120.116 120.400 0.094 0.000 2.149 187 D HA -0.153 4.487 4.640 0.000 0.000 0.198 187 D C 1.723 178.043 176.300 0.033 0.000 0.990 187 D CA 1.576 55.610 54.000 0.056 0.000 0.839 187 D CB -0.455 40.377 40.800 0.054 0.000 0.948 187 D HN 0.491 nan 8.370 nan 0.000 0.460 188 N N -0.234 118.487 118.700 0.036 0.000 2.106 188 N HA -0.099 4.641 4.740 0.000 0.000 0.188 188 N C 1.856 177.375 175.510 0.015 0.000 1.029 188 N CA 0.541 53.604 53.050 0.022 0.000 0.848 188 N CB 0.001 38.503 38.487 0.025 0.000 1.007 188 N HN -0.064 nan 8.380 nan 0.000 0.423 189 V N 0.929 120.854 119.914 0.018 0.000 2.343 189 V HA -0.203 3.917 4.120 0.000 0.000 0.247 189 V C 2.196 178.294 176.094 0.006 0.000 1.051 189 V CA 1.320 63.626 62.300 0.010 0.000 1.036 189 V CB -0.585 31.241 31.823 0.005 0.000 0.654 189 V HN 0.316 nan 8.190 nan 0.000 0.451 190 L N -0.382 120.847 121.223 0.010 0.000 2.046 190 L HA -0.171 4.169 4.340 0.000 0.000 0.208 190 L C 2.772 179.638 176.870 -0.008 0.000 1.077 190 L CA 1.810 56.655 54.840 0.008 0.000 0.747 190 L CB -0.666 41.403 42.059 0.016 0.000 0.896 190 L HN 0.276 nan 8.230 nan 0.000 0.432 191 R N 0.185 120.681 120.500 -0.007 0.000 2.096 191 R HA -0.275 4.065 4.340 0.000 0.000 0.240 191 R C 2.332 178.610 176.300 -0.037 0.000 1.139 191 R CA 2.126 58.215 56.100 -0.019 0.000 0.952 191 R CB -0.182 30.114 30.300 -0.006 0.000 0.854 191 R HN 0.233 nan 8.270 nan 0.000 0.436 192 Q N -0.169 119.620 119.800 -0.018 0.000 2.167 192 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 192 Q C 1.833 177.821 176.000 -0.020 0.000 0.970 192 Q CA 1.949 57.743 55.803 -0.015 0.000 0.855 192 Q CB -0.609 28.129 28.738 0.000 0.000 0.911 192 Q HN 0.505 nan 8.270 nan 0.000 0.438 193 G N -0.677 108.114 108.800 -0.015 0.000 2.418 193 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 193 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 193 G C 1.364 176.242 174.900 -0.036 0.000 1.158 193 G CA 1.086 46.190 45.100 0.005 0.000 0.771 193 G HN 0.304 nan 8.290 nan 0.000 0.545 194 V N 0.460 120.275 119.914 -0.165 0.000 2.302 194 V HA -0.157 3.963 4.120 0.000 0.000 0.243 194 V C 2.693 178.524 176.094 -0.439 0.000 1.036 194 V CA 2.166 64.138 62.300 -0.546 0.000 1.020 194 V CB -0.568 30.907 31.823 -0.581 0.000 0.657 194 V HN 0.516 nan 8.190 nan 0.000 0.453 195 Q N 0.672 120.341 119.800 -0.218 0.000 2.079 195 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 195 Q C 2.218 178.183 176.000 -0.058 0.000 0.974 195 Q CA 1.998 57.727 55.803 -0.124 0.000 0.840 195 Q CB -0.606 28.097 28.738 -0.058 0.000 0.898 195 Q HN 0.585 nan 8.270 nan 0.000 0.430 196 G N 1.234 110.016 108.800 -0.030 0.000 2.503 196 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 196 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 196 G C 1.360 176.284 174.900 0.039 0.000 1.131 196 G CA 1.276 46.384 45.100 0.013 0.000 0.756 196 G HN 0.420 nan 8.290 nan 0.000 0.572 197 I N 1.229 121.833 120.570 0.055 0.000 2.235 197 I HA -0.111 4.059 4.170 0.000 0.000 0.241 197 I C 3.179 179.372 176.117 0.126 0.000 1.085 197 I CA 1.351 62.730 61.300 0.131 0.000 1.378 197 I CB -0.396 37.777 38.000 0.288 0.000 1.076 197 I HN 0.316 nan 8.210 nan 0.000 0.415 198 S N 0.327 116.066 115.700 0.066 0.000 2.382 198 S HA -0.198 4.272 4.470 0.000 0.000 0.228 198 S C 1.650 176.281 174.600 0.051 0.000 1.027 198 S CA 1.309 59.555 58.200 0.078 0.000 0.991 198 S CB -0.529 62.642 63.200 -0.049 0.000 0.823 198 S HN 0.317 nan 8.310 nan 0.000 0.469 199 D N 2.012 122.424 120.400 0.020 0.000 2.149 199 D HA -0.023 4.617 4.640 0.000 0.000 0.198 199 D C 1.822 178.143 176.300 0.036 0.000 0.990 199 D CA 0.976 54.990 54.000 0.024 0.000 0.839 199 D CB -0.414 40.397 40.800 0.018 0.000 0.948 199 D HN 0.431 nan 8.370 nan 0.000 0.460 200 L N -0.075 121.175 121.223 0.045 0.000 2.275 200 L HA -0.032 4.308 4.340 0.000 0.000 0.215 200 L C 2.134 179.031 176.870 0.046 0.000 1.119 200 L CA 0.528 55.392 54.840 0.040 0.000 0.790 200 L CB -0.075 42.008 42.059 0.040 0.000 0.919 200 L HN 0.045 nan 8.230 nan 0.000 0.443 201 I N -1.168 119.445 120.570 0.071 0.000 3.265 201 I HA 0.017 4.187 4.170 0.000 0.000 0.282 201 I C 2.299 178.456 176.117 0.067 0.000 1.207 201 I CA 0.649 62.003 61.300 0.091 0.000 1.449 201 I CB 0.052 38.147 38.000 0.158 0.000 1.121 201 I HN 0.106 nan 8.210 nan 0.000 0.442 202 A N -0.519 122.332 122.820 0.052 0.000 1.999 202 A HA 0.215 4.535 4.320 0.000 0.000 0.200 202 A C 1.204 178.800 177.584 0.020 0.000 1.363 202 A CA 0.363 52.419 52.037 0.031 0.000 0.844 202 A CB -0.014 19.001 19.000 0.025 0.000 0.954 202 A HN 0.159 nan 8.150 nan 0.000 0.481 203 T N 3.141 117.707 114.554 0.021 0.000 2.817 203 T HA 0.472 4.822 4.350 0.000 0.000 0.293 203 T C -2.715 171.995 174.700 0.017 0.000 0.964 203 T CA -1.002 61.108 62.100 0.017 0.000 1.085 203 T CB 1.099 69.978 68.868 0.018 0.000 0.921 203 T HN 0.076 nan 8.240 nan 0.000 0.502 204 P HA 0.441 nan 4.420 nan 0.000 0.268 204 P C -0.073 177.235 177.300 0.013 0.000 1.205 204 P CA -0.047 63.060 63.100 0.012 0.000 0.771 204 P CB 0.709 32.414 31.700 0.010 0.000 0.858 205 G N 0.559 109.366 108.800 0.012 0.000 2.606 205 G HA2 0.282 4.242 3.960 0.000 0.000 0.300 205 G HA3 0.282 4.242 3.960 0.000 0.000 0.300 205 G C 0.280 175.188 174.900 0.013 0.000 1.360 205 G CA -0.768 44.341 45.100 0.015 0.000 0.783 205 G HN 0.400 nan 8.290 nan 0.000 0.484 206 L N -0.613 120.622 121.223 0.020 0.000 1.963 206 L HA 0.022 4.362 4.340 0.000 0.000 0.220 206 L C 0.647 177.521 176.870 0.006 0.000 1.076 206 L CA 1.536 56.389 54.840 0.022 0.000 0.772 206 L CB -0.301 41.782 42.059 0.040 0.000 0.892 206 L HN 0.300 nan 8.230 nan 0.000 0.435 207 I N -0.390 120.179 120.570 -0.002 0.000 2.410 207 I HA 0.235 4.405 4.170 0.000 0.000 0.286 207 I C -0.605 175.484 176.117 -0.046 0.000 1.009 207 I CA -0.469 60.802 61.300 -0.049 0.000 1.111 207 I CB 1.370 39.305 38.000 -0.110 0.000 1.262 207 I HN 0.117 nan 8.210 nan 0.000 0.443 208 N N 6.051 124.722 118.700 -0.048 0.000 2.485 208 N HA 0.708 5.448 4.740 0.000 0.000 0.280 208 N C -0.878 174.598 175.510 -0.058 0.000 1.205 208 N CA -0.526 52.505 53.050 -0.033 0.000 0.959 208 N CB 2.385 40.866 38.487 -0.010 0.000 1.206 208 N HN 0.362 nan 8.380 nan 0.000 0.545 209 L N 0.309 121.513 121.223 -0.031 0.000 2.323 209 L HA 0.364 4.704 4.340 0.000 0.000 0.265 209 L C -0.515 176.358 176.870 0.005 0.000 1.012 209 L CA -1.077 53.741 54.840 -0.036 0.000 0.820 209 L CB 1.887 43.926 42.059 -0.033 0.000 1.334 209 L HN 0.598 nan 8.230 nan 0.000 0.427 210 D N -0.660 119.745 120.400 0.008 0.000 2.294 210 D HA 0.105 4.745 4.640 0.000 0.000 0.250 210 D C 0.692 177.042 176.300 0.083 0.000 1.058 210 D CA -0.559 53.474 54.000 0.056 0.000 0.950 210 D CB 0.922 41.751 40.800 0.048 0.000 1.158 210 D HN 0.421 nan 8.370 nan 0.000 0.453 211 F N 1.453 121.398 119.950 -0.008 0.000 2.120 211 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 211 F C 2.255 178.049 175.800 -0.010 0.000 1.095 211 F CA 2.293 60.290 58.000 -0.006 0.000 1.249 211 F CB -0.450 38.546 39.000 -0.008 0.000 0.995 211 F HN 0.482 nan 8.300 nan 0.000 0.480 212 A N -0.095 122.740 122.820 0.025 0.000 1.940 212 A HA -0.207 4.113 4.320 0.000 0.000 0.219 212 A C 2.010 179.512 177.584 -0.137 0.000 1.176 212 A CA 1.997 53.995 52.037 -0.066 0.000 0.631 212 A CB -0.935 18.082 19.000 0.027 0.000 0.814 212 A HN 0.485 nan 8.150 nan 0.000 0.446 213 D N -0.266 120.076 120.400 -0.097 0.000 2.117 213 D HA -0.085 4.555 4.640 0.000 0.000 0.198 213 D C 2.088 178.314 176.300 -0.123 0.000 0.982 213 D CA 1.443 55.391 54.000 -0.087 0.000 0.828 213 D CB -0.427 40.339 40.800 -0.056 0.000 0.967 213 D HN 0.247 nan 8.370 nan 0.000 0.464 214 V N 1.212 121.024 119.914 -0.170 0.000 2.358 214 V HA -0.225 3.895 4.120 0.000 0.000 0.246 214 V C 2.499 178.434 176.094 -0.265 0.000 1.047 214 V CA 1.489 63.681 62.300 -0.180 0.000 1.035 214 V CB -0.425 31.305 31.823 -0.155 0.000 0.658 214 V HN 0.134 nan 8.190 nan 0.000 0.452 215 K N 0.575 120.707 120.400 -0.447 0.000 2.032 215 K HA -0.244 4.076 4.320 0.000 0.000 0.209 215 K C 2.303 178.776 176.600 -0.211 0.000 1.048 215 K CA 2.191 58.229 56.287 -0.415 0.000 0.927 215 K CB -0.405 31.781 32.500 -0.524 0.000 0.712 215 K HN 0.677 nan 8.250 nan 0.000 0.441 216 T N -0.241 114.217 114.554 -0.160 0.000 2.821 216 T HA -0.160 4.191 4.350 0.000 0.000 0.267 216 T C 1.978 176.633 174.700 -0.076 0.000 1.046 216 T CA 1.355 63.398 62.100 -0.095 0.000 1.139 216 T CB -0.644 68.183 68.868 -0.068 0.000 0.871 216 T HN 0.500 nan 8.240 nan 0.000 0.454 217 I N -1.731 118.793 120.570 -0.076 0.000 2.761 217 I HA 0.164 4.334 4.170 0.000 0.000 0.261 217 I C 1.931 178.021 176.117 -0.046 0.000 1.198 217 I CA 0.820 62.091 61.300 -0.048 0.000 1.482 217 I CB -0.438 37.546 38.000 -0.027 0.000 1.100 217 I HN 0.057 nan 8.210 nan 0.000 0.445 218 M N 0.704 120.258 119.600 -0.076 0.000 2.561 218 M HA 0.142 4.622 4.480 0.000 0.000 0.238 218 M C 1.437 177.696 176.300 -0.067 0.000 1.131 218 M CA 0.497 55.756 55.300 -0.069 0.000 1.046 218 M CB -0.471 32.067 32.600 -0.104 0.000 1.532 218 M HN 0.216 nan 8.290 nan 0.000 0.497 219 S N 0.249 115.910 115.700 -0.065 0.000 2.556 219 S HA 0.124 4.594 4.470 0.000 0.000 0.216 219 S C 0.782 175.364 174.600 -0.029 0.000 0.970 219 S CA -0.361 57.809 58.200 -0.049 0.000 0.912 219 S CB 0.119 63.287 63.200 -0.054 0.000 0.790 219 S HN 0.445 nan 8.310 nan 0.000 0.504 224 A N 1.819 124.652 122.820 0.022 0.000 2.311 224 A HA 0.905 5.225 4.320 0.000 0.000 0.334 224 A C -1.162 176.392 177.584 -0.050 0.000 1.139 224 A CA -0.546 51.517 52.037 0.044 0.000 0.830 224 A CB 0.609 19.643 19.000 0.056 0.000 1.234 224 A HN 0.711 nan 8.150 nan 0.000 0.483 225 L N 1.086 122.294 121.223 -0.025 0.000 2.342 225 L HA 0.675 5.015 4.340 0.000 0.000 0.271 225 L C -0.254 176.616 176.870 -0.000 0.000 1.008 225 L CA -0.327 54.468 54.840 -0.075 0.000 0.818 225 L CB 2.029 44.015 42.059 -0.121 0.000 1.296 225 L HN 0.848 nan 8.230 nan 0.000 0.427 226 M N 1.115 120.708 119.600 -0.013 0.000 2.395 226 M HA 0.715 5.195 4.480 0.000 0.000 0.307 226 M C -0.932 175.370 176.300 0.003 0.000 1.091 226 M CA -0.329 54.976 55.300 0.009 0.000 0.919 226 M CB 2.303 34.909 32.600 0.012 0.000 1.662 226 M HN 0.623 nan 8.290 nan 0.000 0.440 227 G N 4.739 113.548 108.800 0.014 0.000 2.591 227 G HA2 0.748 4.708 3.960 0.000 0.000 0.306 227 G HA3 0.748 4.708 3.960 0.000 0.000 0.306 227 G C -1.758 173.151 174.900 0.014 0.000 1.334 227 G CA -0.560 44.546 45.100 0.011 0.000 0.981 227 G HN 0.747 nan 8.290 nan 0.000 0.491 228 I N 0.766 121.343 120.570 0.010 0.000 2.509 228 I HA 0.694 4.864 4.170 0.000 0.000 0.293 228 I C 0.350 176.473 176.117 0.010 0.000 1.020 228 I CA -0.750 60.557 61.300 0.012 0.000 1.088 228 I CB 2.721 40.727 38.000 0.010 0.000 1.267 228 I HN 0.641 nan 8.210 nan 0.000 0.430 229 G N 6.394 115.200 108.800 0.011 0.000 2.701 229 G HA2 0.795 4.755 3.960 0.000 0.000 0.300 229 G HA3 0.795 4.755 3.960 0.000 0.000 0.300 229 G C -1.337 173.569 174.900 0.011 0.000 1.410 229 G CA -0.333 44.773 45.100 0.009 0.000 1.014 229 G HN 0.428 nan 8.290 nan 0.000 0.509 230 I N 0.898 121.474 120.570 0.010 0.000 2.582 230 I HA 0.780 4.950 4.170 0.000 0.000 0.292 230 I C 0.066 176.189 176.117 0.010 0.000 1.066 230 I CA -0.827 60.480 61.300 0.011 0.000 1.053 230 I CB 2.372 40.379 38.000 0.011 0.000 1.241 230 I HN 0.754 nan 8.210 nan 0.000 0.421 231 A N 3.057 125.884 122.820 0.011 0.000 2.601 231 A HA 0.890 5.210 4.320 0.000 0.000 0.291 231 A C -0.749 176.843 177.584 0.013 0.000 1.075 231 A CA -0.536 51.508 52.037 0.011 0.000 0.671 231 A CB 1.980 20.986 19.000 0.010 0.000 1.277 231 A HN 0.688 nan 8.150 nan 0.000 0.417 232 T N -1.647 112.914 114.554 0.012 0.000 2.901 232 T HA 0.974 5.324 4.350 0.000 0.000 0.293 232 T C 0.317 175.025 174.700 0.013 0.000 1.084 232 T CA 0.183 62.291 62.100 0.013 0.000 1.008 232 T CB 1.401 70.276 68.868 0.011 0.000 1.170 232 T HN 2.799 nan 8.240 nan 0.000 0.509 233 G N 0.514 109.322 108.800 0.014 0.000 2.352 233 G HA2 -0.038 3.922 3.960 0.000 0.000 0.324 233 G HA3 -0.038 3.922 3.960 0.000 0.000 0.324 233 G C 0.214 175.125 174.900 0.018 0.000 1.249 233 G CA 0.216 45.324 45.100 0.014 0.000 1.053 233 G HN 0.926 nan 8.290 nan 0.000 0.492 234 E N -0.380 119.831 120.200 0.018 0.000 2.046 234 E HA -0.016 4.334 4.350 0.000 0.000 0.190 234 E C 1.504 178.122 176.600 0.030 0.000 0.982 234 E CA 0.852 57.266 56.400 0.023 0.000 0.800 234 E CB -0.090 29.622 29.700 0.021 0.000 0.756 234 E HN 0.384 nan 8.360 nan 0.000 0.449 235 N N 0.293 119.008 118.700 0.024 0.000 2.451 235 N HA 0.018 4.758 4.740 0.000 0.000 0.264 235 N C 1.144 176.666 175.510 0.019 0.000 1.167 235 N CA -0.256 52.809 53.050 0.025 0.000 0.898 235 N CB 0.232 38.730 38.487 0.018 0.000 1.176 235 N HN 0.166 nan 8.380 nan 0.000 0.507 236 R N -0.472 120.042 120.500 0.022 0.000 2.092 236 R HA -0.007 4.333 4.340 0.000 0.000 0.231 236 R C 2.004 178.313 176.300 0.015 0.000 1.119 236 R CA 1.316 57.427 56.100 0.018 0.000 0.970 236 R CB -0.401 29.911 30.300 0.021 0.000 0.864 236 R HN 0.045 nan 8.270 nan 0.000 0.440 237 A N 2.004 124.835 122.820 0.019 0.000 1.851 237 A HA -0.090 4.230 4.320 0.000 0.000 0.216 237 A C 2.629 180.209 177.584 -0.007 0.000 1.195 237 A CA 1.933 53.976 52.037 0.009 0.000 0.622 237 A CB -1.116 17.891 19.000 0.012 0.000 0.831 237 A HN 0.518 nan 8.150 nan 0.000 0.444 238 A N -0.969 121.843 122.820 -0.012 0.000 1.902 238 A HA -0.192 4.128 4.320 0.000 0.000 0.217 238 A C 2.084 179.660 177.584 -0.013 0.000 1.181 238 A CA 1.811 53.835 52.037 -0.022 0.000 0.623 238 A CB -0.556 18.430 19.000 -0.023 0.000 0.818 238 A HN 0.642 nan 8.150 nan 0.000 0.443 239 E N -0.261 119.936 120.200 -0.004 0.000 2.106 239 E HA -0.117 4.233 4.350 0.000 0.000 0.192 239 E C 2.229 178.829 176.600 -0.000 0.000 0.984 239 E CA 0.901 57.301 56.400 -0.001 0.000 0.806 239 E CB -0.186 29.517 29.700 0.004 0.000 0.750 239 E HN 0.545 nan 8.360 nan 0.000 0.458 240 A N 1.238 124.059 122.820 0.002 0.000 1.902 240 A HA -0.105 4.215 4.320 0.000 0.000 0.217 240 A C 2.365 179.948 177.584 -0.001 0.000 1.181 240 A CA 1.812 53.851 52.037 0.003 0.000 0.623 240 A CB -0.605 18.400 19.000 0.008 0.000 0.818 240 A HN 0.356 nan 8.150 nan 0.000 0.443 241 A N 0.145 122.960 122.820 -0.008 0.000 1.930 241 A HA -0.125 4.195 4.320 0.000 0.000 0.217 241 A C 2.043 179.620 177.584 -0.012 0.000 1.175 241 A CA 2.317 54.345 52.037 -0.014 0.000 0.627 241 A CB -0.357 18.623 19.000 -0.033 0.000 0.815 241 A HN 0.511 nan 8.150 nan 0.000 0.443 242 K N 0.477 120.870 120.400 -0.011 0.000 2.155 242 K HA -0.042 4.278 4.320 0.000 0.000 0.203 242 K C 1.654 178.253 176.600 -0.002 0.000 1.052 242 K CA 1.887 58.169 56.287 -0.008 0.000 0.948 242 K CB -0.315 32.180 32.500 -0.009 0.000 0.728 242 K HN 0.422 nan 8.250 nan 0.000 0.448 243 K N 0.059 120.459 120.400 -0.000 0.000 2.057 243 K HA 0.035 4.355 4.320 0.000 0.000 0.206 243 K C 2.136 178.738 176.600 0.004 0.000 1.050 243 K CA 1.162 57.451 56.287 0.003 0.000 0.935 243 K CB -0.275 32.228 32.500 0.004 0.000 0.715 243 K HN 0.257 nan 8.250 nan 0.000 0.439 244 A N 1.883 124.705 122.820 0.005 0.000 1.908 244 A HA -0.162 4.158 4.320 0.000 0.000 0.218 244 A C 2.129 179.719 177.584 0.009 0.000 1.181 244 A CA 1.714 53.755 52.037 0.008 0.000 0.627 244 A CB -0.804 18.201 19.000 0.009 0.000 0.818 244 A HN 0.487 nan 8.150 nan 0.000 0.445 245 I N -2.195 118.379 120.570 0.007 0.000 3.428 245 I HA 0.044 4.214 4.170 0.000 0.000 0.286 245 I C 1.380 177.504 176.117 0.012 0.000 1.287 245 I CA 1.346 62.653 61.300 0.012 0.000 1.396 245 I CB 0.058 38.062 38.000 0.007 0.000 1.062 245 I HN 0.269 nan 8.210 nan 0.000 0.471 246 S N -0.420 115.284 115.700 0.008 0.000 2.663 246 S HA 0.214 4.684 4.470 0.000 0.000 0.243 246 S C 0.671 175.274 174.600 0.005 0.000 1.009 246 S CA -0.449 57.755 58.200 0.007 0.000 0.988 246 S CB -0.317 62.886 63.200 0.005 0.000 0.896 246 S HN 0.381 nan 8.310 nan 0.000 0.502 247 S N 2.803 118.506 115.700 0.005 0.000 2.549 247 S HA 0.263 4.733 4.470 0.000 0.000 0.286 247 S C -1.448 173.151 174.600 -0.002 0.000 1.314 247 S CA -0.980 57.222 58.200 0.002 0.000 1.062 247 S CB 0.596 63.798 63.200 0.002 0.000 0.865 247 S HN 0.134 nan 8.310 nan 0.000 0.498 248 P HA -0.116 nan 4.420 nan 0.000 0.217 248 P C 1.116 178.406 177.300 -0.016 0.000 1.148 248 P CA 1.176 64.273 63.100 -0.006 0.000 0.834 248 P CB -0.020 31.680 31.700 -0.000 0.000 0.783 249 L N -2.501 118.712 121.223 -0.016 0.000 2.353 249 L HA -0.105 4.235 4.340 0.000 0.000 0.220 249 L C 0.788 177.636 176.870 -0.037 0.000 1.133 249 L CA 0.167 54.991 54.840 -0.027 0.000 0.798 249 L CB -0.717 41.330 42.059 -0.020 0.000 0.922 249 L HN 0.045 nan 8.230 nan 0.000 0.445 250 L N 1.014 122.219 121.223 -0.032 0.000 2.361 250 L HA 0.034 4.374 4.340 0.000 0.000 0.278 250 L C 1.510 178.341 176.870 -0.065 0.000 1.113 250 L CA 0.503 55.317 54.840 -0.044 0.000 0.849 250 L CB 0.756 42.804 42.059 -0.019 0.000 1.155 250 L HN 0.161 nan 8.230 nan 0.000 0.452 251 E N 3.013 123.147 120.200 -0.111 0.000 2.299 251 E HA 0.215 4.565 4.350 0.000 0.000 0.193 251 E C 0.213 176.741 176.600 -0.120 0.000 0.998 251 E CA 0.559 56.886 56.400 -0.121 0.000 0.851 251 E CB 0.365 29.971 29.700 -0.157 0.000 0.795 251 E HN 0.625 nan 8.360 nan 0.000 0.492 252 A N 0.732 123.472 122.820 -0.133 0.000 2.599 252 A HA 0.627 4.947 4.320 0.000 0.000 0.290 252 A C -1.254 176.350 177.584 0.032 0.000 1.101 252 A CA -0.358 51.646 52.037 -0.056 0.000 0.674 252 A CB 0.918 19.869 19.000 -0.082 0.000 1.277 252 A HN 0.097 nan 8.150 nan 0.000 0.419 253 A N 0.132 123.014 122.820 0.105 0.000 2.483 253 A HA 0.428 4.748 4.320 0.000 0.000 0.238 253 A C 1.115 178.844 177.584 0.241 0.000 1.070 253 A CA 0.357 52.470 52.037 0.126 0.000 0.770 253 A CB -0.229 18.824 19.000 0.089 0.000 1.008 253 A HN 1.771 nan 8.150 nan 0.000 0.497 254 I N 0.680 121.354 120.570 0.173 0.000 2.614 254 I HA -0.185 3.985 4.170 0.000 0.000 0.258 254 I C 1.566 177.734 176.117 0.086 0.000 1.189 254 I CA 2.059 63.472 61.300 0.187 0.000 1.462 254 I CB -0.255 37.806 38.000 0.102 0.000 1.092 254 I HN 0.861 nan 8.210 nan 0.000 0.442 255 D N 0.509 120.936 120.400 0.045 0.000 2.309 255 D HA -0.136 4.504 4.640 0.000 0.000 0.212 255 D C 1.972 178.202 176.300 -0.116 0.000 0.968 255 D CA 1.077 55.061 54.000 -0.027 0.000 0.882 255 D CB -0.960 39.834 40.800 -0.011 0.000 0.918 255 D HN 0.361 nan 8.370 nan 0.000 0.503 256 G N -0.441 108.262 108.800 -0.162 0.000 2.848 256 G HA2 0.251 4.211 3.960 0.000 0.000 0.208 256 G HA3 0.251 4.211 3.960 0.000 0.000 0.208 256 G C 0.643 174.886 174.900 -1.095 0.000 1.152 256 G CA 0.198 45.003 45.100 -0.491 0.000 0.789 256 G HN 0.571 nan 8.290 nan 0.000 0.531 257 A N -0.467 121.862 122.820 -0.819 0.000 2.351 257 A HA 0.549 4.869 4.320 0.000 0.000 0.257 257 A C 1.052 178.449 177.584 -0.312 0.000 1.087 257 A CA -0.238 51.430 52.037 -0.615 0.000 0.798 257 A CB 0.718 19.622 19.000 -0.159 0.000 1.033 257 A HN 0.304 nan 8.150 nan 0.000 0.488 258 Q N 0.430 120.101 119.800 -0.215 0.000 2.297 258 Q HA 0.184 4.524 4.340 0.000 0.000 0.203 258 Q C 0.837 176.797 176.000 -0.067 0.000 0.931 258 Q CA 0.755 56.487 55.803 -0.119 0.000 0.885 258 Q CB 0.398 29.082 28.738 -0.090 0.000 0.991 258 Q HN 0.855 nan 8.270 nan 0.000 0.498 259 G N -0.131 108.643 108.800 -0.043 0.000 2.524 259 G HA2 0.554 4.514 3.960 0.000 0.000 0.310 259 G HA3 0.554 4.514 3.960 0.000 0.000 0.310 259 G C -1.492 173.417 174.900 0.014 0.000 1.279 259 G CA -0.299 44.794 45.100 -0.011 0.000 0.974 259 G HN -0.042 nan 8.290 nan 0.000 0.484 260 V N 2.053 121.982 119.914 0.025 0.000 2.638 260 V HA 0.537 4.657 4.120 0.000 0.000 0.306 260 V C -0.458 175.671 176.094 0.057 0.000 1.052 260 V CA -0.749 61.578 62.300 0.044 0.000 0.885 260 V CB 1.709 33.553 31.823 0.035 0.000 0.999 260 V HN 0.761 nan 8.190 nan 0.000 0.424 261 L N 5.639 126.900 121.223 0.064 0.000 2.313 261 L HA 0.737 5.077 4.340 0.000 0.000 0.283 261 L C -0.596 176.326 176.870 0.086 0.000 1.013 261 L CA -0.340 54.546 54.840 0.077 0.000 0.816 261 L CB 1.393 43.490 42.059 0.064 0.000 1.236 261 L HN 0.785 nan 8.230 nan 0.000 0.419 262 M N 5.721 125.394 119.600 0.120 0.000 2.243 262 M HA 0.377 4.857 4.480 0.000 0.000 0.324 262 M C -1.533 174.847 176.300 0.134 0.000 1.031 262 M CA -0.488 54.879 55.300 0.111 0.000 0.949 262 M CB 1.385 34.041 32.600 0.093 0.000 1.615 262 M HN 0.623 nan 8.290 nan 0.000 0.430 263 N N 6.196 124.952 118.700 0.092 0.000 2.443 263 N HA 0.404 5.144 4.740 0.000 0.000 0.269 263 N C -1.998 173.555 175.510 0.071 0.000 0.985 263 N CA -0.315 52.786 53.050 0.085 0.000 0.921 263 N CB 1.462 39.986 38.487 0.062 0.000 1.195 263 N HN 0.911 nan 8.380 nan 0.000 0.492 264 I N 2.805 123.425 120.570 0.083 0.000 2.339 264 I HA 0.362 4.532 4.170 0.000 0.000 0.290 264 I C -0.846 175.305 176.117 0.057 0.000 0.994 264 I CA -0.198 61.140 61.300 0.063 0.000 1.191 264 I CB 1.148 39.186 38.000 0.064 0.000 1.343 264 I HN 0.355 nan 8.210 nan 0.000 0.458 265 T N 5.632 120.212 114.554 0.043 0.000 2.881 265 T HA 0.737 5.087 4.350 0.000 0.000 0.290 265 T C -0.078 174.642 174.700 0.032 0.000 1.000 265 T CA -0.521 61.602 62.100 0.037 0.000 0.978 265 T CB 1.741 70.627 68.868 0.031 0.000 0.997 265 T HN 0.839 nan 8.240 nan 0.000 0.443 266 G N 1.136 109.955 108.800 0.032 0.000 2.976 266 G HA2 0.752 4.712 3.960 0.000 0.000 0.276 266 G HA3 0.752 4.712 3.960 0.000 0.000 0.276 266 G C 0.056 174.972 174.900 0.026 0.000 1.207 266 G CA -0.195 44.922 45.100 0.029 0.000 0.803 266 G HN 0.885 nan 8.290 nan 0.000 0.572 267 G N -1.418 107.397 108.800 0.024 0.000 2.508 267 G HA2 0.409 4.369 3.960 0.000 0.000 0.278 267 G HA3 0.409 4.369 3.960 0.000 0.000 0.278 267 G C 1.136 176.050 174.900 0.023 0.000 1.389 267 G CA 0.882 45.995 45.100 0.021 0.000 1.050 267 G HN 0.935 nan 8.290 nan 0.000 0.522 268 T N -0.488 114.078 114.554 0.020 0.000 3.113 268 T HA -0.091 4.259 4.350 0.000 0.000 0.263 268 T C 1.524 176.237 174.700 0.021 0.000 1.143 268 T CA 0.905 63.017 62.100 0.020 0.000 1.090 268 T CB -0.215 68.662 68.868 0.016 0.000 0.922 268 T HN 0.547 nan 8.240 nan 0.000 0.521 269 N N 0.922 119.635 118.700 0.022 0.000 2.449 269 N HA 0.088 4.828 4.740 0.000 0.000 0.191 269 N C 0.096 175.626 175.510 0.033 0.000 1.161 269 N CA -0.226 52.838 53.050 0.023 0.000 0.863 269 N CB -0.398 38.100 38.487 0.019 0.000 0.980 269 N HN 0.351 nan 8.380 nan 0.000 0.458 270 L N 1.723 122.969 121.223 0.038 0.000 2.281 270 L HA 0.327 4.667 4.340 0.000 0.000 0.285 270 L C 0.032 176.939 176.870 0.061 0.000 1.074 270 L CA -0.263 54.608 54.840 0.052 0.000 0.817 270 L CB 0.762 42.851 42.059 0.049 0.000 1.168 270 L HN 0.245 nan 8.230 nan 0.000 0.434 271 S N 4.022 119.771 115.700 0.083 0.000 2.681 271 S HA 0.417 4.887 4.470 0.000 0.000 0.299 271 S C 1.027 175.700 174.600 0.122 0.000 1.113 271 S CA -0.925 57.333 58.200 0.098 0.000 1.013 271 S CB 1.253 64.521 63.200 0.113 0.000 1.076 271 S HN 0.481 nan 8.310 nan 0.000 0.534 272 L N 0.401 121.696 121.223 0.121 0.000 2.081 272 L HA -0.094 4.246 4.340 0.000 0.000 0.212 272 L C 2.142 179.094 176.870 0.136 0.000 1.080 272 L CA 1.864 56.780 54.840 0.127 0.000 0.754 272 L CB -2.040 40.088 42.059 0.114 0.000 0.893 272 L HN 0.928 nan 8.230 nan 0.000 0.433 273 Y N 0.766 121.087 120.300 0.036 0.000 2.128 273 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 273 Y C 2.628 178.539 175.900 0.017 0.000 1.154 273 Y CA 2.076 60.190 58.100 0.024 0.000 1.149 273 Y CB 0.004 38.474 38.460 0.018 0.000 0.976 273 Y HN 0.284 nan 8.280 nan 0.000 0.505 274 E N -0.731 119.583 120.200 0.191 0.000 2.072 274 E HA -0.190 4.160 4.350 0.000 0.000 0.191 274 E C 2.240 178.842 176.600 0.003 0.000 0.985 274 E CA 1.460 57.908 56.400 0.080 0.000 0.801 274 E CB -0.229 29.541 29.700 0.117 0.000 0.750 274 E HN 0.345 nan 8.360 nan 0.000 0.452 275 V N 1.243 121.181 119.914 0.039 0.000 2.282 275 V HA -0.343 3.777 4.120 0.000 0.000 0.249 275 V C 2.466 178.524 176.094 -0.060 0.000 1.057 275 V CA 2.226 64.550 62.300 0.040 0.000 1.032 275 V CB -0.527 31.380 31.823 0.140 0.000 0.645 275 V HN 0.311 nan 8.190 nan 0.000 0.447 276 Q N -0.719 119.030 119.800 -0.085 0.000 2.119 276 Q HA -0.206 4.134 4.340 0.000 0.000 0.201 276 Q C 2.317 178.188 176.000 -0.214 0.000 0.972 276 Q CA 1.423 57.122 55.803 -0.174 0.000 0.847 276 Q CB -0.023 28.624 28.738 -0.152 0.000 0.903 276 Q HN 0.634 nan 8.270 nan 0.000 0.433 277 E N 0.196 120.265 120.200 -0.217 0.000 2.085 277 E HA -0.227 4.123 4.350 0.000 0.000 0.194 277 E C 1.857 178.376 176.600 -0.134 0.000 0.994 277 E CA 1.259 57.551 56.400 -0.180 0.000 0.801 277 E CB -0.316 29.295 29.700 -0.148 0.000 0.743 277 E HN 0.481 nan 8.360 nan 0.000 0.453 278 A N 1.589 124.339 122.820 -0.118 0.000 1.873 278 A HA -0.049 4.271 4.320 0.000 0.000 0.215 278 A C 2.467 179.957 177.584 -0.157 0.000 1.186 278 A CA 2.090 54.065 52.037 -0.103 0.000 0.616 278 A CB -0.647 18.314 19.000 -0.065 0.000 0.823 278 A HN 0.275 nan 8.150 nan 0.000 0.442 279 A N 0.139 122.803 122.820 -0.261 0.000 1.908 279 A HA -0.209 4.111 4.320 0.000 0.000 0.218 279 A C 1.767 179.180 177.584 -0.284 0.000 1.181 279 A CA 1.985 53.774 52.037 -0.414 0.000 0.627 279 A CB -0.680 17.835 19.000 -0.808 0.000 0.818 279 A HN 0.465 nan 8.150 nan 0.000 0.445 280 D N 0.001 120.267 120.400 -0.223 0.000 2.104 280 D HA -0.146 4.494 4.640 0.000 0.000 0.194 280 D C 1.790 178.022 176.300 -0.114 0.000 0.994 280 D CA 1.319 55.227 54.000 -0.153 0.000 0.830 280 D CB -0.385 40.336 40.800 -0.131 0.000 0.959 280 D HN 0.525 nan 8.370 nan 0.000 0.452 281 I N 0.323 120.831 120.570 -0.104 0.000 2.226 281 I HA -0.220 3.950 4.170 0.000 0.000 0.245 281 I C 2.358 178.437 176.117 -0.064 0.000 1.100 281 I CA 0.571 61.828 61.300 -0.071 0.000 1.374 281 I CB -0.002 37.962 38.000 -0.058 0.000 1.057 281 I HN -0.110 nan 8.210 nan 0.000 0.413 282 V N 0.755 120.621 119.914 -0.080 0.000 2.427 282 V HA -0.247 3.873 4.120 0.000 0.000 0.248 282 V C 2.665 178.723 176.094 -0.059 0.000 1.051 282 V CA 1.781 64.044 62.300 -0.061 0.000 1.048 282 V CB -1.033 30.751 31.823 -0.066 0.000 0.666 282 V HN 0.485 nan 8.190 nan 0.000 0.456 283 A N 0.926 123.695 122.820 -0.085 0.000 1.933 283 A HA -0.226 4.094 4.320 0.000 0.000 0.218 283 A C 2.578 180.133 177.584 -0.048 0.000 1.175 283 A CA 2.275 54.272 52.037 -0.067 0.000 0.628 283 A CB -0.782 18.168 19.000 -0.083 0.000 0.814 283 A HN 0.687 nan 8.150 nan 0.000 0.444 284 S N 0.106 115.777 115.700 -0.049 0.000 2.382 284 S HA 0.034 4.504 4.470 0.000 0.000 0.228 284 S C 1.920 176.505 174.600 -0.025 0.000 1.027 284 S CA 1.354 59.532 58.200 -0.036 0.000 0.991 284 S CB -0.555 62.623 63.200 -0.036 0.000 0.823 284 S HN 0.957 nan 8.310 nan 0.000 0.469 285 A N 0.820 123.627 122.820 -0.022 0.000 2.169 285 A HA 0.432 4.752 4.320 0.000 0.000 0.212 285 A C 1.264 178.844 177.584 -0.007 0.000 1.153 285 A CA 0.141 52.173 52.037 -0.009 0.000 0.756 285 A CB -0.296 18.704 19.000 -0.001 0.000 0.813 285 A HN 0.480 nan 8.150 nan 0.000 0.471 286 S N -0.115 115.575 115.700 -0.017 0.000 2.672 286 S HA 0.347 4.817 4.470 0.000 0.000 0.276 286 S C -0.332 174.251 174.600 -0.030 0.000 1.207 286 S CA -0.594 57.593 58.200 -0.022 0.000 1.002 286 S CB 1.140 64.327 63.200 -0.023 0.000 0.998 286 S HN 0.517 nan 8.310 nan 0.000 0.542 287 D N 0.331 120.705 120.400 -0.043 0.000 2.362 287 D HA 0.089 4.729 4.640 0.000 0.000 0.242 287 D C 1.240 177.518 176.300 -0.038 0.000 1.132 287 D CA 0.037 54.010 54.000 -0.046 0.000 0.907 287 D CB 0.644 41.403 40.800 -0.069 0.000 1.195 287 D HN 0.504 nan 8.370 nan 0.000 0.429 288 Q N 1.323 121.104 119.800 -0.032 0.000 2.170 288 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 288 Q C 0.290 176.275 176.000 -0.026 0.000 0.976 288 Q CA 0.969 56.756 55.803 -0.026 0.000 0.858 288 Q CB 0.104 28.829 28.738 -0.022 0.000 0.907 288 Q HN 0.528 nan 8.270 nan 0.000 0.433 289 D N 0.662 121.043 120.400 -0.032 0.000 2.342 289 D HA 0.087 4.727 4.640 0.000 0.000 0.221 289 D C 0.116 176.395 176.300 -0.034 0.000 1.101 289 D CA -0.021 53.961 54.000 -0.030 0.000 0.837 289 D CB 0.456 41.236 40.800 -0.033 0.000 0.938 289 D HN 0.009 nan 8.370 nan 0.000 0.508 290 V N 1.650 121.542 119.914 -0.037 0.000 3.032 290 V HA -0.058 4.062 4.120 0.000 0.000 0.307 290 V C 0.278 176.360 176.094 -0.020 0.000 1.097 290 V CA -0.079 62.198 62.300 -0.037 0.000 1.191 290 V CB 1.103 32.906 31.823 -0.035 0.000 0.964 290 V HN 0.051 nan 8.190 nan 0.000 0.494 291 N N 5.988 124.678 118.700 -0.017 0.000 2.527 291 N HA 0.325 5.065 4.740 0.000 0.000 0.236 291 N C -0.712 174.805 175.510 0.013 0.000 0.999 291 N CA -0.264 52.784 53.050 -0.003 0.000 0.935 291 N CB 0.712 39.192 38.487 -0.012 0.000 1.132 291 N HN 0.787 nan 8.380 nan 0.000 0.511 292 M N 5.727 125.347 119.600 0.034 0.000 2.294 292 M HA 0.538 5.018 4.480 0.000 0.000 0.335 292 M C -1.119 175.253 176.300 0.120 0.000 1.079 292 M CA -0.704 54.635 55.300 0.065 0.000 0.982 292 M CB 0.959 33.591 32.600 0.054 0.000 1.651 292 M HN 0.494 nan 8.290 nan 0.000 0.437 293 I N 1.886 122.541 120.570 0.142 0.000 2.865 293 I HA 0.874 5.044 4.170 0.000 0.000 0.302 293 I C -1.742 174.531 176.117 0.260 0.000 1.140 293 I CA -0.898 60.499 61.300 0.161 0.000 1.021 293 I CB 2.315 40.338 38.000 0.038 0.000 1.233 293 I HN 0.922 nan 8.210 nan 0.000 0.427 294 F N 1.445 121.396 119.950 0.002 0.000 2.686 294 F HA 0.995 5.522 4.527 0.000 0.000 0.311 294 F C -0.530 175.276 175.800 0.010 0.000 1.128 294 F CA -0.571 57.433 58.000 0.006 0.000 0.946 294 F CB 1.592 40.594 39.000 0.002 0.000 1.336 294 F HN 0.822 nan 8.300 nan 0.000 0.457 295 G N 0.036 108.898 108.800 0.104 0.000 2.677 295 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 295 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 295 G C -2.228 172.731 174.900 0.098 0.000 1.435 295 G CA -0.854 44.249 45.100 0.004 0.000 0.826 295 G HN 0.899 nan 8.290 nan 0.000 0.491 296 S N -1.176 114.561 115.700 0.062 0.000 2.548 296 S HA 0.761 5.231 4.470 0.000 0.000 0.276 296 S C -0.588 174.039 174.600 0.045 0.000 1.129 296 S CA -0.129 58.114 58.200 0.072 0.000 0.931 296 S CB 1.423 64.679 63.200 0.093 0.000 1.068 296 S HN 1.851 nan 8.310 nan 0.000 0.480 297 V N 2.570 122.509 119.914 0.042 0.000 3.040 297 V HA 0.745 4.865 4.120 0.000 0.000 0.312 297 V C -0.890 175.223 176.094 0.031 0.000 1.115 297 V CA -0.942 61.377 62.300 0.032 0.000 0.998 297 V CB 1.690 33.530 31.823 0.028 0.000 1.042 297 V HN 0.792 nan 8.190 nan 0.000 0.433 298 I N 2.649 123.235 120.570 0.027 0.000 2.607 298 I HA 0.616 4.786 4.170 0.000 0.000 0.305 298 I C -0.467 175.663 176.117 0.022 0.000 0.995 298 I CA -0.194 61.121 61.300 0.025 0.000 1.148 298 I CB 1.790 39.804 38.000 0.023 0.000 1.323 298 I HN 0.957 nan 8.210 nan 0.000 0.461 299 N N 3.036 121.748 118.700 0.021 0.000 2.905 299 N HA 0.097 4.837 4.740 0.000 0.000 0.255 299 N C -0.297 175.223 175.510 0.017 0.000 1.199 299 N CA -0.138 52.923 53.050 0.018 0.000 0.911 299 N CB 1.098 39.596 38.487 0.019 0.000 1.550 299 N HN 0.440 nan 8.380 nan 0.000 0.599 300 E N 1.322 121.531 120.200 0.015 0.000 2.481 300 E HA 0.158 4.508 4.350 0.000 0.000 0.195 300 E C 0.994 177.601 176.600 0.012 0.000 1.047 300 E CA 0.475 56.883 56.400 0.013 0.000 0.867 300 E CB 0.058 29.765 29.700 0.012 0.000 0.858 300 E HN 0.626 nan 8.360 nan 0.000 0.513 301 N N -0.102 118.605 118.700 0.012 0.000 2.166 301 N HA -0.086 4.654 4.740 0.000 0.000 0.186 301 N C 0.057 175.573 175.510 0.011 0.000 1.019 301 N CA 0.363 53.420 53.050 0.011 0.000 0.856 301 N CB -0.009 38.484 38.487 0.010 0.000 0.993 301 N HN 0.090 nan 8.380 nan 0.000 0.426 302 L N 0.473 121.703 121.223 0.013 0.000 2.453 302 L HA 0.155 4.495 4.340 0.000 0.000 0.261 302 L C 0.650 177.528 176.870 0.014 0.000 1.179 302 L CA -0.034 54.814 54.840 0.014 0.000 0.813 302 L CB 0.954 43.022 42.059 0.016 0.000 1.110 302 L HN 0.140 nan 8.230 nan 0.000 0.466 303 K N -0.242 120.166 120.400 0.013 0.000 2.774 303 K HA 0.105 4.425 4.320 0.000 0.000 0.242 303 K C 0.534 177.142 176.600 0.013 0.000 1.832 303 K CA -0.185 56.109 56.287 0.012 0.000 1.017 303 K CB -0.302 32.204 32.500 0.010 0.000 2.161 303 K HN 0.499 nan 8.250 nan 0.000 0.378 304 D N 1.046 121.453 120.400 0.013 0.000 2.328 304 D HA 0.003 4.643 4.640 0.000 0.000 0.221 304 D C -0.445 175.864 176.300 0.015 0.000 1.072 304 D CA 0.095 54.103 54.000 0.013 0.000 0.850 304 D CB 0.239 41.046 40.800 0.011 0.000 0.922 304 D HN 0.438 nan 8.370 nan 0.000 0.516 305 E N 0.650 120.860 120.200 0.016 0.000 2.199 305 E HA 0.488 4.838 4.350 0.000 0.000 0.269 305 E C -0.891 175.720 176.600 0.019 0.000 0.899 305 E CA -1.041 55.368 56.400 0.016 0.000 0.772 305 E CB 1.650 31.358 29.700 0.014 0.000 1.155 305 E HN 0.208 nan 8.360 nan 0.000 0.408 306 I N 0.809 121.390 120.570 0.019 0.000 2.646 306 I HA 0.574 4.744 4.170 0.000 0.000 0.299 306 I C -1.410 174.719 176.117 0.019 0.000 1.036 306 I CA -0.900 60.413 61.300 0.021 0.000 1.074 306 I CB 2.020 40.035 38.000 0.025 0.000 1.258 306 I HN 0.195 nan 8.210 nan 0.000 0.430 307 V N 5.978 125.905 119.914 0.021 0.000 2.417 307 V HA 0.493 4.613 4.120 0.000 0.000 0.291 307 V C -0.196 175.912 176.094 0.023 0.000 1.024 307 V CA -0.681 61.631 62.300 0.020 0.000 0.861 307 V CB 1.571 33.405 31.823 0.019 0.000 0.985 307 V HN 0.628 nan 8.190 nan 0.000 0.436 308 V N 4.180 124.106 119.914 0.020 0.000 2.384 308 V HA 0.470 4.590 4.120 0.000 0.000 0.287 308 V C 0.209 176.317 176.094 0.023 0.000 1.020 308 V CA -0.203 62.111 62.300 0.022 0.000 0.850 308 V CB 2.076 33.907 31.823 0.013 0.000 0.987 308 V HN 0.968 nan 8.190 nan 0.000 0.436 309 T N 4.769 119.341 114.554 0.030 0.000 2.771 309 T HA 0.609 4.959 4.350 0.000 0.000 0.281 309 T C -0.365 174.358 174.700 0.039 0.000 0.982 309 T CA -0.414 61.705 62.100 0.031 0.000 0.978 309 T CB 1.623 70.510 68.868 0.033 0.000 0.930 309 T HN 0.321 nan 8.240 nan 0.000 0.447 310 V N 4.772 124.708 119.914 0.036 0.000 2.459 310 V HA 0.508 4.628 4.120 0.000 0.000 0.295 310 V C -0.557 175.567 176.094 0.050 0.000 1.029 310 V CA -0.931 61.395 62.300 0.043 0.000 0.874 310 V CB 1.587 33.432 31.823 0.037 0.000 0.985 310 V HN 0.731 nan 8.190 nan 0.000 0.438 311 I N 4.051 124.658 120.570 0.061 0.000 2.411 311 I HA 0.613 4.783 4.170 0.000 0.000 0.284 311 I C 0.275 176.443 176.117 0.084 0.000 1.012 311 I CA -0.563 60.779 61.300 0.069 0.000 1.119 311 I CB 1.487 39.529 38.000 0.071 0.000 1.261 311 I HN 0.692 nan 8.210 nan 0.000 0.448 312 A N 5.380 128.271 122.820 0.117 0.000 2.258 312 A HA 0.739 5.059 4.320 0.000 0.000 0.316 312 A C 0.358 178.078 177.584 0.226 0.000 1.279 312 A CA -0.376 51.767 52.037 0.176 0.000 0.876 312 A CB 0.561 19.726 19.000 0.276 0.000 1.170 312 A HN 0.752 nan 8.150 nan 0.000 0.520 313 T N -0.939 113.706 114.554 0.152 0.000 2.950 313 T HA 0.683 5.033 4.350 0.000 0.000 0.288 313 T C 0.773 175.540 174.700 0.112 0.000 1.035 313 T CA 0.043 62.231 62.100 0.147 0.000 1.028 313 T CB 1.475 70.382 68.868 0.066 0.000 1.109 313 T HN 2.327 nan 8.240 nan 0.000 0.514 314 G N 0.443 109.317 108.800 0.123 0.000 2.171 314 G HA2 -0.181 3.779 3.960 0.000 0.000 0.238 314 G HA3 -0.181 3.779 3.960 0.000 0.000 0.238 314 G C -0.126 174.769 174.900 -0.008 0.000 1.039 314 G CA -0.320 44.803 45.100 0.038 0.000 0.759 314 G HN 0.689 nan 8.290 nan 0.000 0.501 315 F N 0.000 119.946 119.950 -0.007 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 315 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574