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 1guy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKKISIIGA GFVGSTTAHW LAAKELGDIV LLDIVEGVPQ GKALDLYEAS DATA SEQUENCE PIEGFDVRVT GTNNYADTAN SDVIVVTSGA XXXXXXXXXX LIKVNADITR DATA SEQUENCE ACISQAAPLS PNAVIIMVNN PLDAMTYLAA EVSGFPKERV IGQAGVLDAA DATA SEQUENCE RYRTFIAMEA GVSVEDVQAM LMGGHGDEMV PLPRFSTISG IPVSEFIAPD DATA SEQUENCE RLAQIVERTR KGGGEIVNLL KTGSAYYAPA AATAQMVEAV LKDKKRVMPV DATA SEQUENCE AAYLTGQYGL NDIYFGVPVI LGAGGVEKIL ELPLNEEEMA LLNASAKAVR DATA SEQUENCE ATLDTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.009 0.000 1.302 2 R N 1.506 122.012 120.500 0.010 0.000 2.774 2 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 2 R C 0.134 176.438 176.300 0.007 0.000 1.068 2 R CA -0.442 55.664 56.100 0.009 0.000 1.180 2 R CB 0.518 30.823 30.300 0.008 0.000 1.077 2 R HN 0.359 nan 8.270 nan 0.000 0.513 3 K N 1.838 122.242 120.400 0.006 0.000 2.276 3 K HA 0.074 4.394 4.320 -0.000 0.000 0.259 3 K C -0.123 176.480 176.600 0.005 0.000 1.001 3 K CA 0.059 56.349 56.287 0.006 0.000 0.927 3 K CB 0.551 33.054 32.500 0.005 0.000 0.969 3 K HN 0.422 nan 8.250 nan 0.000 0.490 4 K N 2.020 122.426 120.400 0.009 0.000 2.426 4 K HA 0.407 4.727 4.320 -0.000 0.000 0.254 4 K C -1.024 175.584 176.600 0.013 0.000 0.936 4 K CA -0.445 55.848 56.287 0.009 0.000 0.801 4 K CB 0.821 33.330 32.500 0.014 0.000 1.139 4 K HN 0.450 nan 8.250 nan 0.000 0.424 5 I N 2.625 123.199 120.570 0.008 0.000 2.418 5 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 5 I C -0.596 175.527 176.117 0.011 0.000 1.008 5 I CA -0.692 60.616 61.300 0.013 0.000 1.104 5 I CB 2.170 40.174 38.000 0.007 0.000 1.264 5 I HN 0.458 nan 8.210 nan 0.000 0.438 6 S N 6.820 122.532 115.700 0.020 0.000 2.451 6 S HA 0.631 5.101 4.470 -0.000 0.000 0.301 6 S C -0.302 174.307 174.600 0.014 0.000 1.116 6 S CA -0.487 57.722 58.200 0.014 0.000 1.093 6 S CB 1.221 64.438 63.200 0.028 0.000 1.017 6 S HN 0.360 nan 8.310 nan 0.000 0.482 7 I N 4.091 124.661 120.570 -0.001 0.000 2.354 7 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 7 I C -0.767 175.341 176.117 -0.015 0.000 1.007 7 I CA -0.632 60.669 61.300 0.002 0.000 1.167 7 I CB 1.059 39.061 38.000 0.004 0.000 1.320 7 I HN 0.385 nan 8.210 nan 0.000 0.458 8 I N 5.647 126.217 120.570 -0.000 0.000 2.301 8 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 8 I C 0.773 176.886 176.117 -0.007 0.000 1.046 8 I CA -0.287 61.007 61.300 -0.009 0.000 1.282 8 I CB 0.096 38.124 38.000 0.048 0.000 1.409 8 I HN 0.836 nan 8.210 nan 0.000 0.484 9 G N 4.850 113.632 108.800 -0.030 0.000 3.224 9 G HA2 0.129 4.089 3.960 -0.000 0.000 0.684 9 G HA3 0.129 4.089 3.960 -0.000 0.000 0.684 9 G C -0.053 174.823 174.900 -0.040 0.000 1.180 9 G CA -0.361 44.724 45.100 -0.026 0.000 1.099 9 G HN 0.955 nan 8.290 nan 0.000 0.476 10 A N 1.600 124.382 122.820 -0.063 0.000 2.797 10 A HA 0.745 5.065 4.320 -0.000 0.000 0.287 10 A C 1.492 178.997 177.584 -0.132 0.000 1.369 10 A CA 1.175 53.160 52.037 -0.085 0.000 0.968 10 A CB -0.241 18.705 19.000 -0.089 0.000 1.069 10 A HN 1.937 nan 8.150 nan 0.000 0.571 11 G N -1.039 107.690 108.800 -0.117 0.000 2.582 11 G HA2 0.403 4.363 3.960 -0.000 0.000 0.232 11 G HA3 0.403 4.363 3.960 -0.000 0.000 0.232 11 G C 0.600 175.352 174.900 -0.248 0.000 1.458 11 G CA -0.402 44.586 45.100 -0.187 0.000 1.062 11 G HN 0.165 nan 8.290 nan 0.000 0.566 12 F N -0.683 119.142 119.950 -0.209 0.000 2.069 12 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 12 F C 2.967 178.651 175.800 -0.194 0.000 1.113 12 F CA 1.392 59.165 58.000 -0.378 0.000 1.214 12 F CB -0.615 38.006 39.000 -0.631 0.000 0.978 12 F HN 0.014 nan 8.300 nan 0.000 0.474 13 V N -0.323 119.668 119.914 0.129 0.000 2.307 13 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 13 V C 2.639 178.792 176.094 0.099 0.000 1.045 13 V CA 1.928 64.314 62.300 0.143 0.000 1.024 13 V CB -1.556 30.342 31.823 0.124 0.000 0.651 13 V HN 0.475 nan 8.190 nan 0.000 0.449 14 G N 0.489 109.316 108.800 0.045 0.000 2.421 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 14 G C 1.896 176.808 174.900 0.020 0.000 1.171 14 G CA 1.420 46.536 45.100 0.027 0.000 0.775 14 G HN 0.633 nan 8.290 nan 0.000 0.543 15 S N 0.024 115.709 115.700 -0.025 0.000 2.383 15 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 15 S C 2.221 176.841 174.600 0.034 0.000 1.026 15 S CA 2.011 60.191 58.200 -0.032 0.000 0.981 15 S CB -0.759 62.373 63.200 -0.114 0.000 0.818 15 S HN 0.251 nan 8.310 nan 0.000 0.472 16 T N 1.943 116.539 114.554 0.071 0.000 2.867 16 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 16 T C 1.879 176.703 174.700 0.207 0.000 1.057 16 T CA 1.710 63.891 62.100 0.135 0.000 1.136 16 T CB -0.784 68.209 68.868 0.207 0.000 0.874 16 T HN 0.548 nan 8.240 nan 0.000 0.466 17 T N 1.895 116.580 114.554 0.219 0.000 2.821 17 T HA 0.039 4.389 4.350 -0.000 0.000 0.267 17 T C 2.401 177.211 174.700 0.183 0.000 1.046 17 T CA 0.997 63.248 62.100 0.252 0.000 1.139 17 T CB -0.402 68.558 68.868 0.154 0.000 0.871 17 T HN 0.426 nan 8.240 nan 0.000 0.454 18 A N 0.738 123.622 122.820 0.107 0.000 1.933 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 18 A C 1.968 179.587 177.584 0.057 0.000 1.175 18 A CA 1.923 53.991 52.037 0.051 0.000 0.628 18 A CB -0.914 18.093 19.000 0.012 0.000 0.814 18 A HN 0.747 nan 8.150 nan 0.000 0.444 19 H N -2.353 116.681 119.070 -0.059 0.000 2.270 19 H HA -0.228 4.327 4.556 -0.000 0.000 0.299 19 H C 2.056 177.305 175.328 -0.133 0.000 1.077 19 H CA 1.726 57.685 56.048 -0.147 0.000 1.294 19 H CB -0.191 29.438 29.762 -0.222 0.000 1.371 19 H HN 0.678 nan 8.280 nan 0.000 0.491 20 W N 0.200 121.541 121.300 0.067 0.000 2.338 20 W HA -0.189 4.471 4.660 -0.000 0.000 0.304 20 W C 2.325 178.820 176.519 -0.039 0.000 1.212 20 W CA -0.013 57.317 57.345 -0.026 0.000 1.264 20 W CB -0.206 29.236 29.460 -0.030 0.000 1.142 20 W HN 0.258 nan 8.180 nan 0.000 0.512 21 L N 0.320 121.658 121.223 0.191 0.000 2.056 21 L HA -0.098 4.241 4.340 -0.000 0.000 0.207 21 L C 2.526 179.344 176.870 -0.087 0.000 1.078 21 L CA 2.157 57.028 54.840 0.051 0.000 0.749 21 L CB -1.692 40.388 42.059 0.035 0.000 0.901 21 L HN 0.001 nan 8.230 nan 0.000 0.433 22 A N -0.728 121.968 122.820 -0.207 0.000 1.883 22 A HA -0.181 4.138 4.320 -0.000 0.000 0.217 22 A C 2.449 179.543 177.584 -0.815 0.000 1.186 22 A CA 1.875 53.563 52.037 -0.583 0.000 0.624 22 A CB -0.995 17.544 19.000 -0.768 0.000 0.822 22 A HN 0.409 nan 8.150 nan 0.000 0.444 23 A N -0.343 122.186 122.820 -0.486 0.000 2.024 23 A HA -0.164 4.155 4.320 -0.000 0.000 0.220 23 A C 1.999 179.552 177.584 -0.051 0.000 1.164 23 A CA 1.818 53.732 52.037 -0.205 0.000 0.643 23 A CB -0.395 18.634 19.000 0.048 0.000 0.806 23 A HN 0.581 nan 8.150 nan 0.000 0.451 24 K N -1.020 119.353 120.400 -0.045 0.000 2.459 24 K HA 0.055 4.375 4.320 -0.000 0.000 0.193 24 K C 0.259 176.856 176.600 -0.005 0.000 1.030 24 K CA 0.482 56.773 56.287 0.007 0.000 1.026 24 K CB 0.126 32.640 32.500 0.023 0.000 0.809 24 K HN 0.589 nan 8.250 nan 0.000 0.504 25 E N 0.847 121.015 120.200 -0.053 0.000 2.252 25 E HA -0.218 4.131 4.350 -0.000 0.000 0.218 25 E C 0.059 176.658 176.600 -0.003 0.000 1.253 25 E CA -0.133 56.262 56.400 -0.009 0.000 0.705 25 E CB -1.166 28.575 29.700 0.070 0.000 1.172 25 E HN 0.351 nan 8.360 nan 0.000 0.369 26 L N -0.659 120.551 121.223 -0.021 0.000 2.446 26 L HA 0.301 4.641 4.340 -0.000 0.000 0.219 26 L C 1.293 178.159 176.870 -0.007 0.000 1.116 26 L CA 0.736 55.571 54.840 -0.008 0.000 0.844 26 L CB 0.468 42.523 42.059 -0.007 0.000 0.970 26 L HN 0.445 nan 8.230 nan 0.000 0.457 27 G N -1.462 107.327 108.800 -0.017 0.000 2.320 27 G HA2 0.046 4.006 3.960 -0.000 0.000 0.297 27 G HA3 0.046 4.006 3.960 -0.000 0.000 0.297 27 G C -1.938 172.945 174.900 -0.027 0.000 1.344 27 G CA -0.893 44.200 45.100 -0.013 0.000 0.851 27 G HN -0.211 nan 8.290 nan 0.000 0.567 28 D N -0.080 120.307 120.400 -0.022 0.000 2.372 28 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 28 D C 0.269 176.549 176.300 -0.033 0.000 1.121 28 D CA 0.558 54.537 54.000 -0.035 0.000 0.898 28 D CB 1.525 42.313 40.800 -0.020 0.000 1.202 28 D HN 0.371 nan 8.370 nan 0.000 0.428 29 I N 1.039 121.580 120.570 -0.048 0.000 2.474 29 I HA 0.259 4.428 4.170 -0.000 0.000 0.294 29 I C -0.426 175.675 176.117 -0.026 0.000 1.005 29 I CA -0.980 60.298 61.300 -0.036 0.000 1.113 29 I CB 2.132 40.102 38.000 -0.050 0.000 1.289 29 I HN -0.110 nan 8.210 nan 0.000 0.436 30 V N 7.078 126.982 119.914 -0.017 0.000 2.409 30 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 30 V C -0.217 175.859 176.094 -0.029 0.000 1.020 30 V CA -0.508 61.781 62.300 -0.019 0.000 0.848 30 V CB 1.993 33.806 31.823 -0.017 0.000 0.990 30 V HN 0.480 nan 8.190 nan 0.000 0.430 31 L N 5.914 127.116 121.223 -0.036 0.000 2.280 31 L HA 0.605 4.944 4.340 -0.000 0.000 0.287 31 L C -0.530 176.295 176.870 -0.075 0.000 1.023 31 L CA -0.246 54.565 54.840 -0.047 0.000 0.819 31 L CB 1.516 43.551 42.059 -0.040 0.000 1.212 31 L HN 0.520 nan 8.230 nan 0.000 0.420 32 L N 3.933 125.094 121.223 -0.103 0.000 2.342 32 L HA 0.680 5.019 4.340 -0.000 0.000 0.271 32 L C -1.229 175.553 176.870 -0.145 0.000 1.008 32 L CA -0.194 54.547 54.840 -0.165 0.000 0.818 32 L CB 1.937 43.824 42.059 -0.287 0.000 1.296 32 L HN 0.568 nan 8.230 nan 0.000 0.427 33 D N 1.915 122.227 120.400 -0.147 0.000 2.639 33 D HA 0.245 4.884 4.640 -0.000 0.000 0.271 33 D C 0.371 176.618 176.300 -0.088 0.000 1.254 33 D CA -0.362 53.577 54.000 -0.100 0.000 0.810 33 D CB 1.910 42.663 40.800 -0.078 0.000 1.351 33 D HN 0.603 nan 8.370 nan 0.000 0.427 34 I N -1.128 119.414 120.570 -0.047 0.000 3.427 34 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 34 I C 0.453 176.555 176.117 -0.025 0.000 1.249 34 I CA 0.004 61.291 61.300 -0.023 0.000 1.421 34 I CB 0.185 38.190 38.000 0.007 0.000 1.086 34 I HN -0.081 nan 8.210 nan 0.000 0.448 35 V N 3.301 123.194 119.914 -0.034 0.000 2.455 35 V HA 0.142 4.262 4.120 -0.000 0.000 0.273 35 V C 0.332 176.403 176.094 -0.039 0.000 1.045 35 V CA -0.326 61.953 62.300 -0.034 0.000 0.976 35 V CB 0.518 32.316 31.823 -0.040 0.000 0.993 35 V HN 0.295 nan 8.190 nan 0.000 0.475 36 E N 3.098 123.279 120.200 -0.032 0.000 2.373 36 E HA 0.408 4.758 4.350 -0.000 0.000 0.267 36 E C 1.287 177.866 176.600 -0.035 0.000 1.032 36 E CA 0.819 57.200 56.400 -0.032 0.000 0.889 36 E CB 0.829 30.515 29.700 -0.023 0.000 0.984 36 E HN 0.950 nan 8.360 nan 0.000 0.425 37 G N 1.541 110.320 108.800 -0.036 0.000 2.498 37 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.229 37 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.229 37 G C 1.167 176.040 174.900 -0.045 0.000 1.156 37 G CA 0.272 45.350 45.100 -0.037 0.000 0.680 37 G HN 0.425 nan 8.290 nan 0.000 0.512 38 V N 3.596 123.477 119.914 -0.054 0.000 2.231 38 V HA -0.162 3.958 4.120 -0.000 0.000 0.248 38 V C 1.003 177.054 176.094 -0.072 0.000 1.054 38 V CA 3.150 65.408 62.300 -0.071 0.000 1.015 38 V CB -1.367 30.406 31.823 -0.083 0.000 0.638 38 V HN 0.572 nan 8.190 nan 0.000 0.444 39 P HA -0.158 nan 4.420 nan 0.000 0.217 39 P C 1.432 178.707 177.300 -0.042 0.000 1.151 39 P CA 1.363 64.426 63.100 -0.061 0.000 0.828 39 P CB 0.008 31.668 31.700 -0.067 0.000 0.788 40 Q N 0.187 119.965 119.800 -0.037 0.000 2.084 40 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 40 Q C 2.569 178.558 176.000 -0.018 0.000 0.978 40 Q CA 2.165 57.955 55.803 -0.021 0.000 0.844 40 Q CB -1.538 27.186 28.738 -0.023 0.000 0.898 40 Q HN 0.302 nan 8.270 nan 0.000 0.426 41 G N 0.601 109.382 108.800 -0.031 0.000 2.404 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.215 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.215 41 G C 1.204 176.086 174.900 -0.030 0.000 1.174 41 G CA 0.616 45.697 45.100 -0.032 0.000 0.780 41 G HN 0.231 nan 8.290 nan 0.000 0.537 42 K N 0.589 120.963 120.400 -0.044 0.000 2.097 42 K HA 0.105 4.424 4.320 -0.000 0.000 0.205 42 K C 2.926 179.517 176.600 -0.016 0.000 1.050 42 K CA 0.877 57.135 56.287 -0.047 0.000 0.938 42 K CB -0.166 32.287 32.500 -0.078 0.000 0.718 42 K HN 0.260 nan 8.250 nan 0.000 0.442 43 A N 1.532 124.352 122.820 0.001 0.000 1.877 43 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 43 A C 2.107 179.756 177.584 0.107 0.000 1.186 43 A CA 1.131 53.193 52.037 0.042 0.000 0.620 43 A CB -0.529 18.496 19.000 0.042 0.000 0.822 43 A HN 0.214 nan 8.150 nan 0.000 0.443 44 L N 0.319 121.590 121.223 0.079 0.000 2.046 44 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 44 L C 1.980 178.891 176.870 0.069 0.000 1.077 44 L CA 2.715 57.601 54.840 0.076 0.000 0.747 44 L CB -0.685 41.377 42.059 0.004 0.000 0.896 44 L HN 0.483 nan 8.230 nan 0.000 0.432 45 D N -0.822 119.598 120.400 0.033 0.000 2.097 45 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 45 D C 2.145 178.468 176.300 0.039 0.000 0.989 45 D CA 1.495 55.504 54.000 0.015 0.000 0.827 45 D CB -0.178 40.615 40.800 -0.013 0.000 0.966 45 D HN 0.295 nan 8.370 nan 0.000 0.456 46 L N -0.260 120.992 121.223 0.049 0.000 2.141 46 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 46 L C 2.104 179.097 176.870 0.204 0.000 1.094 46 L CA 1.402 56.280 54.840 0.063 0.000 0.763 46 L CB -1.013 41.052 42.059 0.010 0.000 0.908 46 L HN 0.085 nan 8.230 nan 0.000 0.437 47 Y N 1.010 121.348 120.300 0.063 0.000 2.224 47 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 47 Y C 2.301 178.198 175.900 -0.005 0.000 1.146 47 Y CA 1.838 59.982 58.100 0.073 0.000 1.182 47 Y CB -0.265 38.216 38.460 0.036 0.000 0.983 47 Y HN 0.424 nan 8.280 nan 0.000 0.524 48 E N -0.847 119.461 120.200 0.180 0.000 2.478 48 E HA -0.016 4.333 4.350 -0.000 0.000 0.198 48 E C 1.905 178.506 176.600 0.001 0.000 1.046 48 E CA 0.469 56.894 56.400 0.041 0.000 0.870 48 E CB -0.057 29.636 29.700 -0.011 0.000 0.818 48 E HN 0.464 nan 8.360 nan 0.000 0.527 49 A N 1.116 123.945 122.820 0.015 0.000 2.132 49 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 49 A C 2.222 179.661 177.584 -0.241 0.000 1.154 49 A CA 0.694 52.705 52.037 -0.042 0.000 0.753 49 A CB -0.191 18.828 19.000 0.030 0.000 0.826 49 A HN 0.271 nan 8.150 nan 0.000 0.469 50 S N 1.044 116.489 115.700 -0.425 0.000 2.374 50 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 50 S C -0.407 173.839 174.600 -0.589 0.000 1.037 50 S CA 1.756 59.321 58.200 -1.059 0.000 1.024 50 S CB -1.666 61.111 63.200 -0.705 0.000 0.861 50 S HN 0.420 nan 8.310 nan 0.000 0.456 51 P HA 0.134 nan 4.420 nan 0.000 0.221 51 P C 1.328 178.542 177.300 -0.143 0.000 1.150 51 P CA 0.740 63.739 63.100 -0.168 0.000 0.800 51 P CB -0.112 31.529 31.700 -0.098 0.000 0.787 52 I N -0.632 119.852 120.570 -0.143 0.000 2.277 52 I HA -0.130 4.040 4.170 -0.000 0.000 0.243 52 I C 2.032 178.110 176.117 -0.066 0.000 1.094 52 I CA 1.258 62.509 61.300 -0.081 0.000 1.393 52 I CB -0.413 37.556 38.000 -0.052 0.000 1.078 52 I HN -0.115 nan 8.210 nan 0.000 0.417 53 E N 0.650 120.791 120.200 -0.099 0.000 2.385 53 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 53 E C 1.405 178.005 176.600 -0.000 0.000 1.013 53 E CA 0.746 57.154 56.400 0.014 0.000 0.866 53 E CB 0.158 29.984 29.700 0.209 0.000 0.832 53 E HN 0.516 nan 8.360 nan 0.000 0.500 54 G N 2.058 110.767 108.800 -0.151 0.000 2.182 54 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.248 54 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.248 54 G C -0.082 174.812 174.900 -0.011 0.000 1.042 54 G CA 0.415 45.464 45.100 -0.086 0.000 0.775 54 G HN 0.242 nan 8.290 nan 0.000 0.501 55 F N -0.616 119.341 119.950 0.011 0.000 2.443 55 F HA 0.747 5.274 4.527 -0.000 0.000 0.335 55 F C -0.340 175.452 175.800 -0.014 0.000 1.104 55 F CA -2.713 55.287 58.000 0.001 0.000 1.013 55 F CB 1.514 40.514 39.000 -0.001 0.000 1.136 55 F HN -0.071 nan 8.300 nan 0.000 0.470 56 D N 4.123 124.646 120.400 0.206 0.000 2.493 56 D HA 0.368 5.007 4.640 -0.000 0.000 0.235 56 D C -0.808 175.560 176.300 0.113 0.000 1.117 56 D CA 0.240 54.308 54.000 0.113 0.000 0.930 56 D CB 1.561 42.399 40.800 0.063 0.000 1.010 56 D HN 0.584 nan 8.370 nan 0.000 0.514 57 V N -0.458 119.527 119.914 0.120 0.000 2.808 57 V HA 0.536 4.655 4.120 -0.000 0.000 0.308 57 V C -0.248 175.721 176.094 -0.208 0.000 1.099 57 V CA -1.215 61.081 62.300 -0.007 0.000 0.920 57 V CB 2.391 34.203 31.823 -0.017 0.000 1.014 57 V HN 0.119 nan 8.190 nan 0.000 0.425 58 R N 2.334 122.708 120.500 -0.209 0.000 2.340 58 R HA 0.679 5.018 4.340 -0.000 0.000 0.300 58 R C -1.032 175.102 176.300 -0.276 0.000 1.069 58 R CA -0.444 55.453 56.100 -0.338 0.000 0.984 58 R CB 1.716 31.975 30.300 -0.070 0.000 1.003 58 R HN 0.698 nan 8.270 nan 0.000 0.459 59 V N 3.056 122.747 119.914 -0.372 0.000 2.349 59 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 59 V C 0.048 176.180 176.094 0.064 0.000 1.014 59 V CA -0.739 61.495 62.300 -0.110 0.000 0.826 59 V CB 1.405 33.182 31.823 -0.076 0.000 1.009 59 V HN 0.923 nan 8.190 nan 0.000 0.431 60 T N 1.269 115.851 114.554 0.045 0.000 2.841 60 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 60 T C 0.100 174.813 174.700 0.022 0.000 1.000 60 T CA -0.508 61.633 62.100 0.069 0.000 0.977 60 T CB 1.934 70.840 68.868 0.062 0.000 0.979 60 T HN 0.798 nan 8.240 nan 0.000 0.446 61 G N 0.479 109.289 108.800 0.017 0.000 2.371 61 G HA2 0.615 4.575 3.960 -0.000 0.000 0.326 61 G HA3 0.615 4.575 3.960 -0.000 0.000 0.326 61 G C -0.763 174.119 174.900 -0.029 0.000 1.127 61 G CA -0.620 44.471 45.100 -0.016 0.000 0.885 61 G HN 0.961 nan 8.290 nan 0.000 0.477 62 T N -0.703 113.817 114.554 -0.056 0.000 2.821 62 T HA 0.375 4.725 4.350 -0.000 0.000 0.306 62 T C 0.018 174.655 174.700 -0.105 0.000 1.313 62 T CA -0.690 61.369 62.100 -0.068 0.000 1.012 62 T CB 1.336 70.163 68.868 -0.069 0.000 1.298 62 T HN 0.437 nan 8.240 nan 0.000 0.502 63 N N 0.991 119.634 118.700 -0.096 0.000 2.159 63 N HA 0.223 4.963 4.740 -0.000 0.000 0.217 63 N C -0.452 174.986 175.510 -0.120 0.000 1.223 63 N CA -0.352 52.632 53.050 -0.110 0.000 0.896 63 N CB 0.484 38.936 38.487 -0.058 0.000 1.064 63 N HN 0.317 nan 8.380 nan 0.000 0.518 64 N N 0.358 118.996 118.700 -0.104 0.000 2.425 64 N HA 0.097 4.837 4.740 -0.000 0.000 0.268 64 N C -0.024 175.439 175.510 -0.079 0.000 0.991 64 N CA -0.206 52.816 53.050 -0.047 0.000 0.931 64 N CB 0.727 39.211 38.487 -0.005 0.000 1.130 64 N HN 0.039 nan 8.380 nan 0.000 0.493 65 Y N 2.238 122.539 120.300 0.002 0.000 2.352 65 Y HA -0.074 4.476 4.550 -0.000 0.000 0.292 65 Y C 2.194 178.098 175.900 0.007 0.000 1.136 65 Y CA 1.406 59.508 58.100 0.003 0.000 1.227 65 Y CB -0.072 38.389 38.460 0.000 0.000 0.991 65 Y HN 0.759 nan 8.280 nan 0.000 0.545 66 A N -0.110 122.793 122.820 0.138 0.000 2.024 66 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 66 A C 1.769 179.388 177.584 0.058 0.000 1.164 66 A CA 1.978 54.068 52.037 0.087 0.000 0.643 66 A CB -0.504 18.533 19.000 0.061 0.000 0.806 66 A HN 0.350 nan 8.150 nan 0.000 0.451 67 D N -0.648 119.773 120.400 0.034 0.000 2.312 67 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 67 D C 1.853 178.165 176.300 0.020 0.000 0.964 67 D CA 1.632 55.641 54.000 0.016 0.000 0.877 67 D CB -0.277 40.518 40.800 -0.009 0.000 0.924 67 D HN 0.650 nan 8.370 nan 0.000 0.515 68 T N -2.008 112.569 114.554 0.038 0.000 3.107 68 T HA 0.373 4.723 4.350 -0.000 0.000 0.249 68 T C 0.898 175.640 174.700 0.069 0.000 1.096 68 T CA -0.275 61.856 62.100 0.051 0.000 1.012 68 T CB 0.051 68.967 68.868 0.079 0.000 0.977 68 T HN 0.034 nan 8.240 nan 0.000 0.527 69 A N 2.233 125.092 122.820 0.065 0.000 2.531 69 A HA 0.331 4.651 4.320 -0.000 0.000 0.236 69 A C 0.908 178.521 177.584 0.049 0.000 1.062 69 A CA -0.181 51.893 52.037 0.061 0.000 0.760 69 A CB -0.445 18.585 19.000 0.051 0.000 0.995 69 A HN 0.584 nan 8.150 nan 0.000 0.501 70 N N 0.313 119.043 118.700 0.049 0.000 2.754 70 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 70 N C -0.294 175.238 175.510 0.037 0.000 1.093 70 N CA 1.223 54.295 53.050 0.037 0.000 0.699 70 N CB -1.556 36.947 38.487 0.025 0.000 1.016 70 N HN 0.599 nan 8.380 nan 0.000 0.552 71 S N 0.134 115.865 115.700 0.051 0.000 2.584 71 S HA 0.168 4.638 4.470 -0.000 0.000 0.273 71 S C 1.184 175.811 174.600 0.045 0.000 1.311 71 S CA -0.613 57.615 58.200 0.047 0.000 1.034 71 S CB 1.324 64.559 63.200 0.059 0.000 0.939 71 S HN 0.115 nan 8.310 nan 0.000 0.513 72 D N 0.534 120.955 120.400 0.034 0.000 2.271 72 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 72 D C -0.051 176.274 176.300 0.041 0.000 0.967 72 D CA 0.910 54.927 54.000 0.028 0.000 0.867 72 D CB 0.439 41.249 40.800 0.017 0.000 0.960 72 D HN 0.180 nan 8.370 nan 0.000 0.509 73 V N 1.410 121.352 119.914 0.047 0.000 2.808 73 V HA 0.366 4.486 4.120 -0.000 0.000 0.308 73 V C -0.627 175.502 176.094 0.058 0.000 1.099 73 V CA -0.711 61.622 62.300 0.054 0.000 0.920 73 V CB 3.038 34.884 31.823 0.038 0.000 1.014 73 V HN -0.109 nan 8.190 nan 0.000 0.425 74 I N 4.012 124.622 120.570 0.067 0.000 2.418 74 I HA 0.512 4.681 4.170 -0.000 0.000 0.287 74 I C -0.762 175.381 176.117 0.042 0.000 1.008 74 I CA -0.836 60.499 61.300 0.059 0.000 1.104 74 I CB 2.084 40.127 38.000 0.071 0.000 1.264 74 I HN 0.270 nan 8.210 nan 0.000 0.438 75 V N 7.276 127.210 119.914 0.035 0.000 2.398 75 V HA 0.349 4.468 4.120 -0.000 0.000 0.286 75 V C -0.052 176.057 176.094 0.025 0.000 1.026 75 V CA -0.649 61.669 62.300 0.029 0.000 0.868 75 V CB 1.979 33.822 31.823 0.032 0.000 0.982 75 V HN 0.383 nan 8.190 nan 0.000 0.443 76 V N 4.537 124.462 119.914 0.019 0.000 2.313 76 V HA 0.449 4.569 4.120 -0.000 0.000 0.278 76 V C 0.453 176.560 176.094 0.020 0.000 1.017 76 V CA -0.221 62.089 62.300 0.018 0.000 0.823 76 V CB 1.384 33.209 31.823 0.004 0.000 1.010 76 V HN 1.026 nan 8.190 nan 0.000 0.443 77 T N -0.645 113.923 114.554 0.024 0.000 3.585 77 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 77 T C 0.558 175.272 174.700 0.023 0.000 1.382 77 T CA 0.200 62.317 62.100 0.029 0.000 1.584 77 T CB 0.460 69.350 68.868 0.037 0.000 0.892 77 T HN 0.621 nan 8.240 nan 0.000 0.671 78 S N -0.647 115.066 115.700 0.022 0.000 2.666 78 S HA 0.472 4.942 4.470 -0.000 0.000 0.239 78 S C 1.229 175.841 174.600 0.021 0.000 1.031 78 S CA -0.229 57.983 58.200 0.019 0.000 1.015 78 S CB 0.039 63.253 63.200 0.023 0.000 0.981 78 S HN 0.819 nan 8.310 nan 0.000 0.547 79 G N 1.549 110.362 108.800 0.022 0.000 2.554 79 G HA2 0.507 4.467 3.960 -0.000 0.000 0.238 79 G HA3 0.507 4.467 3.960 -0.000 0.000 0.238 79 G C 0.398 175.312 174.900 0.024 0.000 1.259 79 G CA -0.090 45.023 45.100 0.022 0.000 0.843 79 G HN 0.682 nan 8.290 nan 0.000 0.582 92 I N 0.553 121.128 120.570 0.008 0.000 2.500 92 I HA -0.125 4.045 4.170 -0.000 0.000 0.252 92 I C 2.211 178.331 176.117 0.005 0.000 1.142 92 I CA 1.187 62.491 61.300 0.007 0.000 1.451 92 I CB -0.101 37.901 38.000 0.004 0.000 1.093 92 I HN 0.254 nan 8.210 nan 0.000 0.430 93 K N 1.344 121.747 120.400 0.005 0.000 2.007 93 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 93 K C 1.908 178.511 176.600 0.005 0.000 1.047 93 K CA 1.489 57.778 56.287 0.004 0.000 0.937 93 K CB -0.545 31.957 32.500 0.004 0.000 0.718 93 K HN 0.033 nan 8.250 nan 0.000 0.438 94 V N 2.113 122.030 119.914 0.006 0.000 2.233 94 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 94 V C 2.070 178.169 176.094 0.008 0.000 1.050 94 V CA 2.251 64.556 62.300 0.007 0.000 1.010 94 V CB -0.676 31.152 31.823 0.009 0.000 0.637 94 V HN 0.420 nan 8.190 nan 0.000 0.444 95 N N 0.114 118.819 118.700 0.009 0.000 2.244 95 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 95 N C 1.850 177.363 175.510 0.005 0.000 1.016 95 N CA 1.506 54.562 53.050 0.009 0.000 0.866 95 N CB -0.252 38.242 38.487 0.011 0.000 0.980 95 N HN 0.522 nan 8.380 nan 0.000 0.430 96 A N 1.386 124.209 122.820 0.004 0.000 1.898 96 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 96 A C 1.861 179.444 177.584 -0.001 0.000 1.181 96 A CA 1.320 53.359 52.037 0.002 0.000 0.620 96 A CB -0.259 18.744 19.000 0.005 0.000 0.819 96 A HN 0.107 nan 8.150 nan 0.000 0.442 97 D N 0.070 120.470 120.400 -0.000 0.000 2.117 97 D HA -0.102 4.537 4.640 -0.000 0.000 0.198 97 D C 1.942 178.240 176.300 -0.003 0.000 0.982 97 D CA 1.139 55.138 54.000 -0.003 0.000 0.828 97 D CB -0.281 40.519 40.800 0.000 0.000 0.967 97 D HN 0.505 nan 8.370 nan 0.000 0.464 98 I N 1.008 121.580 120.570 0.003 0.000 2.142 98 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 98 I C 2.381 178.500 176.117 0.003 0.000 1.078 98 I CA 1.105 62.410 61.300 0.009 0.000 1.343 98 I CB -0.441 37.567 38.000 0.014 0.000 1.046 98 I HN -0.022 nan 8.210 nan 0.000 0.405 99 T N 0.260 114.812 114.554 -0.004 0.000 2.720 99 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 99 T C 2.007 176.686 174.700 -0.035 0.000 1.037 99 T CA 1.460 63.550 62.100 -0.017 0.000 1.144 99 T CB -0.333 68.523 68.868 -0.020 0.000 0.864 99 T HN 0.309 nan 8.240 nan 0.000 0.444 100 R N 0.889 121.369 120.500 -0.033 0.000 2.081 100 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 100 R C 2.568 178.828 176.300 -0.065 0.000 1.131 100 R CA 1.406 57.477 56.100 -0.048 0.000 0.960 100 R CB -0.426 29.854 30.300 -0.033 0.000 0.856 100 R HN 0.375 nan 8.270 nan 0.000 0.436 101 A N 0.370 123.161 122.820 -0.049 0.000 1.902 101 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 101 A C 2.472 179.993 177.584 -0.106 0.000 1.181 101 A CA 1.542 53.541 52.037 -0.063 0.000 0.623 101 A CB -0.863 18.125 19.000 -0.020 0.000 0.818 101 A HN 0.586 nan 8.150 nan 0.000 0.443 102 C N -0.387 118.887 119.300 -0.043 0.000 2.462 102 C HA -0.050 4.410 4.460 -0.000 0.000 0.278 102 C C 2.557 177.482 174.990 -0.107 0.000 1.253 102 C CA 0.760 59.776 59.018 -0.002 0.000 1.713 102 C CB -1.069 26.719 27.740 0.080 0.000 2.049 102 C HN 0.578 nan 8.230 nan 0.000 0.477 103 I N 2.516 123.021 120.570 -0.109 0.000 2.252 103 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 103 I C 2.703 178.702 176.117 -0.197 0.000 1.102 103 I CA 2.198 63.404 61.300 -0.156 0.000 1.385 103 I CB -1.722 36.177 38.000 -0.169 0.000 1.064 103 I HN 0.452 nan 8.210 nan 0.000 0.414 104 S N 0.869 116.459 115.700 -0.183 0.000 2.399 104 S HA -0.228 4.241 4.470 -0.000 0.000 0.231 104 S C 1.801 176.270 174.600 -0.217 0.000 1.022 104 S CA 1.042 59.139 58.200 -0.173 0.000 0.983 104 S CB -0.569 62.550 63.200 -0.136 0.000 0.803 104 S HN 0.580 nan 8.310 nan 0.000 0.480 105 Q N 0.750 120.334 119.800 -0.359 0.000 2.212 105 Q HA 0.289 4.629 4.340 -0.000 0.000 0.199 105 Q C 2.516 178.278 176.000 -0.397 0.000 0.950 105 Q CA 0.984 56.478 55.803 -0.515 0.000 0.863 105 Q CB -0.296 27.787 28.738 -1.092 0.000 0.944 105 Q HN 0.736 nan 8.270 nan 0.000 0.465 106 A N 1.287 123.930 122.820 -0.294 0.000 1.861 106 A HA 0.113 4.432 4.320 -0.000 0.000 0.212 106 A C 2.341 179.928 177.584 0.005 0.000 1.199 106 A CA 1.060 53.090 52.037 -0.011 0.000 0.613 106 A CB -0.844 18.224 19.000 0.113 0.000 0.846 106 A HN 0.315 nan 8.150 nan 0.000 0.446 107 A N 0.667 123.437 122.820 -0.083 0.000 1.915 107 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 107 A C 0.205 177.874 177.584 0.143 0.000 1.198 107 A CA 2.329 54.319 52.037 -0.079 0.000 0.647 107 A CB -1.958 16.791 19.000 -0.418 0.000 0.825 107 A HN 0.444 nan 8.150 nan 0.000 0.456 108 P HA -0.112 nan 4.420 nan 0.000 0.218 108 P C 1.164 178.517 177.300 0.087 0.000 1.148 108 P CA 0.896 64.045 63.100 0.082 0.000 0.822 108 P CB -0.125 31.586 31.700 0.019 0.000 0.784 109 L N -2.304 118.967 121.223 0.081 0.000 2.492 109 L HA 0.058 4.398 4.340 -0.000 0.000 0.223 109 L C 0.404 177.329 176.870 0.093 0.000 1.132 109 L CA 0.821 55.709 54.840 0.079 0.000 0.850 109 L CB -0.208 41.901 42.059 0.083 0.000 0.966 109 L HN -0.161 nan 8.230 nan 0.000 0.454 110 S N -0.177 115.606 115.700 0.138 0.000 2.204 110 S HA 0.222 4.692 4.470 -0.000 0.000 0.147 110 S C -1.714 172.987 174.600 0.169 0.000 1.711 110 S CA -0.684 57.596 58.200 0.134 0.000 1.274 110 S CB 0.969 64.255 63.200 0.144 0.000 1.257 110 S HN 0.025 nan 8.310 nan 0.000 0.404 111 P HA -0.073 nan 4.420 nan 0.000 0.221 111 P C 0.323 177.372 177.300 -0.419 0.000 1.145 111 P CA 1.097 64.108 63.100 -0.148 0.000 0.795 111 P CB 0.135 31.789 31.700 -0.077 0.000 0.775 112 N N -0.578 117.991 118.700 -0.218 0.000 2.230 112 N HA 0.177 4.917 4.740 -0.000 0.000 0.202 112 N C 0.705 176.131 175.510 -0.141 0.000 1.119 112 N CA -0.061 52.862 53.050 -0.211 0.000 0.851 112 N CB 0.387 38.808 38.487 -0.110 0.000 0.990 112 N HN 0.124 nan 8.380 nan 0.000 0.497 113 A N 0.505 123.288 122.820 -0.062 0.000 2.332 113 A HA 0.471 4.791 4.320 -0.000 0.000 0.258 113 A C 0.236 177.902 177.584 0.137 0.000 1.087 113 A CA -0.248 51.835 52.037 0.078 0.000 0.802 113 A CB 0.744 19.849 19.000 0.174 0.000 1.042 113 A HN -0.016 nan 8.150 nan 0.000 0.489 114 V N 2.347 122.333 119.914 0.120 0.000 2.394 114 V HA 0.291 4.411 4.120 -0.000 0.000 0.282 114 V C -0.095 176.082 176.094 0.138 0.000 1.031 114 V CA -0.101 62.278 62.300 0.130 0.000 0.881 114 V CB 1.131 32.998 31.823 0.074 0.000 0.982 114 V HN 0.651 nan 8.190 nan 0.000 0.451 115 I N 6.118 126.776 120.570 0.147 0.000 2.336 115 I HA 0.449 4.618 4.170 -0.000 0.000 0.292 115 I C -0.400 175.740 176.117 0.039 0.000 0.991 115 I CA -0.251 61.092 61.300 0.071 0.000 1.227 115 I CB 1.381 39.382 38.000 0.001 0.000 1.366 115 I HN 0.404 nan 8.210 nan 0.000 0.466 116 I N 6.791 127.376 120.570 0.026 0.000 2.382 116 I HA 0.274 4.444 4.170 -0.000 0.000 0.285 116 I C -0.221 175.897 176.117 0.002 0.000 1.007 116 I CA -0.594 60.716 61.300 0.017 0.000 1.142 116 I CB 1.638 39.653 38.000 0.025 0.000 1.289 116 I HN 0.523 nan 8.210 nan 0.000 0.453 117 M N 6.927 126.516 119.600 -0.018 0.000 2.216 117 M HA 0.300 4.779 4.480 -0.000 0.000 0.356 117 M C -0.115 176.182 176.300 -0.004 0.000 1.205 117 M CA 0.360 55.644 55.300 -0.026 0.000 1.122 117 M CB 1.333 33.892 32.600 -0.069 0.000 1.571 117 M HN 0.421 nan 8.290 nan 0.000 0.464 118 V N 2.594 122.515 119.914 0.010 0.000 3.497 118 V HA 0.207 4.327 4.120 -0.000 0.000 0.272 118 V C 0.481 176.599 176.094 0.039 0.000 1.474 118 V CA -0.122 62.198 62.300 0.033 0.000 1.025 118 V CB -0.632 31.217 31.823 0.043 0.000 0.820 118 V HN 0.859 nan 8.190 nan 0.000 0.437 119 N N 1.871 120.585 118.700 0.024 0.000 2.374 119 N HA 0.065 4.805 4.740 -0.000 0.000 0.241 119 N C -0.382 175.147 175.510 0.032 0.000 1.262 119 N CA 0.437 53.502 53.050 0.026 0.000 0.880 119 N CB 0.291 38.786 38.487 0.013 0.000 1.105 119 N HN 0.461 nan 8.380 nan 0.000 0.438 120 N N 0.736 119.459 118.700 0.038 0.000 2.370 120 N HA 0.305 5.045 4.740 -0.000 0.000 0.303 120 N C -2.647 172.881 175.510 0.030 0.000 1.103 120 N CA -1.543 51.534 53.050 0.046 0.000 0.848 120 N CB 1.724 40.248 38.487 0.062 0.000 1.235 120 N HN 0.369 nan 8.380 nan 0.000 0.496 121 P HA -0.043 nan 4.420 nan 0.000 0.270 121 P C 0.944 178.257 177.300 0.021 0.000 1.242 121 P CA -0.202 62.918 63.100 0.032 0.000 0.768 121 P CB 0.899 32.614 31.700 0.024 0.000 0.820 122 L N 3.943 125.180 121.223 0.024 0.000 1.976 122 L HA -0.232 4.108 4.340 -0.000 0.000 0.223 122 L C 1.517 178.376 176.870 -0.018 0.000 1.081 122 L CA 2.378 57.216 54.840 -0.004 0.000 0.784 122 L CB -1.039 41.003 42.059 -0.029 0.000 0.896 122 L HN 0.357 nan 8.230 nan 0.000 0.438 123 D N -0.281 120.115 120.400 -0.007 0.000 2.123 123 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 123 D C 2.072 178.423 176.300 0.086 0.000 0.992 123 D CA 1.644 55.678 54.000 0.057 0.000 0.833 123 D CB 0.081 40.932 40.800 0.085 0.000 0.954 123 D HN 0.521 nan 8.370 nan 0.000 0.455 124 A N 1.069 123.921 122.820 0.054 0.000 1.898 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 124 A C 2.195 179.808 177.584 0.049 0.000 1.181 124 A CA 1.208 53.273 52.037 0.048 0.000 0.620 124 A CB -0.327 18.678 19.000 0.009 0.000 0.819 124 A HN 0.079 nan 8.150 nan 0.000 0.442 125 M N -0.153 119.451 119.600 0.006 0.000 2.229 125 M HA -0.081 4.398 4.480 -0.000 0.000 0.264 125 M C 2.084 178.335 176.300 -0.082 0.000 1.063 125 M CA 1.833 57.121 55.300 -0.020 0.000 1.114 125 M CB -1.906 30.681 32.600 -0.021 0.000 1.387 125 M HN 0.437 nan 8.290 nan 0.000 0.420 126 T N -0.425 114.035 114.554 -0.157 0.000 2.777 126 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 126 T C 1.709 176.067 174.700 -0.569 0.000 1.040 126 T CA 1.135 62.999 62.100 -0.394 0.000 1.141 126 T CB -0.499 68.052 68.868 -0.527 0.000 0.868 126 T HN 0.311 nan 8.240 nan 0.000 0.444 127 Y N 1.693 121.709 120.300 -0.472 0.000 2.181 127 Y HA -0.104 4.445 4.550 -0.000 0.000 0.288 127 Y C 2.138 177.992 175.900 -0.076 0.000 1.146 127 Y CA 0.863 58.887 58.100 -0.127 0.000 1.164 127 Y CB -0.569 37.993 38.460 0.170 0.000 0.982 127 Y HN 0.089 nan 8.280 nan 0.000 0.515 128 L N 0.594 121.926 121.223 0.182 0.000 2.017 128 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 128 L C 2.489 179.332 176.870 -0.045 0.000 1.073 128 L CA 2.239 57.138 54.840 0.100 0.000 0.745 128 L CB -1.409 40.685 42.059 0.057 0.000 0.894 128 L HN 0.246 nan 8.230 nan 0.000 0.432 129 A N -0.568 122.185 122.820 -0.111 0.000 1.940 129 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 129 A C 2.433 179.893 177.584 -0.205 0.000 1.176 129 A CA 1.943 53.881 52.037 -0.165 0.000 0.631 129 A CB -1.152 17.741 19.000 -0.178 0.000 0.814 129 A HN 0.607 nan 8.150 nan 0.000 0.446 130 A N -0.492 122.200 122.820 -0.213 0.000 1.898 130 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 130 A C 1.979 179.454 177.584 -0.181 0.000 1.181 130 A CA 1.987 53.913 52.037 -0.185 0.000 0.620 130 A CB -0.440 18.470 19.000 -0.150 0.000 0.819 130 A HN 0.554 nan 8.150 nan 0.000 0.442 131 E N -0.228 119.865 120.200 -0.179 0.000 2.072 131 E HA -0.107 4.242 4.350 -0.000 0.000 0.191 131 E C 1.813 178.359 176.600 -0.090 0.000 0.985 131 E CA 1.510 57.837 56.400 -0.122 0.000 0.801 131 E CB -0.239 29.435 29.700 -0.043 0.000 0.750 131 E HN 0.247 nan 8.360 nan 0.000 0.452 132 V N 0.671 120.525 119.914 -0.100 0.000 2.427 132 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 132 V C 2.392 178.398 176.094 -0.147 0.000 1.051 132 V CA 1.850 64.087 62.300 -0.105 0.000 1.048 132 V CB -0.624 31.133 31.823 -0.109 0.000 0.666 132 V HN 0.449 nan 8.190 nan 0.000 0.456 133 S N 0.030 115.590 115.700 -0.234 0.000 2.414 133 S HA 0.129 4.598 4.470 -0.000 0.000 0.227 133 S C 1.864 176.398 174.600 -0.111 0.000 1.022 133 S CA 0.992 58.971 58.200 -0.369 0.000 0.958 133 S CB 0.077 62.745 63.200 -0.886 0.000 0.797 133 S HN 1.181 nan 8.310 nan 0.000 0.493 134 G N 0.507 109.287 108.800 -0.034 0.000 2.162 134 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 134 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 134 G C -0.070 174.961 174.900 0.218 0.000 0.976 134 G CA 0.198 45.340 45.100 0.070 0.000 0.655 134 G HN 0.429 nan 8.290 nan 0.000 0.533 135 F N 1.216 121.132 119.950 -0.057 0.000 2.444 135 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 135 F C -1.183 174.582 175.800 -0.057 0.000 1.167 135 F CA -2.600 55.373 58.000 -0.046 0.000 1.262 135 F CB -0.156 38.823 39.000 -0.034 0.000 1.196 135 F HN -0.131 nan 8.300 nan 0.000 0.583 136 P HA 0.033 nan 4.420 nan 0.000 0.266 136 P C 0.544 177.875 177.300 0.052 0.000 1.195 136 P CA -0.118 63.000 63.100 0.030 0.000 0.768 136 P CB 0.598 32.296 31.700 -0.004 0.000 0.838 137 K N 2.693 123.085 120.400 -0.014 0.000 2.211 137 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 137 K C 1.512 178.172 176.600 0.100 0.000 1.047 137 K CA 1.437 57.719 56.287 -0.008 0.000 0.935 137 K CB -0.270 32.126 32.500 -0.175 0.000 0.728 137 K HN 0.633 nan 8.250 nan 0.000 0.452 138 E N 0.631 120.877 120.200 0.076 0.000 2.338 138 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 138 E C 1.151 177.809 176.600 0.097 0.000 1.007 138 E CA 0.778 57.229 56.400 0.084 0.000 0.849 138 E CB -0.116 29.615 29.700 0.051 0.000 0.774 138 E HN 0.241 nan 8.360 nan 0.000 0.506 139 R N 0.768 121.335 120.500 0.111 0.000 2.427 139 R HA 0.252 4.592 4.340 -0.000 0.000 0.262 139 R C -0.350 176.056 176.300 0.177 0.000 0.943 139 R CA -0.017 56.161 56.100 0.130 0.000 1.081 139 R CB 1.117 31.483 30.300 0.110 0.000 1.166 139 R HN -0.057 nan 8.270 nan 0.000 0.534 140 V N 3.340 123.357 119.914 0.172 0.000 2.380 140 V HA 0.409 4.528 4.120 -0.000 0.000 0.286 140 V C -0.133 176.056 176.094 0.158 0.000 1.015 140 V CA -0.798 61.572 62.300 0.118 0.000 0.834 140 V CB 1.435 33.292 31.823 0.057 0.000 1.009 140 V HN 0.142 nan 8.190 nan 0.000 0.428 141 I N 1.415 122.040 120.570 0.091 0.000 3.145 141 I HA 1.070 5.240 4.170 -0.000 0.000 0.313 141 I C 0.078 176.208 176.117 0.022 0.000 1.122 141 I CA -0.908 60.464 61.300 0.120 0.000 0.987 141 I CB 2.675 40.749 38.000 0.123 0.000 1.236 141 I HN 0.570 nan 8.210 nan 0.000 0.453 142 G N 1.600 110.420 108.800 0.033 0.000 2.482 142 G HA2 0.461 4.421 3.960 -0.000 0.000 0.317 142 G HA3 0.461 4.421 3.960 -0.000 0.000 0.317 142 G C -1.637 173.263 174.900 -0.000 0.000 1.241 142 G CA -0.413 44.682 45.100 -0.008 0.000 0.967 142 G HN 0.617 nan 8.290 nan 0.000 0.482 143 Q N 0.411 120.211 119.800 -0.000 0.000 2.278 143 Q HA 0.659 4.998 4.340 -0.000 0.000 0.257 143 Q C 0.056 176.057 176.000 0.003 0.000 0.928 143 Q CA 0.036 55.840 55.803 0.003 0.000 0.932 143 Q CB 1.509 30.258 28.738 0.019 0.000 1.221 143 Q HN 0.708 nan 8.270 nan 0.000 0.434 144 A N 3.172 125.973 122.820 -0.033 0.000 1.429 144 A HA 0.191 4.511 4.320 -0.000 0.000 0.212 144 A C 1.276 178.825 177.584 -0.059 0.000 1.863 144 A CA 0.691 52.675 52.037 -0.089 0.000 1.494 144 A CB -0.738 18.019 19.000 -0.405 0.000 1.413 144 A HN 0.687 nan 8.150 nan 0.000 0.338 145 G N 0.365 109.097 108.800 -0.114 0.000 2.422 145 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.218 145 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.218 145 G C 1.409 176.286 174.900 -0.038 0.000 1.146 145 G CA 1.766 46.813 45.100 -0.089 0.000 0.769 145 G HN 0.520 nan 8.290 nan 0.000 0.547 146 V N 0.773 120.669 119.914 -0.030 0.000 2.407 146 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 146 V C 2.658 178.738 176.094 -0.024 0.000 1.055 146 V CA 1.668 63.949 62.300 -0.031 0.000 1.049 146 V CB -0.446 31.353 31.823 -0.040 0.000 0.662 146 V HN 0.387 nan 8.190 nan 0.000 0.455 147 L N 0.395 121.623 121.223 0.008 0.000 2.027 147 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 147 L C 2.132 179.011 176.870 0.015 0.000 1.074 147 L CA 2.093 56.940 54.840 0.013 0.000 0.745 147 L CB -0.964 41.132 42.059 0.062 0.000 0.898 147 L HN 0.271 nan 8.230 nan 0.000 0.433 148 D N 0.117 120.556 120.400 0.066 0.000 2.117 148 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 148 D C 2.169 178.490 176.300 0.035 0.000 0.987 148 D CA 1.576 55.615 54.000 0.065 0.000 0.829 148 D CB -0.183 40.672 40.800 0.092 0.000 0.961 148 D HN 0.528 nan 8.370 nan 0.000 0.460 149 A N 1.198 124.026 122.820 0.013 0.000 1.933 149 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 149 A C 2.345 179.946 177.584 0.029 0.000 1.175 149 A CA 2.107 54.165 52.037 0.036 0.000 0.628 149 A CB -0.633 18.369 19.000 0.004 0.000 0.814 149 A HN 0.235 nan 8.150 nan 0.000 0.444 150 A N -0.149 122.647 122.820 -0.039 0.000 1.908 150 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 150 A C 2.272 179.739 177.584 -0.194 0.000 1.181 150 A CA 1.558 53.534 52.037 -0.101 0.000 0.627 150 A CB -0.469 18.464 19.000 -0.111 0.000 0.818 150 A HN 0.551 nan 8.150 nan 0.000 0.445 151 R N -2.269 118.100 120.500 -0.218 0.000 2.066 151 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 151 R C 2.192 178.060 176.300 -0.721 0.000 1.131 151 R CA 1.632 57.419 56.100 -0.522 0.000 0.955 151 R CB -0.608 29.509 30.300 -0.305 0.000 0.851 151 R HN 0.686 nan 8.270 nan 0.000 0.432 152 Y N 1.925 122.034 120.300 -0.318 0.000 2.128 152 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 152 Y C 2.220 178.039 175.900 -0.135 0.000 1.154 152 Y CA 1.643 59.679 58.100 -0.106 0.000 1.149 152 Y CB -0.113 38.343 38.460 -0.007 0.000 0.976 152 Y HN -0.120 nan 8.280 nan 0.000 0.505 153 R N -0.956 119.467 120.500 -0.129 0.000 2.120 153 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 153 R C 2.177 178.332 176.300 -0.243 0.000 1.123 153 R CA 1.787 57.776 56.100 -0.186 0.000 0.975 153 R CB -0.571 29.680 30.300 -0.082 0.000 0.866 153 R HN 0.300 nan 8.270 nan 0.000 0.446 154 T N 0.734 115.095 114.554 -0.323 0.000 2.737 154 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 154 T C 1.305 175.900 174.700 -0.175 0.000 1.038 154 T CA 1.232 63.157 62.100 -0.292 0.000 1.144 154 T CB -0.193 68.430 68.868 -0.407 0.000 0.866 154 T HN 0.060 nan 8.240 nan 0.000 0.434 155 F N 1.090 120.963 119.950 -0.128 0.000 2.171 155 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 155 F C 2.230 177.918 175.800 -0.188 0.000 1.090 155 F CA -0.302 57.617 58.000 -0.135 0.000 1.293 155 F CB -0.983 37.947 39.000 -0.118 0.000 1.013 155 F HN 0.114 nan 8.300 nan 0.000 0.486 156 I N 0.308 120.794 120.570 -0.140 0.000 2.163 156 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 156 I C 2.675 178.702 176.117 -0.150 0.000 1.081 156 I CA 1.456 62.627 61.300 -0.215 0.000 1.353 156 I CB -1.762 36.013 38.000 -0.374 0.000 1.054 156 I HN 0.080 nan 8.210 nan 0.000 0.407 157 A N 0.474 123.206 122.820 -0.148 0.000 1.883 157 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 157 A C 2.462 180.004 177.584 -0.070 0.000 1.186 157 A CA 2.145 54.109 52.037 -0.121 0.000 0.624 157 A CB -0.730 18.204 19.000 -0.110 0.000 0.822 157 A HN 0.431 nan 8.150 nan 0.000 0.444 158 M N -1.228 118.351 119.600 -0.034 0.000 2.117 158 M HA -0.191 4.289 4.480 -0.000 0.000 0.262 158 M C 2.110 178.409 176.300 -0.001 0.000 1.065 158 M CA 2.404 57.704 55.300 0.000 0.000 1.114 158 M CB -0.104 32.526 32.600 0.051 0.000 1.361 158 M HN 0.496 nan 8.290 nan 0.000 0.408 159 E N 0.277 120.474 120.200 -0.005 0.000 2.046 159 E HA -0.075 4.274 4.350 -0.000 0.000 0.190 159 E C 1.701 178.303 176.600 0.004 0.000 0.982 159 E CA 1.897 58.295 56.400 -0.003 0.000 0.800 159 E CB -0.268 29.427 29.700 -0.007 0.000 0.756 159 E HN 0.516 nan 8.360 nan 0.000 0.449 160 A N -0.334 122.475 122.820 -0.019 0.000 2.066 160 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 160 A C 1.728 179.322 177.584 0.016 0.000 1.157 160 A CA 1.148 53.190 52.037 0.008 0.000 0.670 160 A CB -0.804 18.124 19.000 -0.120 0.000 0.804 160 A HN 0.578 nan 8.150 nan 0.000 0.453 161 G N -0.942 107.849 108.800 -0.014 0.000 2.248 161 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.263 161 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.263 161 G C 0.135 175.027 174.900 -0.013 0.000 1.082 161 G CA 0.630 45.727 45.100 -0.004 0.000 0.863 161 G HN 1.767 nan 8.290 nan 0.000 0.495 162 V N -3.243 116.640 119.914 -0.052 0.000 3.126 162 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 162 V C 0.851 176.905 176.094 -0.067 0.000 1.138 162 V CA -0.343 61.919 62.300 -0.063 0.000 1.034 162 V CB 1.495 33.242 31.823 -0.126 0.000 1.075 162 V HN 1.275 nan 8.190 nan 0.000 0.442 163 S N 0.176 115.842 115.700 -0.057 0.000 2.560 163 S HA 0.144 4.614 4.470 -0.000 0.000 0.284 163 S C 1.106 175.664 174.600 -0.071 0.000 1.327 163 S CA 0.010 58.179 58.200 -0.052 0.000 1.055 163 S CB 1.038 64.216 63.200 -0.037 0.000 0.868 163 S HN 1.954 nan 8.310 nan 0.000 0.506 164 V N 2.549 122.423 119.914 -0.067 0.000 3.141 164 V HA 0.023 4.143 4.120 -0.000 0.000 0.265 164 V C 1.700 177.751 176.094 -0.071 0.000 1.126 164 V CA 1.574 63.826 62.300 -0.080 0.000 1.141 164 V CB -0.983 30.793 31.823 -0.080 0.000 0.743 164 V HN 0.898 nan 8.190 nan 0.000 0.492 165 E N 0.459 120.625 120.200 -0.057 0.000 2.358 165 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 165 E C 0.972 177.545 176.600 -0.045 0.000 1.010 165 E CA 0.962 57.334 56.400 -0.047 0.000 0.856 165 E CB -0.012 29.668 29.700 -0.034 0.000 0.795 165 E HN 0.670 nan 8.360 nan 0.000 0.504 166 D N 0.261 120.627 120.400 -0.057 0.000 2.369 166 D HA 0.049 4.688 4.640 -0.000 0.000 0.211 166 D C -0.208 176.045 176.300 -0.078 0.000 1.077 166 D CA 0.194 54.160 54.000 -0.058 0.000 0.842 166 D CB 0.938 41.703 40.800 -0.059 0.000 0.947 166 D HN -0.086 nan 8.370 nan 0.000 0.509 167 V N 1.990 121.853 119.914 -0.085 0.000 2.398 167 V HA 0.273 4.393 4.120 -0.000 0.000 0.286 167 V C 0.055 176.126 176.094 -0.039 0.000 1.026 167 V CA -0.554 61.693 62.300 -0.089 0.000 0.868 167 V CB 1.929 33.678 31.823 -0.125 0.000 0.982 167 V HN -0.103 nan 8.190 nan 0.000 0.443 168 Q N 2.640 122.438 119.800 -0.003 0.000 2.433 168 Q HA 0.918 5.258 4.340 -0.000 0.000 0.279 168 Q C -0.636 175.419 176.000 0.092 0.000 1.105 168 Q CA -0.663 55.159 55.803 0.032 0.000 0.815 168 Q CB 2.848 31.604 28.738 0.031 0.000 1.403 168 Q HN 0.926 nan 8.270 nan 0.000 0.435 169 A N 1.090 123.970 122.820 0.100 0.000 2.594 169 A HA 0.723 5.043 4.320 -0.000 0.000 0.296 169 A C -1.646 175.975 177.584 0.062 0.000 1.061 169 A CA -0.499 51.620 52.037 0.137 0.000 0.689 169 A CB 1.715 20.880 19.000 0.275 0.000 1.280 169 A HN 0.569 nan 8.150 nan 0.000 0.406 170 M N 1.628 121.259 119.600 0.051 0.000 2.535 170 M HA 0.874 5.354 4.480 -0.000 0.000 0.314 170 M C -1.622 174.651 176.300 -0.045 0.000 1.153 170 M CA -1.128 54.169 55.300 -0.006 0.000 0.924 170 M CB 1.395 33.980 32.600 -0.025 0.000 1.710 170 M HN 1.179 nan 8.290 nan 0.000 0.451 171 L N 1.457 122.629 121.223 -0.086 0.000 2.720 171 L HA 0.853 5.193 4.340 -0.000 0.000 0.261 171 L C -1.377 175.417 176.870 -0.128 0.000 1.046 171 L CA -0.803 53.972 54.840 -0.109 0.000 0.886 171 L CB 1.571 43.540 42.059 -0.150 0.000 1.493 171 L HN 0.811 nan 8.230 nan 0.000 0.407 172 M N -0.617 118.898 119.600 -0.141 0.000 2.791 172 M HA 0.851 5.330 4.480 -0.000 0.000 0.286 172 M C 0.510 176.637 176.300 -0.288 0.000 1.238 172 M CA -0.108 55.074 55.300 -0.198 0.000 0.762 172 M CB 2.074 34.581 32.600 -0.156 0.000 1.758 172 M HN 1.234 nan 8.290 nan 0.000 0.447 173 G N -0.061 108.377 108.800 -0.604 0.000 2.593 173 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.237 173 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.237 173 G C -0.260 174.255 174.900 -0.641 0.000 1.312 173 G CA -0.419 44.145 45.100 -0.893 0.000 0.896 173 G HN 1.164 nan 8.290 nan 0.000 0.574 174 G N -2.195 106.341 108.800 -0.440 0.000 2.890 174 G HA2 0.630 4.590 3.960 -0.000 0.000 0.189 174 G HA3 0.630 4.590 3.960 -0.000 0.000 0.189 174 G C -0.268 174.466 174.900 -0.277 0.000 1.342 174 G CA -0.064 44.808 45.100 -0.379 0.000 1.026 174 G HN 0.833 nan 8.290 nan 0.000 0.579 175 H N -0.659 118.370 119.070 -0.067 0.000 2.508 175 H HA 0.458 5.014 4.556 -0.000 0.000 0.358 175 H C 1.415 176.731 175.328 -0.019 0.000 1.212 175 H CA 0.324 56.350 56.048 -0.036 0.000 1.356 175 H CB 0.770 30.520 29.762 -0.020 0.000 1.525 175 H HN 0.952 nan 8.280 nan 0.000 0.578 176 G N 1.635 110.524 108.800 0.148 0.000 2.685 176 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.329 176 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.329 176 G C 1.003 175.935 174.900 0.054 0.000 1.271 176 G CA 0.905 46.053 45.100 0.080 0.000 1.003 176 G HN 0.682 nan 8.290 nan 0.000 0.549 177 D N 1.423 121.850 120.400 0.044 0.000 2.218 177 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 177 D C 2.273 178.592 176.300 0.032 0.000 0.976 177 D CA 1.451 55.471 54.000 0.035 0.000 0.853 177 D CB -0.140 40.679 40.800 0.032 0.000 0.939 177 D HN 0.753 nan 8.370 nan 0.000 0.481 178 E N -0.113 120.103 120.200 0.027 0.000 2.489 178 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 178 E C 0.935 177.517 176.600 -0.029 0.000 1.057 178 E CA -0.297 56.111 56.400 0.014 0.000 0.866 178 E CB 0.352 30.051 29.700 -0.001 0.000 0.916 178 E HN 0.251 nan 8.360 nan 0.000 0.500 179 M N 1.641 121.227 119.600 -0.023 0.000 2.243 179 M HA 0.099 4.579 4.480 -0.000 0.000 0.341 179 M C -0.753 175.528 176.300 -0.032 0.000 1.130 179 M CA 0.099 55.367 55.300 -0.052 0.000 1.162 179 M CB 0.858 33.451 32.600 -0.012 0.000 1.497 179 M HN -0.239 nan 8.290 nan 0.000 0.456 180 V N 7.441 127.321 119.914 -0.056 0.000 2.266 180 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 180 V C -2.099 173.965 176.094 -0.049 0.000 1.032 180 V CA -1.378 60.907 62.300 -0.024 0.000 0.806 180 V CB 0.624 32.448 31.823 0.002 0.000 1.052 180 V HN 0.748 nan 8.190 nan 0.000 0.449 181 P HA 0.299 nan 4.420 nan 0.000 0.271 181 P C -0.706 176.560 177.300 -0.056 0.000 1.218 181 P CA -0.131 62.910 63.100 -0.100 0.000 0.780 181 P CB 1.549 33.200 31.700 -0.081 0.000 0.901 182 L N 3.405 124.579 121.223 -0.083 0.000 2.475 182 L HA 0.239 4.579 4.340 -0.000 0.000 0.253 182 L C -1.844 175.026 176.870 0.001 0.000 1.483 182 L CA -1.524 53.346 54.840 0.050 0.000 0.869 182 L CB 1.695 43.911 42.059 0.261 0.000 1.086 182 L HN 0.119 nan 8.230 nan 0.000 0.514 183 P HA -0.174 nan 4.420 nan 0.000 0.217 183 P C 1.585 178.894 177.300 0.014 0.000 1.148 183 P CA 1.157 64.289 63.100 0.053 0.000 0.828 183 P CB 0.155 31.910 31.700 0.093 0.000 0.783 184 R N -1.038 119.393 120.500 -0.115 0.000 2.127 184 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 184 R C 0.460 176.505 176.300 -0.425 0.000 1.134 184 R CA 1.080 56.990 56.100 -0.316 0.000 0.975 184 R CB -0.456 29.531 30.300 -0.521 0.000 0.865 184 R HN 0.125 nan 8.270 nan 0.000 0.447 185 F N 0.684 120.650 119.950 0.027 0.000 2.899 185 F HA 0.248 4.775 4.527 -0.000 0.000 0.308 185 F C -0.318 175.506 175.800 0.040 0.000 1.221 185 F CA -0.431 57.585 58.000 0.026 0.000 1.265 185 F CB 0.655 39.659 39.000 0.007 0.000 1.253 185 F HN -0.100 nan 8.300 nan 0.000 0.534 186 S N -0.775 115.026 115.700 0.169 0.000 2.548 186 S HA 0.870 5.340 4.470 -0.000 0.000 0.276 186 S C -0.461 174.217 174.600 0.130 0.000 1.129 186 S CA -0.561 57.755 58.200 0.192 0.000 0.931 186 S CB 2.234 65.645 63.200 0.351 0.000 1.068 186 S HN 0.172 nan 8.310 nan 0.000 0.480 187 T N -0.522 114.087 114.554 0.092 0.000 2.864 187 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 187 T C -0.946 173.744 174.700 -0.015 0.000 1.166 187 T CA -0.911 61.222 62.100 0.055 0.000 1.007 187 T CB 1.045 69.956 68.868 0.072 0.000 1.219 187 T HN 0.691 nan 8.240 nan 0.000 0.506 188 I N 1.798 122.334 120.570 -0.056 0.000 2.420 188 I HA 0.376 4.546 4.170 -0.000 0.000 0.282 188 I C 0.208 176.307 176.117 -0.030 0.000 1.019 188 I CA -0.709 60.494 61.300 -0.162 0.000 1.130 188 I CB 1.557 39.225 38.000 -0.553 0.000 1.262 188 I HN 0.944 nan 8.210 nan 0.000 0.454 189 S N 4.722 120.413 115.700 -0.015 0.000 3.614 189 S HA -0.218 4.252 4.470 -0.000 0.000 0.360 189 S C 1.280 175.911 174.600 0.051 0.000 1.023 189 S CA 0.932 59.146 58.200 0.023 0.000 1.114 189 S CB -1.037 62.186 63.200 0.037 0.000 0.907 189 S HN 1.306 nan 8.310 nan 0.000 0.470 190 G N -0.592 108.238 108.800 0.050 0.000 2.205 190 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.261 190 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.261 190 G C 0.079 175.030 174.900 0.085 0.000 0.980 190 G CA 0.337 45.474 45.100 0.063 0.000 0.632 190 G HN 0.761 nan 8.290 nan 0.000 0.533 191 I N 2.283 122.927 120.570 0.124 0.000 2.342 191 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 191 I C -1.963 174.275 176.117 0.201 0.000 1.010 191 I CA -2.469 58.940 61.300 0.181 0.000 1.308 191 I CB 1.478 39.665 38.000 0.312 0.000 1.400 191 I HN -0.168 nan 8.210 nan 0.000 0.488 192 P HA -0.106 nan 4.420 nan 0.000 0.263 192 P C 1.064 178.494 177.300 0.216 0.000 1.175 192 P CA 0.015 63.193 63.100 0.129 0.000 0.761 192 P CB 0.475 32.220 31.700 0.074 0.000 0.794 193 V N 1.400 121.412 119.914 0.164 0.000 2.759 193 V HA -0.215 3.905 4.120 -0.000 0.000 0.256 193 V C 1.785 178.011 176.094 0.221 0.000 1.080 193 V CA 2.015 64.425 62.300 0.184 0.000 1.101 193 V CB -1.822 30.054 31.823 0.088 0.000 0.698 193 V HN 0.571 nan 8.190 nan 0.000 0.477 194 S N -0.000 115.787 115.700 0.145 0.000 2.442 194 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 194 S C 1.757 176.410 174.600 0.088 0.000 1.007 194 S CA 1.317 59.576 58.200 0.097 0.000 0.965 194 S CB -0.545 62.685 63.200 0.051 0.000 0.773 194 S HN 0.665 nan 8.310 nan 0.000 0.504 195 E N 0.440 120.706 120.200 0.110 0.000 2.285 195 E HA 0.099 4.449 4.350 -0.000 0.000 0.194 195 E C 1.022 177.534 176.600 -0.147 0.000 0.997 195 E CA 0.643 57.017 56.400 -0.043 0.000 0.845 195 E CB -0.193 29.428 29.700 -0.132 0.000 0.782 195 E HN 0.719 nan 8.360 nan 0.000 0.491 196 F N -0.402 119.547 119.950 -0.001 0.000 2.559 196 F HA 0.266 4.793 4.527 -0.000 0.000 0.286 196 F C 1.150 176.947 175.800 -0.006 0.000 1.108 196 F CA 0.129 58.126 58.000 -0.005 0.000 1.436 196 F CB 0.605 39.601 39.000 -0.008 0.000 1.130 196 F HN -0.210 nan 8.300 nan 0.000 0.584 197 I N 0.189 120.878 120.570 0.198 0.000 2.436 197 I HA 0.489 4.658 4.170 -0.000 0.000 0.289 197 I C -0.010 176.149 176.117 0.069 0.000 1.010 197 I CA -1.211 60.153 61.300 0.106 0.000 1.098 197 I CB 1.479 39.528 38.000 0.082 0.000 1.266 197 I HN -0.106 nan 8.210 nan 0.000 0.434 198 A N 7.601 130.448 122.820 0.045 0.000 2.448 198 A HA 0.324 4.644 4.320 -0.000 0.000 0.239 198 A C -1.658 175.945 177.584 0.032 0.000 1.080 198 A CA -0.805 51.251 52.037 0.031 0.000 0.779 198 A CB -0.245 18.767 19.000 0.019 0.000 1.026 198 A HN 0.590 nan 8.150 nan 0.000 0.499 199 P HA -0.191 nan 4.420 nan 0.000 0.216 199 P C 0.444 177.760 177.300 0.027 0.000 1.157 199 P CA 1.823 64.940 63.100 0.027 0.000 0.880 199 P CB 0.104 31.815 31.700 0.019 0.000 0.791 200 D N -1.592 118.819 120.400 0.019 0.000 2.117 200 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 200 D C 2.071 178.380 176.300 0.015 0.000 0.982 200 D CA 1.002 55.011 54.000 0.015 0.000 0.828 200 D CB -0.544 40.261 40.800 0.008 0.000 0.967 200 D HN -0.027 nan 8.370 nan 0.000 0.464 201 R N 0.612 121.121 120.500 0.015 0.000 2.092 201 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 201 R C 2.021 178.334 176.300 0.022 0.000 1.119 201 R CA 0.647 56.754 56.100 0.011 0.000 0.970 201 R CB -0.923 29.384 30.300 0.012 0.000 0.864 201 R HN 0.155 nan 8.270 nan 0.000 0.440 202 L N 0.253 121.500 121.223 0.041 0.000 2.083 202 L HA 0.041 4.381 4.340 -0.000 0.000 0.209 202 L C 2.051 178.972 176.870 0.085 0.000 1.083 202 L CA 2.163 57.046 54.840 0.071 0.000 0.752 202 L CB -0.974 41.136 42.059 0.084 0.000 0.899 202 L HN 0.263 nan 8.230 nan 0.000 0.433 203 A N -1.236 121.619 122.820 0.058 0.000 1.933 203 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 203 A C 2.169 179.778 177.584 0.042 0.000 1.175 203 A CA 1.787 53.855 52.037 0.052 0.000 0.628 203 A CB -0.510 18.510 19.000 0.032 0.000 0.814 203 A HN 0.662 nan 8.150 nan 0.000 0.444 204 Q N -0.668 119.144 119.800 0.020 0.000 2.119 204 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 204 Q C 1.958 177.947 176.000 -0.019 0.000 0.972 204 Q CA 1.276 57.073 55.803 -0.009 0.000 0.847 204 Q CB -0.252 28.467 28.738 -0.031 0.000 0.903 204 Q HN 0.737 nan 8.270 nan 0.000 0.433 205 I N -0.104 120.475 120.570 0.014 0.000 2.315 205 I HA -0.227 3.942 4.170 -0.000 0.000 0.248 205 I C 2.129 178.357 176.117 0.184 0.000 1.117 205 I CA 0.693 62.019 61.300 0.043 0.000 1.404 205 I CB -0.116 37.925 38.000 0.067 0.000 1.071 205 I HN 0.035 nan 8.210 nan 0.000 0.419 206 V N 0.772 120.810 119.914 0.207 0.000 2.343 206 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 206 V C 2.484 178.657 176.094 0.132 0.000 1.051 206 V CA 2.119 64.547 62.300 0.214 0.000 1.036 206 V CB -0.564 31.343 31.823 0.140 0.000 0.654 206 V HN 0.489 nan 8.190 nan 0.000 0.451 207 E N 0.252 120.496 120.200 0.074 0.000 2.077 207 E HA -0.274 4.075 4.350 -0.000 0.000 0.193 207 E C 2.445 179.063 176.600 0.031 0.000 0.989 207 E CA 1.360 57.784 56.400 0.041 0.000 0.800 207 E CB -0.133 29.574 29.700 0.013 0.000 0.746 207 E HN 0.463 nan 8.360 nan 0.000 0.452 208 R N -0.236 120.256 120.500 -0.014 0.000 2.148 208 R HA -0.091 4.249 4.340 -0.000 0.000 0.227 208 R C 1.982 178.350 176.300 0.114 0.000 1.103 208 R CA 1.730 57.777 56.100 -0.089 0.000 0.983 208 R CB -0.104 29.940 30.300 -0.427 0.000 0.874 208 R HN 0.162 nan 8.270 nan 0.000 0.451 209 T N 0.303 115.015 114.554 0.262 0.000 2.777 209 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 209 T C 1.712 176.529 174.700 0.196 0.000 1.040 209 T CA 1.122 63.441 62.100 0.365 0.000 1.141 209 T CB -0.113 68.979 68.868 0.373 0.000 0.868 209 T HN 0.341 nan 8.240 nan 0.000 0.444 210 R N 1.088 121.666 120.500 0.130 0.000 2.105 210 R HA -0.003 4.337 4.340 -0.000 0.000 0.239 210 R C 1.915 178.259 176.300 0.073 0.000 1.135 210 R CA 1.124 57.276 56.100 0.086 0.000 0.967 210 R CB -0.088 30.248 30.300 0.060 0.000 0.861 210 R HN 0.330 nan 8.270 nan 0.000 0.442 211 K N -0.370 120.070 120.400 0.066 0.000 2.387 211 K HA 0.115 4.435 4.320 -0.000 0.000 0.198 211 K C 1.652 178.284 176.600 0.054 0.000 1.022 211 K CA 0.167 56.480 56.287 0.043 0.000 1.128 211 K CB 0.825 33.337 32.500 0.020 0.000 0.853 211 K HN 0.207 nan 8.250 nan 0.000 0.523 212 G N 1.601 110.463 108.800 0.104 0.000 2.513 212 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 212 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 212 G C 1.445 176.379 174.900 0.056 0.000 1.160 212 G CA 1.276 46.458 45.100 0.138 0.000 0.767 212 G HN 0.424 nan 8.290 nan 0.000 0.571 213 G N 0.723 109.520 108.800 -0.006 0.000 2.421 213 G HA2 0.056 4.015 3.960 -0.000 0.000 0.216 213 G HA3 0.056 4.015 3.960 -0.000 0.000 0.216 213 G C 1.832 176.718 174.900 -0.023 0.000 1.171 213 G CA 1.370 46.440 45.100 -0.050 0.000 0.775 213 G HN 0.658 nan 8.290 nan 0.000 0.543 214 G N 0.370 109.163 108.800 -0.012 0.000 2.450 214 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.220 214 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.220 214 G C 1.526 176.426 174.900 -0.000 0.000 1.130 214 G CA 1.222 46.318 45.100 -0.005 0.000 0.760 214 G HN 0.565 nan 8.290 nan 0.000 0.557 215 E N 0.036 120.242 120.200 0.010 0.000 2.110 215 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 215 E C 2.367 178.973 176.600 0.010 0.000 0.988 215 E CA 0.734 57.141 56.400 0.012 0.000 0.804 215 E CB -0.078 29.638 29.700 0.027 0.000 0.745 215 E HN 0.356 nan 8.360 nan 0.000 0.458 216 I N 0.814 121.389 120.570 0.009 0.000 2.286 216 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 216 I C 2.499 178.609 176.117 -0.011 0.000 1.104 216 I CA 0.664 61.963 61.300 -0.002 0.000 1.397 216 I CB -1.105 36.887 38.000 -0.013 0.000 1.072 216 I HN 0.102 nan 8.210 nan 0.000 0.417 217 V N 1.855 121.760 119.914 -0.014 0.000 2.332 217 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 217 V C 2.259 178.347 176.094 -0.010 0.000 1.055 217 V CA 1.779 64.070 62.300 -0.015 0.000 1.038 217 V CB -0.889 30.925 31.823 -0.015 0.000 0.651 217 V HN 0.430 nan 8.190 nan 0.000 0.450 218 N N 0.015 118.712 118.700 -0.006 0.000 2.289 218 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 218 N C 1.706 177.214 175.510 -0.003 0.000 1.016 218 N CA 1.257 54.304 53.050 -0.004 0.000 0.872 218 N CB -0.250 38.235 38.487 -0.004 0.000 0.973 218 N HN 0.428 nan 8.380 nan 0.000 0.433 219 L N 0.205 121.426 121.223 -0.003 0.000 2.084 219 L HA 0.042 4.382 4.340 -0.000 0.000 0.202 219 L C 2.178 179.048 176.870 -0.001 0.000 1.074 219 L CA 0.534 55.373 54.840 -0.001 0.000 0.757 219 L CB -0.395 41.665 42.059 0.002 0.000 0.918 219 L HN 0.035 nan 8.230 nan 0.000 0.444 220 L N -0.879 120.340 121.223 -0.006 0.000 2.141 220 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 220 L C 1.684 178.549 176.870 -0.009 0.000 1.094 220 L CA 0.635 55.470 54.840 -0.009 0.000 0.763 220 L CB -0.226 41.818 42.059 -0.025 0.000 0.908 220 L HN 0.309 nan 8.230 nan 0.000 0.437 221 K N -1.476 118.919 120.400 -0.009 0.000 7.487 221 K HA -0.273 4.047 4.320 -0.000 0.000 0.481 221 K C 1.568 178.163 176.600 -0.008 0.000 0.360 221 K CA 2.469 58.753 56.287 -0.005 0.000 1.960 221 K CB -1.847 30.654 32.500 0.000 0.000 0.652 221 K HN 0.475 nan 8.250 nan 0.000 0.846 222 T N -1.076 113.471 114.554 -0.011 0.000 3.022 222 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 222 T C 0.885 175.566 174.700 -0.032 0.000 1.060 222 T CA 0.738 62.832 62.100 -0.011 0.000 1.013 222 T CB 0.757 69.626 68.868 0.002 0.000 0.982 222 T HN 0.473 nan 8.240 nan 0.000 0.508 223 G N 0.305 109.068 108.800 -0.062 0.000 2.685 223 G HA2 0.596 4.556 3.960 -0.000 0.000 0.298 223 G HA3 0.596 4.556 3.960 -0.000 0.000 0.298 223 G C -1.265 173.586 174.900 -0.082 0.000 1.277 223 G CA -0.645 44.382 45.100 -0.122 0.000 0.986 223 G HN 0.248 nan 8.290 nan 0.000 0.487 224 S N -1.501 114.148 115.700 -0.085 0.000 2.689 224 S HA 0.736 5.205 4.470 -0.000 0.000 0.306 224 S C 0.512 175.119 174.600 0.011 0.000 1.104 224 S CA 0.023 58.204 58.200 -0.031 0.000 0.973 224 S CB 1.195 64.387 63.200 -0.012 0.000 1.121 224 S HN 1.326 nan 8.310 nan 0.000 0.523 225 A N 0.921 123.740 122.820 -0.002 0.000 2.483 225 A HA 0.476 4.795 4.320 -0.000 0.000 0.238 225 A C -0.108 177.523 177.584 0.078 0.000 1.070 225 A CA 0.455 52.475 52.037 -0.028 0.000 0.770 225 A CB -0.369 18.606 19.000 -0.042 0.000 1.008 225 A HN 1.231 nan 8.150 nan 0.000 0.497 226 Y N -2.013 118.233 120.300 -0.090 0.000 2.476 226 Y HA 0.216 4.766 4.550 -0.000 0.000 0.281 226 Y C 1.310 177.204 175.900 -0.010 0.000 1.126 226 Y CA -0.154 57.900 58.100 -0.077 0.000 1.084 226 Y CB -0.348 38.043 38.460 -0.114 0.000 1.339 226 Y HN 0.432 nan 8.280 nan 0.000 0.556 227 Y N 1.990 122.228 120.300 -0.104 0.000 2.114 227 Y HA -0.068 4.481 4.550 -0.000 0.000 0.284 227 Y C 2.862 178.883 175.900 0.202 0.000 1.143 227 Y CA 2.136 60.314 58.100 0.129 0.000 1.135 227 Y CB -0.922 37.524 38.460 -0.023 0.000 0.980 227 Y HN 0.318 nan 8.280 nan 0.000 0.499 228 A N -0.112 122.822 122.820 0.191 0.000 1.873 228 A HA -0.081 4.239 4.320 -0.000 0.000 0.215 228 A C -0.065 177.531 177.584 0.020 0.000 1.186 228 A CA 1.462 53.530 52.037 0.051 0.000 0.616 228 A CB -1.837 17.160 19.000 -0.006 0.000 0.823 228 A HN 0.287 nan 8.150 nan 0.000 0.442 229 P HA -0.143 nan 4.420 nan 0.000 0.215 229 P C 1.736 179.077 177.300 0.068 0.000 1.153 229 P CA 2.025 65.156 63.100 0.051 0.000 0.853 229 P CB -0.090 31.651 31.700 0.068 0.000 0.788 230 A N -0.163 122.748 122.820 0.152 0.000 1.898 230 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 230 A C 2.309 179.919 177.584 0.043 0.000 1.181 230 A CA 1.990 54.156 52.037 0.214 0.000 0.620 230 A CB -1.586 17.675 19.000 0.435 0.000 0.819 230 A HN 0.186 nan 8.150 nan 0.000 0.442 231 A N -0.063 122.624 122.820 -0.222 0.000 1.902 231 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 231 A C 2.502 179.857 177.584 -0.382 0.000 1.181 231 A CA 2.058 53.625 52.037 -0.783 0.000 0.623 231 A CB -1.008 17.422 19.000 -0.949 0.000 0.818 231 A HN 1.040 nan 8.150 nan 0.000 0.443 232 A N -0.959 121.740 122.820 -0.203 0.000 1.902 232 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 232 A C 2.307 179.844 177.584 -0.079 0.000 1.181 232 A CA 2.331 54.295 52.037 -0.122 0.000 0.623 232 A CB -1.243 17.721 19.000 -0.061 0.000 0.818 232 A HN 0.436 nan 8.150 nan 0.000 0.443 233 T N 0.202 114.730 114.554 -0.043 0.000 2.777 233 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 233 T C 2.224 176.915 174.700 -0.015 0.000 1.040 233 T CA 1.440 63.536 62.100 -0.007 0.000 1.141 233 T CB -0.417 68.470 68.868 0.032 0.000 0.868 233 T HN 0.585 nan 8.240 nan 0.000 0.444 234 A N 1.240 124.041 122.820 -0.032 0.000 1.933 234 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 234 A C 2.263 179.817 177.584 -0.051 0.000 1.175 234 A CA 1.781 53.808 52.037 -0.018 0.000 0.628 234 A CB -0.718 18.284 19.000 0.004 0.000 0.814 234 A HN 0.556 nan 8.150 nan 0.000 0.444 235 Q N -1.002 118.738 119.800 -0.101 0.000 2.124 235 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 235 Q C 2.041 178.012 176.000 -0.048 0.000 0.977 235 Q CA 1.655 57.405 55.803 -0.088 0.000 0.850 235 Q CB -0.172 28.495 28.738 -0.119 0.000 0.901 235 Q HN 0.718 nan 8.270 nan 0.000 0.429 236 M N -0.755 118.823 119.600 -0.037 0.000 2.132 236 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 236 M C 2.121 178.418 176.300 -0.004 0.000 1.065 236 M CA 0.940 56.230 55.300 -0.016 0.000 1.122 236 M CB 0.054 32.650 32.600 -0.007 0.000 1.365 236 M HN 0.089 nan 8.290 nan 0.000 0.411 237 V N 0.501 120.414 119.914 -0.001 0.000 2.332 237 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 237 V C 2.251 178.347 176.094 0.004 0.000 1.055 237 V CA 2.174 64.479 62.300 0.008 0.000 1.038 237 V CB -0.798 31.034 31.823 0.014 0.000 0.651 237 V HN 0.544 nan 8.190 nan 0.000 0.450 238 E N 0.235 120.432 120.200 -0.004 0.000 2.077 238 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 238 E C 2.263 178.860 176.600 -0.004 0.000 0.989 238 E CA 1.301 57.698 56.400 -0.005 0.000 0.800 238 E CB -0.204 29.488 29.700 -0.013 0.000 0.746 238 E HN 0.556 nan 8.360 nan 0.000 0.452 239 A N 0.643 123.458 122.820 -0.008 0.000 1.917 239 A HA -0.174 4.145 4.320 -0.000 0.000 0.219 239 A C 2.399 179.984 177.584 0.002 0.000 1.182 239 A CA 1.712 53.747 52.037 -0.005 0.000 0.633 239 A CB -0.727 18.269 19.000 -0.006 0.000 0.819 239 A HN 0.237 nan 8.150 nan 0.000 0.448 240 V N 0.024 119.941 119.914 0.006 0.000 2.283 240 V HA -0.219 3.901 4.120 -0.000 0.000 0.243 240 V C 2.544 178.643 176.094 0.008 0.000 1.039 240 V CA 1.860 64.166 62.300 0.010 0.000 1.016 240 V CB -0.770 31.063 31.823 0.017 0.000 0.650 240 V HN 0.575 nan 8.190 nan 0.000 0.449 241 L N -0.480 120.747 121.223 0.008 0.000 2.131 241 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 241 L C 2.153 179.026 176.870 0.004 0.000 1.092 241 L CA 1.628 56.472 54.840 0.006 0.000 0.759 241 L CB -0.482 41.581 42.059 0.006 0.000 0.903 241 L HN 0.313 nan 8.230 nan 0.000 0.435 242 K N -0.880 119.522 120.400 0.003 0.000 2.358 242 K HA 0.025 4.345 4.320 -0.000 0.000 0.200 242 K C -0.103 176.498 176.600 0.002 0.000 1.030 242 K CA -0.070 56.218 56.287 0.003 0.000 1.097 242 K CB 0.373 32.875 32.500 0.002 0.000 0.862 242 K HN -0.025 nan 8.250 nan 0.000 0.534 243 D N 1.990 122.392 120.400 0.002 0.000 2.697 243 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 243 D C 0.187 176.487 176.300 0.001 0.000 1.167 243 D CA 0.792 54.793 54.000 0.002 0.000 0.656 243 D CB -0.691 40.110 40.800 0.002 0.000 1.025 243 D HN 0.200 nan 8.370 nan 0.000 0.419 244 K N 0.448 120.847 120.400 -0.000 0.000 2.366 244 K HA -0.003 4.317 4.320 -0.000 0.000 0.198 244 K C 0.723 177.322 176.600 -0.002 0.000 1.044 244 K CA 0.565 56.851 56.287 -0.002 0.000 0.973 244 K CB 0.102 32.600 32.500 -0.005 0.000 0.767 244 K HN 0.289 nan 8.250 nan 0.000 0.475 245 K N 1.594 121.994 120.400 -0.000 0.000 3.244 245 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 245 K C -0.883 175.716 176.600 -0.002 0.000 1.016 245 K CA 0.226 56.514 56.287 0.000 0.000 0.754 245 K CB -0.692 31.808 32.500 0.001 0.000 1.326 245 K HN 0.079 nan 8.250 nan 0.000 0.465 246 R N 0.136 120.634 120.500 -0.004 0.000 2.594 246 R HA 0.218 4.558 4.340 -0.000 0.000 0.272 246 R C 0.257 176.554 176.300 -0.006 0.000 1.074 246 R CA -0.456 55.639 56.100 -0.008 0.000 1.105 246 R CB 0.685 30.977 30.300 -0.013 0.000 1.008 246 R HN 0.046 nan 8.270 nan 0.000 0.472 247 V N 5.491 125.400 119.914 -0.008 0.000 2.318 247 V HA 0.384 4.504 4.120 -0.000 0.000 0.271 247 V C 0.295 176.381 176.094 -0.013 0.000 1.030 247 V CA -0.224 62.071 62.300 -0.008 0.000 0.844 247 V CB 0.449 32.268 31.823 -0.007 0.000 1.015 247 V HN 0.691 nan 8.190 nan 0.000 0.460 248 M N 5.207 124.799 119.600 -0.015 0.000 2.622 248 M HA 0.724 5.203 4.480 -0.000 0.000 0.276 248 M C -3.187 173.097 176.300 -0.026 0.000 1.265 248 M CA -1.995 53.292 55.300 -0.022 0.000 0.850 248 M CB 2.882 35.469 32.600 -0.023 0.000 1.720 248 M HN 0.152 nan 8.290 nan 0.000 0.465 249 P HA 0.378 nan 4.420 nan 0.000 0.293 249 P C -1.131 176.139 177.300 -0.050 0.000 1.300 249 P CA -0.294 62.772 63.100 -0.056 0.000 0.792 249 P CB 1.378 33.028 31.700 -0.083 0.000 0.925 250 V N 0.264 120.158 119.914 -0.033 0.000 3.159 250 V HA 0.870 4.990 4.120 -0.000 0.000 0.308 250 V C -0.644 175.454 176.094 0.008 0.000 1.190 250 V CA -1.600 60.692 62.300 -0.013 0.000 1.037 250 V CB 1.660 33.496 31.823 0.022 0.000 1.060 250 V HN 0.540 nan 8.190 nan 0.000 0.437 251 A N 1.809 124.652 122.820 0.039 0.000 2.395 251 A HA 0.877 5.197 4.320 -0.000 0.000 0.286 251 A C 0.376 178.150 177.584 0.318 0.000 1.193 251 A CA 0.381 52.498 52.037 0.134 0.000 0.852 251 A CB -0.540 18.529 19.000 0.115 0.000 1.118 251 A HN 2.285 nan 8.150 nan 0.000 0.524 252 A N 2.315 125.291 122.820 0.260 0.000 2.430 252 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 252 A C -1.035 176.411 177.584 -0.230 0.000 1.124 252 A CA -0.569 51.558 52.037 0.151 0.000 0.766 252 A CB 0.704 19.758 19.000 0.090 0.000 1.328 252 A HN 0.953 nan 8.150 nan 0.000 0.424 253 Y N 1.426 121.307 120.300 -0.698 0.000 2.393 253 Y HA 0.514 5.063 4.550 -0.000 0.000 0.338 253 Y C -0.446 175.279 175.900 -0.292 0.000 1.029 253 Y CA -0.240 57.372 58.100 -0.814 0.000 1.239 253 Y CB 0.293 38.301 38.460 -0.753 0.000 1.170 253 Y HN 0.491 nan 8.280 nan 0.000 0.515 254 L N 5.683 126.548 121.223 -0.596 0.000 2.325 254 L HA 0.398 4.738 4.340 -0.000 0.000 0.279 254 L C 0.457 177.026 176.870 -0.501 0.000 1.054 254 L CA -0.525 54.089 54.840 -0.376 0.000 0.804 254 L CB 1.517 43.463 42.059 -0.189 0.000 1.200 254 L HN 0.719 nan 8.230 nan 0.000 0.436 255 T N -2.237 112.158 114.554 -0.264 0.000 3.448 255 T HA 0.486 4.836 4.350 -0.000 0.000 0.271 255 T C 0.727 175.355 174.700 -0.120 0.000 1.002 255 T CA 0.120 62.107 62.100 -0.188 0.000 0.995 255 T CB 0.672 69.489 68.868 -0.086 0.000 1.153 255 T HN 0.973 nan 8.240 nan 0.000 0.510 256 G N 0.958 109.683 108.800 -0.125 0.000 2.545 256 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.195 256 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.195 256 G C -0.080 174.756 174.900 -0.106 0.000 1.009 256 G CA -0.800 44.241 45.100 -0.099 0.000 0.703 256 G HN 0.577 nan 8.290 nan 0.000 0.479 257 Q N -0.308 119.423 119.800 -0.114 0.000 2.315 257 Q HA 0.483 4.823 4.340 -0.000 0.000 0.289 257 Q C 0.607 176.555 176.000 -0.087 0.000 1.044 257 Q CA 0.501 56.193 55.803 -0.185 0.000 0.920 257 Q CB -0.123 28.533 28.738 -0.137 0.000 1.214 257 Q HN 0.612 nan 8.270 nan 0.000 0.392 258 Y N -0.038 120.213 120.300 -0.081 0.000 4.753 258 Y HA -0.298 4.252 4.550 -0.000 0.000 0.232 258 Y C 1.241 177.073 175.900 -0.113 0.000 1.029 258 Y CA 1.311 59.356 58.100 -0.092 0.000 1.996 258 Y CB -1.871 36.525 38.460 -0.107 0.000 1.602 258 Y HN 0.983 nan 8.280 nan 0.000 0.621 259 G N -0.412 108.370 108.800 -0.030 0.000 2.143 259 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 259 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 259 G C -0.146 174.713 174.900 -0.068 0.000 0.991 259 G CA 0.181 45.252 45.100 -0.048 0.000 0.689 259 G HN 0.480 nan 8.290 nan 0.000 0.522 260 L N 0.195 121.371 121.223 -0.079 0.000 2.329 260 L HA 0.610 4.949 4.340 -0.000 0.000 0.279 260 L C -0.170 176.620 176.870 -0.133 0.000 1.014 260 L CA -1.081 53.685 54.840 -0.123 0.000 0.814 260 L CB 1.699 43.645 42.059 -0.188 0.000 1.257 260 L HN 0.038 nan 8.230 nan 0.000 0.424 261 N N 1.641 120.263 118.700 -0.129 0.000 2.229 261 N HA 0.213 4.952 4.740 -0.000 0.000 0.298 261 N C -1.259 174.168 175.510 -0.139 0.000 1.114 261 N CA -0.532 52.428 53.050 -0.149 0.000 0.776 261 N CB 2.341 40.775 38.487 -0.088 0.000 1.501 261 N HN 0.597 nan 8.380 nan 0.000 0.474 262 D N 1.255 121.522 120.400 -0.221 0.000 2.904 262 D HA -0.203 4.437 4.640 -0.000 0.000 0.231 262 D C -0.350 176.020 176.300 0.118 0.000 1.185 262 D CA 1.025 55.005 54.000 -0.033 0.000 0.783 262 D CB -0.569 40.319 40.800 0.147 0.000 0.961 262 D HN 0.480 nan 8.370 nan 0.000 0.409 263 I N -0.530 120.010 120.570 -0.050 0.000 2.793 263 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 263 I C -1.644 174.558 176.117 0.141 0.000 1.610 263 I CA -0.890 60.535 61.300 0.208 0.000 0.986 263 I CB 1.705 39.752 38.000 0.079 0.000 1.402 263 I HN -0.141 nan 8.210 nan 0.000 0.500 264 Y N 5.698 126.214 120.300 0.359 0.000 2.328 264 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 264 Y C -0.797 175.270 175.900 0.277 0.000 1.008 264 Y CA 0.052 58.332 58.100 0.300 0.000 1.129 264 Y CB 1.512 40.153 38.460 0.302 0.000 1.185 264 Y HN 0.396 nan 8.280 nan 0.000 0.476 265 F N 1.216 121.240 119.950 0.123 0.000 2.619 265 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 265 F C 0.059 175.867 175.800 0.012 0.000 1.097 265 F CA -1.174 56.851 58.000 0.042 0.000 0.953 265 F CB 1.680 40.667 39.000 -0.022 0.000 1.287 265 F HN 0.495 nan 8.300 nan 0.000 0.446 266 G N 3.713 112.157 108.800 -0.594 0.000 2.346 266 G HA2 0.501 4.460 3.960 -0.000 0.000 0.275 266 G HA3 0.501 4.460 3.960 -0.000 0.000 0.275 266 G C -1.063 173.702 174.900 -0.224 0.000 1.190 266 G CA 0.242 45.114 45.100 -0.381 0.000 1.015 266 G HN 1.031 nan 8.290 nan 0.000 0.441 267 V N 0.405 120.282 119.914 -0.062 0.000 3.130 267 V HA 0.830 4.949 4.120 -0.000 0.000 0.310 267 V C -2.651 173.438 176.094 -0.009 0.000 1.158 267 V CA -2.924 59.363 62.300 -0.021 0.000 1.029 267 V CB 2.530 34.420 31.823 0.111 0.000 1.057 267 V HN 0.506 nan 8.190 nan 0.000 0.436 268 P HA 0.433 nan 4.420 nan 0.000 0.281 268 P C -0.590 176.724 177.300 0.023 0.000 1.252 268 P CA 0.047 63.142 63.100 -0.007 0.000 0.778 268 P CB 1.494 33.174 31.700 -0.034 0.000 0.895 269 V N 1.667 121.588 119.914 0.012 0.000 3.160 269 V HA 0.583 4.703 4.120 -0.000 0.000 0.310 269 V C -0.562 175.537 176.094 0.009 0.000 1.181 269 V CA -1.300 61.012 62.300 0.019 0.000 1.047 269 V CB 2.194 34.035 31.823 0.030 0.000 1.068 269 V HN 0.279 nan 8.190 nan 0.000 0.441 270 I N 2.587 123.163 120.570 0.010 0.000 2.307 270 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 270 I C -0.845 175.278 176.117 0.011 0.000 1.021 270 I CA -0.468 60.836 61.300 0.006 0.000 1.224 270 I CB 1.482 39.484 38.000 0.004 0.000 1.376 270 I HN 0.522 nan 8.210 nan 0.000 0.470 271 L N 7.408 128.637 121.223 0.009 0.000 2.272 271 L HA 0.796 5.136 4.340 -0.000 0.000 0.289 271 L C 0.125 177.001 176.870 0.009 0.000 1.032 271 L CA 0.428 55.276 54.840 0.013 0.000 0.810 271 L CB 1.078 43.144 42.059 0.012 0.000 1.205 271 L HN 0.627 nan 8.230 nan 0.000 0.422 272 G N 2.399 111.206 108.800 0.012 0.000 3.058 272 G HA2 0.531 4.490 3.960 -0.000 0.000 0.282 272 G HA3 0.531 4.490 3.960 -0.000 0.000 0.282 272 G C 0.203 175.109 174.900 0.010 0.000 1.248 272 G CA -0.063 45.042 45.100 0.008 0.000 0.822 272 G HN 0.750 nan 8.290 nan 0.000 0.579 273 A N -0.881 121.942 122.820 0.006 0.000 2.019 273 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 273 A C 2.230 179.817 177.584 0.004 0.000 1.164 273 A CA 2.323 54.363 52.037 0.005 0.000 0.644 273 A CB -0.703 18.297 19.000 0.001 0.000 0.805 273 A HN 1.384 nan 8.150 nan 0.000 0.449 274 G N -1.912 106.891 108.800 0.005 0.000 3.088 274 G HA2 0.431 4.391 3.960 -0.000 0.000 0.212 274 G HA3 0.431 4.391 3.960 -0.000 0.000 0.212 274 G C 1.041 175.951 174.900 0.016 0.000 1.173 274 G CA 0.646 45.748 45.100 0.004 0.000 0.779 274 G HN 1.508 nan 8.290 nan 0.000 0.540 275 G N -0.531 108.283 108.800 0.023 0.000 2.520 275 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.248 275 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.248 275 G C 0.037 174.960 174.900 0.038 0.000 1.161 275 G CA -0.139 44.984 45.100 0.039 0.000 0.946 275 G HN 0.734 nan 8.290 nan 0.000 0.565 276 V N 2.427 122.371 119.914 0.051 0.000 2.403 276 V HA 0.236 4.356 4.120 -0.000 0.000 0.265 276 V C 1.375 177.489 176.094 0.032 0.000 1.034 276 V CA 1.409 63.737 62.300 0.046 0.000 1.036 276 V CB 0.798 32.658 31.823 0.063 0.000 1.032 276 V HN 0.679 nan 8.190 nan 0.000 0.478 277 E N 3.644 123.857 120.200 0.022 0.000 2.385 277 E HA 0.119 4.469 4.350 -0.000 0.000 0.194 277 E C 0.618 177.224 176.600 0.010 0.000 1.013 277 E CA 0.195 56.603 56.400 0.014 0.000 0.866 277 E CB 0.647 30.352 29.700 0.009 0.000 0.832 277 E HN 0.608 nan 8.360 nan 0.000 0.500 278 K N 0.800 121.208 120.400 0.013 0.000 2.583 278 K HA 0.290 4.610 4.320 -0.000 0.000 0.260 278 K C -1.877 174.730 176.600 0.013 0.000 0.931 278 K CA -0.381 55.910 56.287 0.007 0.000 0.849 278 K CB 1.399 33.899 32.500 0.000 0.000 1.347 278 K HN -0.118 nan 8.250 nan 0.000 0.425 279 I N 5.566 126.143 120.570 0.011 0.000 2.339 279 I HA 0.276 4.445 4.170 -0.000 0.000 0.290 279 I C -0.152 175.971 176.117 0.010 0.000 0.994 279 I CA -0.914 60.403 61.300 0.027 0.000 1.191 279 I CB 1.111 39.131 38.000 0.034 0.000 1.343 279 I HN 0.402 nan 8.210 nan 0.000 0.458 280 L N 6.665 127.906 121.223 0.029 0.000 2.371 280 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 280 L C 0.023 176.896 176.870 0.005 0.000 1.124 280 L CA -0.425 54.416 54.840 0.003 0.000 0.816 280 L CB 0.429 42.486 42.059 -0.003 0.000 1.129 280 L HN 0.566 nan 8.230 nan 0.000 0.448 281 E N 4.247 124.388 120.200 -0.099 0.000 2.121 281 E HA 0.384 4.734 4.350 -0.000 0.000 0.255 281 E C -0.945 175.587 176.600 -0.113 0.000 0.906 281 E CA -0.307 55.936 56.400 -0.261 0.000 0.745 281 E CB 1.168 30.676 29.700 -0.319 0.000 1.155 281 E HN 0.420 nan 8.360 nan 0.000 0.424 282 L N 4.347 125.589 121.223 0.031 0.000 2.417 282 L HA 0.271 4.611 4.340 -0.000 0.000 0.268 282 L C -1.614 175.290 176.870 0.057 0.000 1.158 282 L CA -1.858 52.968 54.840 -0.024 0.000 0.819 282 L CB 0.244 42.186 42.059 -0.194 0.000 1.112 282 L HN 0.343 nan 8.230 nan 0.000 0.458 283 P HA 0.208 nan 4.420 nan 0.000 0.247 283 P C -0.672 176.753 177.300 0.208 0.000 1.756 283 P CA -0.188 62.987 63.100 0.126 0.000 1.117 283 P CB 0.069 31.843 31.700 0.123 0.000 1.869 284 L N 3.217 124.555 121.223 0.193 0.000 2.380 284 L HA 0.136 4.475 4.340 -0.000 0.000 0.273 284 L C 1.401 178.354 176.870 0.139 0.000 1.138 284 L CA -0.535 54.430 54.840 0.208 0.000 0.832 284 L CB 0.093 42.264 42.059 0.187 0.000 1.124 284 L HN 0.295 nan 8.230 nan 0.000 0.454 285 N N 1.344 120.116 118.700 0.121 0.000 2.322 285 N HA 0.032 4.772 4.740 -0.000 0.000 0.270 285 N C 0.475 176.021 175.510 0.060 0.000 1.286 285 N CA -0.467 52.626 53.050 0.072 0.000 0.948 285 N CB 0.357 38.873 38.487 0.049 0.000 1.164 285 N HN 0.504 nan 8.380 nan 0.000 0.551 286 E N -0.871 119.353 120.200 0.041 0.000 2.110 286 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 286 E C 1.302 177.921 176.600 0.031 0.000 0.988 286 E CA 1.082 57.502 56.400 0.032 0.000 0.804 286 E CB -0.096 29.618 29.700 0.022 0.000 0.745 286 E HN 0.779 nan 8.360 nan 0.000 0.458 287 E N 1.167 121.385 120.200 0.030 0.000 2.051 287 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 287 E C 1.730 178.351 176.600 0.035 0.000 0.991 287 E CA 1.144 57.560 56.400 0.027 0.000 0.799 287 E CB 0.143 29.856 29.700 0.022 0.000 0.748 287 E HN 0.256 nan 8.360 nan 0.000 0.449 288 E N -0.144 120.086 120.200 0.050 0.000 2.150 288 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 288 E C 1.906 178.540 176.600 0.056 0.000 0.985 288 E CA 0.933 57.372 56.400 0.064 0.000 0.814 288 E CB -0.063 29.701 29.700 0.107 0.000 0.752 288 E HN 0.222 nan 8.360 nan 0.000 0.466 289 M N 0.801 120.435 119.600 0.056 0.000 2.229 289 M HA -0.022 4.457 4.480 -0.000 0.000 0.264 289 M C 2.026 178.340 176.300 0.024 0.000 1.063 289 M CA 1.237 56.564 55.300 0.045 0.000 1.114 289 M CB -0.131 32.498 32.600 0.048 0.000 1.387 289 M HN 0.094 nan 8.290 nan 0.000 0.420 290 A N -0.152 122.682 122.820 0.023 0.000 1.898 290 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 290 A C 2.126 179.721 177.584 0.017 0.000 1.181 290 A CA 1.543 53.589 52.037 0.015 0.000 0.620 290 A CB -1.018 17.991 19.000 0.016 0.000 0.819 290 A HN 0.540 nan 8.150 nan 0.000 0.442 291 L N -0.842 120.396 121.223 0.025 0.000 2.046 291 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 291 L C 2.636 179.531 176.870 0.042 0.000 1.077 291 L CA 1.482 56.341 54.840 0.032 0.000 0.747 291 L CB -0.570 41.509 42.059 0.034 0.000 0.896 291 L HN 0.515 nan 8.230 nan 0.000 0.432 292 L N -0.071 121.173 121.223 0.035 0.000 2.046 292 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 292 L C 2.138 178.988 176.870 -0.034 0.000 1.077 292 L CA 1.704 56.562 54.840 0.031 0.000 0.747 292 L CB -0.277 41.767 42.059 -0.025 0.000 0.896 292 L HN 0.335 nan 8.230 nan 0.000 0.432 293 N N -0.332 118.345 118.700 -0.039 0.000 2.120 293 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 293 N C 1.902 177.394 175.510 -0.030 0.000 1.024 293 N CA 1.137 54.152 53.050 -0.057 0.000 0.852 293 N CB -0.243 38.224 38.487 -0.034 0.000 1.003 293 N HN 0.477 nan 8.380 nan 0.000 0.424 294 A N 0.380 123.201 122.820 0.002 0.000 1.877 294 A HA -0.172 4.147 4.320 -0.000 0.000 0.216 294 A C 2.284 179.892 177.584 0.041 0.000 1.186 294 A CA 1.798 53.846 52.037 0.017 0.000 0.620 294 A CB -0.931 18.082 19.000 0.023 0.000 0.822 294 A HN 0.290 nan 8.150 nan 0.000 0.443 295 S N -0.347 115.401 115.700 0.080 0.000 2.356 295 S HA -0.060 4.409 4.470 -0.000 0.000 0.223 295 S C 2.209 176.935 174.600 0.209 0.000 1.032 295 S CA 1.661 59.959 58.200 0.163 0.000 1.005 295 S CB -0.548 62.810 63.200 0.264 0.000 0.867 295 S HN 0.874 nan 8.310 nan 0.000 0.449 296 A N 1.340 124.202 122.820 0.070 0.000 1.940 296 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 296 A C 2.138 179.710 177.584 -0.020 0.000 1.176 296 A CA 2.030 53.998 52.037 -0.116 0.000 0.631 296 A CB -0.736 18.015 19.000 -0.415 0.000 0.814 296 A HN 0.673 nan 8.150 nan 0.000 0.446 297 K N -0.401 119.991 120.400 -0.012 0.000 2.057 297 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 297 K C 2.131 178.742 176.600 0.020 0.000 1.049 297 K CA 1.211 57.495 56.287 -0.005 0.000 0.931 297 K CB -0.322 32.175 32.500 -0.005 0.000 0.714 297 K HN 0.372 nan 8.250 nan 0.000 0.440 298 A N 0.499 123.345 122.820 0.044 0.000 1.930 298 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 298 A C 2.172 179.789 177.584 0.055 0.000 1.175 298 A CA 1.404 53.469 52.037 0.046 0.000 0.627 298 A CB -0.427 18.604 19.000 0.053 0.000 0.815 298 A HN 0.174 nan 8.150 nan 0.000 0.443 299 V N -0.063 119.908 119.914 0.096 0.000 2.358 299 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 299 V C 2.623 178.752 176.094 0.058 0.000 1.047 299 V CA 2.216 64.582 62.300 0.110 0.000 1.035 299 V CB -0.789 31.183 31.823 0.247 0.000 0.658 299 V HN 0.635 nan 8.190 nan 0.000 0.452 300 R N 1.145 121.666 120.500 0.034 0.000 2.096 300 R HA -0.093 4.246 4.340 -0.000 0.000 0.235 300 R C 2.158 178.447 176.300 -0.018 0.000 1.127 300 R CA 1.811 57.907 56.100 -0.007 0.000 0.968 300 R CB -0.861 29.428 30.300 -0.019 0.000 0.861 300 R HN 0.439 nan 8.270 nan 0.000 0.440 301 A N -0.677 122.141 122.820 -0.004 0.000 1.883 301 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 301 A C 2.212 179.788 177.584 -0.013 0.000 1.186 301 A CA 2.170 54.203 52.037 -0.007 0.000 0.624 301 A CB -1.167 17.834 19.000 0.003 0.000 0.822 301 A HN 0.482 nan 8.150 nan 0.000 0.444 302 T N 0.361 114.911 114.554 -0.006 0.000 2.720 302 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 302 T C 1.820 176.496 174.700 -0.040 0.000 1.037 302 T CA 1.372 63.465 62.100 -0.011 0.000 1.144 302 T CB -0.361 68.509 68.868 0.004 0.000 0.864 302 T HN 0.344 nan 8.240 nan 0.000 0.444 303 L N 0.865 122.048 121.223 -0.067 0.000 2.017 303 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 303 L C 2.511 179.307 176.870 -0.124 0.000 1.073 303 L CA 1.413 56.163 54.840 -0.150 0.000 0.745 303 L CB -0.516 41.410 42.059 -0.221 0.000 0.894 303 L HN 0.217 nan 8.230 nan 0.000 0.432 304 D N -0.830 119.523 120.400 -0.078 0.000 2.149 304 D HA -0.162 4.477 4.640 -0.000 0.000 0.198 304 D C 2.065 178.343 176.300 -0.037 0.000 0.990 304 D CA 1.677 55.646 54.000 -0.052 0.000 0.839 304 D CB -0.197 40.584 40.800 -0.032 0.000 0.948 304 D HN 0.296 nan 8.370 nan 0.000 0.460 305 T N 1.654 116.189 114.554 -0.032 0.000 2.821 305 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 305 T C 1.202 175.889 174.700 -0.021 0.000 1.046 305 T CA 0.058 62.146 62.100 -0.020 0.000 1.139 305 T CB -0.002 68.858 68.868 -0.013 0.000 0.871 305 T HN 0.059 nan 8.240 nan 0.000 0.454 306 L N 0.000 121.202 121.223 -0.035 0.000 2.949 306 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 306 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 306 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 306 L HN 0.000 nan 8.230 nan 0.000 0.502