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 2x31_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEMSDRVLIF AVDASGSAAV AXLSEAKGAV ELLLGRAYAA RDHVSLITFR DATA SEQUENCE GTAAQVLLQP SRSLTQTKRQ LQGLPGGGGT PLASGMEMAM VTAKQARSRG DATA SEQUENCE MTPTIALLTD GRGNIALDGT ANRELAGEQA TKVARAIRAS GMPAVIIDTA DATA SEQUENCE MRPNPALVDL ARTMDAHYIA LPRATAHKMA DVLGAALEA 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.602 176.600 0.004 0.000 0.988 4 K CA 0.000 56.288 56.287 0.001 0.000 0.838 4 K CB 0.000 32.501 32.500 0.001 0.000 1.064 5 E N 1.434 121.637 120.200 0.005 0.000 2.391 5 E HA 0.204 4.554 4.350 0.000 0.000 0.255 5 E C 0.167 176.773 176.600 0.010 0.000 1.187 5 E CA -0.440 55.963 56.400 0.006 0.000 0.941 5 E CB 0.499 30.202 29.700 0.005 0.000 1.010 5 E HN 0.188 nan 8.360 nan 0.000 0.458 6 M N 0.364 119.968 119.600 0.008 0.000 1.960 6 M HA 0.090 4.570 4.480 0.000 0.000 0.229 6 M C 1.267 177.576 176.300 0.014 0.000 1.234 6 M CA 0.301 55.607 55.300 0.011 0.000 0.952 6 M CB 0.637 33.238 32.600 0.002 0.000 1.294 6 M HN 0.733 nan 8.290 nan 0.000 0.514 7 S N -0.530 115.180 115.700 0.016 0.000 3.844 7 S HA -0.219 4.251 4.470 0.000 0.000 0.256 7 S C -0.204 174.428 174.600 0.053 0.000 1.740 7 S CA 1.790 60.002 58.200 0.021 0.000 3.913 7 S CB -1.775 61.426 63.200 0.001 0.000 0.658 7 S HN 0.824 nan 8.310 nan 0.000 0.463 8 D N 3.744 124.174 120.400 0.050 0.000 2.451 8 D HA 0.424 5.064 4.640 0.000 0.000 0.254 8 D C 0.450 176.792 176.300 0.069 0.000 1.204 8 D CA 0.727 54.769 54.000 0.068 0.000 0.896 8 D CB 0.243 41.072 40.800 0.049 0.000 1.136 8 D HN 0.112 nan 8.370 nan 0.000 0.499 9 R N 1.937 122.495 120.500 0.096 0.000 2.584 9 R HA 0.385 4.725 4.340 0.000 0.000 0.276 9 R C -1.433 174.931 176.300 0.107 0.000 1.046 9 R CA -0.821 55.330 56.100 0.084 0.000 0.906 9 R CB 1.887 32.239 30.300 0.086 0.000 1.215 9 R HN 0.152 nan 8.270 nan 0.000 0.449 10 V N 4.978 124.933 119.914 0.069 0.000 2.220 10 V HA 0.277 4.397 4.120 0.000 0.000 0.265 10 V C 0.594 176.713 176.094 0.041 0.000 1.078 10 V CA -0.458 61.884 62.300 0.070 0.000 0.872 10 V CB 0.686 32.527 31.823 0.030 0.000 1.121 10 V HN 0.489 nan 8.190 nan 0.000 0.460 11 L N 5.897 127.170 121.223 0.083 0.000 2.451 11 L HA 0.289 4.629 4.340 0.000 0.000 0.272 11 L C 0.706 177.607 176.870 0.051 0.000 1.258 11 L CA 0.092 54.953 54.840 0.036 0.000 1.132 11 L CB -0.223 41.984 42.059 0.246 0.000 1.361 11 L HN 0.614 nan 8.230 nan 0.000 0.438 12 I N -1.169 119.366 120.570 -0.059 0.000 2.349 12 I HA 0.141 4.311 4.170 0.000 0.000 0.302 12 I C -0.262 175.810 176.117 -0.075 0.000 1.180 12 I CA -0.077 61.214 61.300 -0.014 0.000 1.405 12 I CB -0.567 37.415 38.000 -0.030 0.000 1.474 12 I HN 0.158 nan 8.210 nan 0.000 0.632 13 F N 4.655 124.615 119.950 0.016 0.000 2.466 13 F HA 0.345 4.872 4.527 0.000 0.000 0.363 13 F C 1.287 177.097 175.800 0.017 0.000 1.109 13 F CA -0.241 57.767 58.000 0.013 0.000 1.161 13 F CB 1.044 40.052 39.000 0.013 0.000 1.117 13 F HN 0.594 nan 8.300 nan 0.000 0.539 14 A N 4.914 127.807 122.820 0.123 0.000 2.899 14 A HA 0.298 4.618 4.320 0.000 0.000 0.287 14 A C 0.088 177.756 177.584 0.140 0.000 1.715 14 A CA -0.446 51.649 52.037 0.096 0.000 1.393 14 A CB -0.984 18.032 19.000 0.027 0.000 1.070 14 A HN 0.520 nan 8.150 nan 0.000 0.587 15 V N 3.792 123.798 119.914 0.153 0.000 2.356 15 V HA -0.050 4.070 4.120 0.000 0.000 0.244 15 V C 0.812 176.972 176.094 0.110 0.000 1.120 15 V CA 0.009 62.382 62.300 0.121 0.000 1.181 15 V CB -0.515 31.362 31.823 0.090 0.000 1.244 15 V HN 0.805 nan 8.190 nan 0.000 0.487 16 D N 5.011 125.471 120.400 0.101 0.000 2.349 16 D HA 0.166 4.806 4.640 0.000 0.000 0.266 16 D C 0.387 176.717 176.300 0.051 0.000 1.293 16 D CA 0.010 54.066 54.000 0.094 0.000 0.926 16 D CB 1.162 42.009 40.800 0.078 0.000 1.090 16 D HN 0.595 nan 8.370 nan 0.000 0.502 17 A N 3.767 126.611 122.820 0.040 0.000 3.079 17 A HA 0.293 4.613 4.320 0.000 0.000 0.315 17 A C 0.382 177.960 177.584 -0.011 0.000 1.334 17 A CA -0.630 51.410 52.037 0.006 0.000 1.048 17 A CB 0.143 19.143 19.000 0.000 0.000 1.156 17 A HN 0.400 nan 8.150 nan 0.000 0.523 18 S N 0.388 116.084 115.700 -0.008 0.000 2.549 18 S HA 0.299 4.769 4.470 0.000 0.000 0.283 18 S C 1.716 176.303 174.600 -0.022 0.000 1.320 18 S CA 0.230 58.421 58.200 -0.015 0.000 1.058 18 S CB 1.406 64.601 63.200 -0.009 0.000 0.882 18 S HN 0.801 nan 8.310 nan 0.000 0.498 19 G N 2.249 111.035 108.800 -0.025 0.000 2.453 19 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 19 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 19 G C 0.481 175.370 174.900 -0.018 0.000 1.201 19 G CA 0.154 45.241 45.100 -0.023 0.000 0.784 19 G HN 0.644 nan 8.290 nan 0.000 0.545 20 S N 1.400 117.091 115.700 -0.015 0.000 4.139 20 S HA 0.619 5.089 4.470 0.000 0.000 0.215 20 S C 0.031 174.623 174.600 -0.014 0.000 1.390 20 S CA 0.096 58.290 58.200 -0.010 0.000 0.885 20 S CB 0.129 63.326 63.200 -0.005 0.000 1.560 20 S HN 0.692 nan 8.310 nan 0.000 0.449 21 A N 1.645 124.452 122.820 -0.023 0.000 2.398 21 A HA 0.814 5.134 4.320 0.000 0.000 0.301 21 A C -0.079 177.473 177.584 -0.053 0.000 1.041 21 A CA -0.844 51.168 52.037 -0.043 0.000 0.711 21 A CB 0.990 19.960 19.000 -0.051 0.000 1.240 21 A HN 0.651 nan 8.150 nan 0.000 0.420 22 A N 1.442 124.215 122.820 -0.078 0.000 2.491 22 A HA 0.482 4.802 4.320 0.000 0.000 0.261 22 A C 0.718 178.231 177.584 -0.118 0.000 1.101 22 A CA 0.623 52.622 52.037 -0.063 0.000 0.772 22 A CB -0.845 18.145 19.000 -0.016 0.000 1.043 22 A HN 2.121 nan 8.150 nan 0.000 0.501 23 V N -0.077 119.821 119.914 -0.026 0.000 6.016 23 V HA -0.018 4.102 4.120 0.000 0.000 0.265 23 V C 0.525 176.590 176.094 -0.049 0.000 0.621 23 V CA 1.497 63.789 62.300 -0.013 0.000 0.592 23 V CB -2.777 29.072 31.823 0.043 0.000 0.298 23 V HN 2.518 nan 8.190 nan 0.000 0.615 27 S N 0.542 116.230 115.700 -0.020 0.000 2.402 27 S HA -0.159 4.311 4.470 0.000 0.000 0.233 27 S C 1.526 176.115 174.600 -0.019 0.000 1.030 27 S CA 1.499 59.689 58.200 -0.016 0.000 1.003 27 S CB -0.107 63.087 63.200 -0.009 0.000 0.813 27 S HN 0.335 nan 8.310 nan 0.000 0.477 28 E N 1.381 121.572 120.200 -0.016 0.000 2.160 28 E HA -0.098 4.252 4.350 0.000 0.000 0.195 28 E C 2.333 178.917 176.600 -0.027 0.000 0.991 28 E CA 1.025 57.418 56.400 -0.012 0.000 0.810 28 E CB -0.452 29.251 29.700 0.006 0.000 0.742 28 E HN 0.523 nan 8.360 nan 0.000 0.466 29 A N 1.506 124.303 122.820 -0.038 0.000 1.908 29 A HA -0.237 4.083 4.320 0.000 0.000 0.218 29 A C 2.091 179.645 177.584 -0.049 0.000 1.181 29 A CA 1.887 53.900 52.037 -0.041 0.000 0.627 29 A CB -0.333 18.645 19.000 -0.037 0.000 0.818 29 A HN 0.143 nan 8.150 nan 0.000 0.445 30 K N -0.680 119.694 120.400 -0.044 0.000 2.057 30 K HA -0.033 4.287 4.320 0.000 0.000 0.206 30 K C 2.084 178.647 176.600 -0.061 0.000 1.050 30 K CA 1.073 57.329 56.287 -0.052 0.000 0.935 30 K CB -0.497 31.981 32.500 -0.037 0.000 0.715 30 K HN 0.443 nan 8.250 nan 0.000 0.439 31 G N 1.030 109.803 108.800 -0.046 0.000 2.450 31 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 31 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 31 G C 1.590 176.456 174.900 -0.057 0.000 1.130 31 G CA 0.952 46.026 45.100 -0.044 0.000 0.760 31 G HN 0.352 nan 8.290 nan 0.000 0.557 32 A N 0.266 123.048 122.820 -0.063 0.000 1.873 32 A HA 0.082 4.402 4.320 0.000 0.000 0.215 32 A C 2.591 180.096 177.584 -0.131 0.000 1.186 32 A CA 1.790 53.782 52.037 -0.075 0.000 0.616 32 A CB -0.603 18.360 19.000 -0.062 0.000 0.823 32 A HN 0.268 nan 8.150 nan 0.000 0.442 33 V N 0.396 120.207 119.914 -0.171 0.000 2.407 33 V HA -0.235 3.885 4.120 0.000 0.000 0.248 33 V C 2.485 178.468 176.094 -0.184 0.000 1.055 33 V CA 2.029 64.175 62.300 -0.256 0.000 1.049 33 V CB -0.832 30.843 31.823 -0.245 0.000 0.662 33 V HN 0.516 nan 8.190 nan 0.000 0.455 34 E N 0.386 120.512 120.200 -0.124 0.000 2.058 34 E HA -0.202 4.148 4.350 0.000 0.000 0.194 34 E C 2.165 178.706 176.600 -0.098 0.000 0.997 34 E CA 1.401 57.743 56.400 -0.096 0.000 0.801 34 E CB -0.294 29.365 29.700 -0.069 0.000 0.746 34 E HN 0.537 nan 8.360 nan 0.000 0.450 35 L N 0.572 121.739 121.223 -0.093 0.000 2.465 35 L HA -0.090 4.250 4.340 0.000 0.000 0.224 35 L C 2.410 179.219 176.870 -0.101 0.000 1.145 35 L CA 0.207 54.995 54.840 -0.086 0.000 0.834 35 L CB -0.244 41.778 42.059 -0.063 0.000 0.944 35 L HN 0.087 nan 8.230 nan 0.000 0.451 36 L N -0.771 120.373 121.223 -0.130 0.000 2.068 36 L HA -0.148 4.192 4.340 0.000 0.000 0.204 36 L C 2.441 179.234 176.870 -0.129 0.000 1.076 36 L CA 0.899 55.658 54.840 -0.135 0.000 0.753 36 L CB -0.338 41.578 42.059 -0.237 0.000 0.910 36 L HN 0.201 nan 8.230 nan 0.000 0.439 37 L N -0.195 120.945 121.223 -0.139 0.000 2.043 37 L HA -0.196 4.144 4.340 0.000 0.000 0.212 37 L C 2.642 179.424 176.870 -0.146 0.000 1.075 37 L CA 1.567 56.332 54.840 -0.125 0.000 0.752 37 L CB -1.261 40.734 42.059 -0.108 0.000 0.891 37 L HN 0.372 nan 8.230 nan 0.000 0.432 38 G N -0.297 108.421 108.800 -0.137 0.000 2.450 38 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 38 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 38 G C 1.735 176.507 174.900 -0.213 0.000 1.130 38 G CA 0.939 45.949 45.100 -0.150 0.000 0.760 38 G HN 0.226 nan 8.290 nan 0.000 0.557 39 R N 0.960 121.332 120.500 -0.213 0.000 2.100 39 R HA 0.392 4.732 4.340 0.000 0.000 0.220 39 R C 1.772 177.829 176.300 -0.404 0.000 1.091 39 R CA 0.950 56.895 56.100 -0.259 0.000 0.986 39 R CB -0.728 29.476 30.300 -0.160 0.000 0.888 39 R HN 0.294 nan 8.270 nan 0.000 0.444 40 A N -0.653 121.982 122.820 -0.309 0.000 2.256 40 A HA 0.306 4.626 4.320 0.000 0.000 0.276 40 A C -0.935 176.324 177.584 -0.543 0.000 1.259 40 A CA 0.060 51.918 52.037 -0.297 0.000 0.813 40 A CB -0.090 18.857 19.000 -0.089 0.000 1.200 40 A HN 0.355 nan 8.150 nan 0.000 0.506 41 Y N -0.958 119.335 120.300 -0.012 0.000 2.402 41 Y HA 0.514 5.064 4.550 0.000 0.000 0.325 41 Y C 0.757 176.627 175.900 -0.050 0.000 1.009 41 Y CA -0.065 58.020 58.100 -0.024 0.000 1.278 41 Y CB 0.774 39.227 38.460 -0.012 0.000 1.105 41 Y HN 0.877 nan 8.280 nan 0.000 0.476 42 A N 1.989 124.830 122.820 0.035 0.000 2.454 42 A HA 0.443 4.763 4.320 0.000 0.000 0.256 42 A C 1.483 179.029 177.584 -0.063 0.000 1.132 42 A CA 1.127 53.128 52.037 -0.059 0.000 0.810 42 A CB -0.528 18.433 19.000 -0.064 0.000 1.083 42 A HN 1.770 nan 8.150 nan 0.000 0.516 43 A N -1.011 121.708 122.820 -0.167 0.000 1.345 43 A HA -0.320 4.000 4.320 0.000 0.000 0.221 43 A C 1.848 179.413 177.584 -0.032 0.000 0.422 43 A CA 2.501 54.486 52.037 -0.086 0.000 1.098 43 A CB -1.827 17.174 19.000 0.002 0.000 1.468 43 A HN 0.909 nan 8.150 nan 0.000 0.722 44 R N 0.315 120.820 120.500 0.008 0.000 2.051 44 R HA 0.181 4.521 4.340 0.000 0.000 0.225 44 R C 0.983 177.358 176.300 0.124 0.000 1.155 44 R CA 1.001 57.153 56.100 0.087 0.000 0.945 44 R CB -0.309 30.030 30.300 0.066 0.000 0.840 44 R HN 0.774 nan 8.270 nan 0.000 0.432 45 D N 0.523 120.948 120.400 0.041 0.000 2.341 45 D HA 0.012 4.652 4.640 0.000 0.000 0.245 45 D C -0.831 175.402 176.300 -0.112 0.000 1.106 45 D CA 0.261 54.298 54.000 0.062 0.000 0.905 45 D CB 0.545 41.391 40.800 0.076 0.000 1.202 45 D HN 0.174 nan 8.370 nan 0.000 0.426 46 H N 2.293 121.405 119.070 0.070 0.000 3.108 46 H HA 0.288 4.844 4.556 0.000 0.000 0.329 46 H C -0.966 174.416 175.328 0.089 0.000 0.978 46 H CA -0.755 55.332 56.048 0.065 0.000 1.413 46 H CB 1.279 31.070 29.762 0.048 0.000 1.670 46 H HN 0.132 nan 8.280 nan 0.000 0.512 47 V N 2.954 122.967 119.914 0.166 0.000 2.408 47 V HA 0.027 4.147 4.120 0.000 0.000 0.267 47 V C 0.804 177.005 176.094 0.178 0.000 1.047 47 V CA -0.078 62.346 62.300 0.207 0.000 0.937 47 V CB 1.210 33.117 31.823 0.139 0.000 0.999 47 V HN 0.631 nan 8.190 nan 0.000 0.472 48 S N 6.063 121.877 115.700 0.190 0.000 2.465 48 S HA 0.458 4.928 4.470 0.000 0.000 0.279 48 S C -0.075 174.614 174.600 0.149 0.000 1.201 48 S CA -0.670 57.613 58.200 0.138 0.000 1.053 48 S CB 0.130 63.391 63.200 0.101 0.000 0.953 48 S HN 0.596 nan 8.310 nan 0.000 0.488 49 L N 6.862 128.150 121.223 0.107 0.000 2.387 49 L HA 0.326 4.666 4.340 0.000 0.000 0.267 49 L C -0.110 176.819 176.870 0.097 0.000 1.197 49 L CA -0.098 54.799 54.840 0.095 0.000 1.070 49 L CB -0.318 41.774 42.059 0.056 0.000 1.349 49 L HN 0.638 nan 8.230 nan 0.000 0.422 50 I N 2.166 122.806 120.570 0.118 0.000 2.270 50 I HA -0.002 4.168 4.170 0.000 0.000 0.294 50 I C 0.837 177.042 176.117 0.147 0.000 1.164 50 I CA -0.149 61.222 61.300 0.118 0.000 1.680 50 I CB -0.329 37.727 38.000 0.092 0.000 1.494 50 I HN 0.493 nan 8.210 nan 0.000 0.767 51 T N 1.553 116.183 114.554 0.126 0.000 2.775 51 T HA 0.261 4.611 4.350 0.000 0.000 0.281 51 T C -0.620 174.178 174.700 0.164 0.000 0.908 51 T CA -0.158 62.009 62.100 0.112 0.000 1.123 51 T CB -0.071 68.831 68.868 0.058 0.000 0.879 51 T HN 0.248 nan 8.240 nan 0.000 0.547 52 F N 3.153 123.113 119.950 0.018 0.000 2.565 52 F HA 0.727 5.254 4.527 0.000 0.000 0.313 52 F C 0.677 176.482 175.800 0.009 0.000 1.091 52 F CA -1.088 56.919 58.000 0.012 0.000 0.915 52 F CB 2.184 41.192 39.000 0.013 0.000 1.208 52 F HN 0.558 nan 8.300 nan 0.000 0.453 53 R N 2.110 122.346 120.500 -0.440 0.000 1.517 53 R HA 0.105 4.445 4.340 0.000 0.000 0.031 53 R C -0.005 176.083 176.300 -0.352 0.000 0.808 53 R CA 0.830 56.794 56.100 -0.226 0.000 3.430 53 R CB -0.977 29.295 30.300 -0.047 0.000 0.724 53 R HN 0.896 nan 8.270 nan 0.000 0.578 54 G N -0.044 108.530 108.800 -0.377 0.000 5.070 54 G HA2 0.336 4.296 3.960 0.000 0.000 0.249 54 G HA3 0.336 4.296 3.960 0.000 0.000 0.249 54 G C -0.655 174.092 174.900 -0.255 0.000 0.931 54 G CA 0.537 45.469 45.100 -0.279 0.000 0.753 54 G HN 0.158 nan 8.290 nan 0.000 0.320 55 T N -0.238 114.110 114.554 -0.344 0.000 2.821 55 T HA 0.599 4.949 4.350 0.000 0.000 0.306 55 T C -0.773 173.821 174.700 -0.176 0.000 1.313 55 T CA 0.008 61.995 62.100 -0.189 0.000 1.012 55 T CB 1.940 70.757 68.868 -0.085 0.000 1.298 55 T HN 0.606 nan 8.240 nan 0.000 0.502 56 A N 1.430 124.251 122.820 0.001 0.000 3.056 56 A HA 0.810 5.130 4.320 0.000 0.000 0.328 56 A C 0.735 178.414 177.584 0.159 0.000 1.233 56 A CA 0.245 52.388 52.037 0.176 0.000 0.965 56 A CB -1.330 17.759 19.000 0.147 0.000 1.123 56 A HN 2.134 nan 8.150 nan 0.000 0.502 57 A N 0.279 123.208 122.820 0.182 0.000 6.848 57 A HA -0.052 4.268 4.320 0.000 0.000 0.247 57 A C 0.582 178.212 177.584 0.077 0.000 2.199 57 A CA 1.060 53.172 52.037 0.126 0.000 0.681 57 A CB -0.746 18.320 19.000 0.109 0.000 1.069 57 A HN 0.790 nan 8.150 nan 0.000 0.381 58 Q N -2.664 117.174 119.800 0.065 0.000 1.747 58 Q HA 0.324 4.664 4.340 0.000 0.000 0.147 58 Q C 0.086 176.112 176.000 0.044 0.000 0.477 58 Q CA 0.811 56.641 55.803 0.046 0.000 0.771 58 Q CB -0.066 28.694 28.738 0.038 0.000 0.893 58 Q HN 1.126 nan 8.270 nan 0.000 0.252 59 V N 3.728 123.670 119.914 0.047 0.000 2.461 59 V HA 0.273 4.393 4.120 0.000 0.000 0.275 59 V C 0.574 176.703 176.094 0.058 0.000 1.047 59 V CA -0.022 62.307 62.300 0.048 0.000 0.955 59 V CB 0.533 32.384 31.823 0.047 0.000 0.988 59 V HN 0.200 nan 8.190 nan 0.000 0.471 60 L N 4.080 125.333 121.223 0.051 0.000 2.448 60 L HA 0.359 4.699 4.340 0.000 0.000 0.258 60 L C 1.204 178.111 176.870 0.061 0.000 1.104 60 L CA -0.870 53.999 54.840 0.047 0.000 0.800 60 L CB 0.548 42.624 42.059 0.028 0.000 1.241 60 L HN 0.418 nan 8.230 nan 0.000 0.472 61 L N 0.047 121.294 121.223 0.041 0.000 2.056 61 L HA -0.165 4.175 4.340 0.000 0.000 0.207 61 L C 2.223 179.061 176.870 -0.054 0.000 1.078 61 L CA 1.538 56.396 54.840 0.029 0.000 0.749 61 L CB -1.287 40.750 42.059 -0.037 0.000 0.901 61 L HN 0.744 nan 8.230 nan 0.000 0.433 62 Q N 0.161 119.916 119.800 -0.074 0.000 2.050 62 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 62 Q C -0.331 175.672 176.000 0.005 0.000 0.980 62 Q CA 1.794 57.549 55.803 -0.081 0.000 0.840 62 Q CB -1.123 27.583 28.738 -0.054 0.000 0.898 62 Q HN 0.260 nan 8.270 nan 0.000 0.424 63 P HA -0.095 nan 4.420 nan 0.000 0.211 63 P C -0.011 177.338 177.300 0.082 0.000 1.179 63 P CA 1.207 64.336 63.100 0.049 0.000 0.910 63 P CB -0.140 31.585 31.700 0.041 0.000 0.785 64 S N -0.499 115.268 115.700 0.111 0.000 2.510 64 S HA 0.094 4.564 4.470 0.000 0.000 0.279 64 S C 1.081 175.789 174.600 0.180 0.000 1.284 64 S CA -0.324 57.945 58.200 0.115 0.000 1.059 64 S CB -0.096 63.160 63.200 0.095 0.000 0.901 64 S HN -0.065 nan 8.310 nan 0.000 0.491 65 R N 2.361 122.919 120.500 0.097 0.000 2.107 65 R HA 0.216 4.556 4.340 0.000 0.000 0.195 65 R C 1.026 177.301 176.300 -0.041 0.000 1.214 65 R CA 0.365 56.517 56.100 0.087 0.000 1.129 65 R CB -1.340 29.015 30.300 0.093 0.000 1.045 65 R HN 0.675 nan 8.270 nan 0.000 0.489 66 S N 0.767 116.457 115.700 -0.016 0.000 2.730 66 S HA 0.221 4.691 4.470 0.000 0.000 0.284 66 S C 1.269 175.846 174.600 -0.038 0.000 1.153 66 S CA -0.702 57.479 58.200 -0.031 0.000 0.995 66 S CB 1.268 64.462 63.200 -0.009 0.000 1.058 66 S HN 0.114 nan 8.310 nan 0.000 0.552 67 L N 1.385 122.585 121.223 -0.037 0.000 1.970 67 L HA -0.062 4.278 4.340 0.000 0.000 0.212 67 L C 2.517 179.368 176.870 -0.032 0.000 1.071 67 L CA 2.579 57.394 54.840 -0.041 0.000 0.751 67 L CB -1.807 40.228 42.059 -0.040 0.000 0.889 67 L HN 0.956 nan 8.230 nan 0.000 0.432 68 T N -0.649 113.892 114.554 -0.023 0.000 2.699 68 T HA -0.289 4.061 4.350 0.000 0.000 0.268 68 T C 1.818 176.510 174.700 -0.013 0.000 1.036 68 T CA 1.942 64.031 62.100 -0.017 0.000 1.147 68 T CB -0.370 68.491 68.868 -0.011 0.000 0.862 68 T HN 0.497 nan 8.240 nan 0.000 0.446 69 Q N 0.296 120.091 119.800 -0.009 0.000 2.084 69 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 69 Q C 2.638 178.636 176.000 -0.002 0.000 0.978 69 Q CA 1.679 57.481 55.803 -0.001 0.000 0.844 69 Q CB -0.378 28.365 28.738 0.008 0.000 0.898 69 Q HN 0.536 nan 8.270 nan 0.000 0.426 70 T N 0.805 115.353 114.554 -0.010 0.000 2.770 70 T HA -0.068 4.282 4.350 0.000 0.000 0.263 70 T C 1.636 176.323 174.700 -0.022 0.000 1.039 70 T CA 0.534 62.627 62.100 -0.013 0.000 1.142 70 T CB -0.015 68.838 68.868 -0.024 0.000 0.868 70 T HN 0.075 nan 8.240 nan 0.000 0.435 71 K N 1.694 122.076 120.400 -0.029 0.000 2.015 71 K HA -0.168 4.152 4.320 0.000 0.000 0.220 71 K C 2.428 179.013 176.600 -0.025 0.000 1.055 71 K CA 1.675 57.942 56.287 -0.033 0.000 0.951 71 K CB -0.502 31.979 32.500 -0.033 0.000 0.725 71 K HN 0.374 nan 8.250 nan 0.000 0.449 72 R N 0.891 121.381 120.500 -0.018 0.000 2.119 72 R HA -0.198 4.142 4.340 0.000 0.000 0.246 72 R C 2.565 178.858 176.300 -0.011 0.000 1.146 72 R CA 1.927 58.020 56.100 -0.013 0.000 0.962 72 R CB -0.409 29.886 30.300 -0.008 0.000 0.863 72 R HN 0.435 nan 8.270 nan 0.000 0.442 73 Q N 0.570 120.364 119.800 -0.009 0.000 2.084 73 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 73 Q C 2.284 178.278 176.000 -0.011 0.000 0.978 73 Q CA 1.272 57.072 55.803 -0.005 0.000 0.844 73 Q CB -0.200 28.539 28.738 0.002 0.000 0.898 73 Q HN 0.379 nan 8.270 nan 0.000 0.426 74 L N 0.535 121.746 121.223 -0.021 0.000 2.012 74 L HA -0.263 4.077 4.340 0.000 0.000 0.210 74 L C 2.492 179.347 176.870 -0.026 0.000 1.073 74 L CA 1.493 56.314 54.840 -0.031 0.000 0.748 74 L CB -0.678 41.351 42.059 -0.049 0.000 0.891 74 L HN 0.296 nan 8.230 nan 0.000 0.431 75 Q N -0.010 119.776 119.800 -0.024 0.000 2.084 75 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 75 Q C 2.288 178.280 176.000 -0.014 0.000 0.978 75 Q CA 1.521 57.312 55.803 -0.020 0.000 0.844 75 Q CB -0.428 28.300 28.738 -0.018 0.000 0.898 75 Q HN 0.633 nan 8.270 nan 0.000 0.426 76 G N 0.583 109.376 108.800 -0.011 0.000 2.534 76 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 76 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 76 G C 0.535 175.431 174.900 -0.007 0.000 1.128 76 G CA -0.242 44.853 45.100 -0.008 0.000 0.784 76 G HN 0.118 nan 8.290 nan 0.000 0.542 77 L N 2.528 123.747 121.223 -0.008 0.000 2.640 77 L HA 0.075 4.415 4.340 0.000 0.000 0.280 77 L C -1.013 175.853 176.870 -0.007 0.000 1.229 77 L CA -1.003 53.834 54.840 -0.005 0.000 0.919 77 L CB 0.346 42.401 42.059 -0.006 0.000 1.168 77 L HN 0.159 nan 8.230 nan 0.000 0.496 78 P HA 0.391 nan 4.420 nan 0.000 0.318 78 P C -0.380 176.913 177.300 -0.012 0.000 1.309 78 P CA -0.290 62.804 63.100 -0.010 0.000 0.736 78 P CB 0.924 32.618 31.700 -0.011 0.000 1.440 79 G N -3.099 105.691 108.800 -0.017 0.000 2.691 79 G HA2 0.549 4.509 3.960 0.000 0.000 0.298 79 G HA3 0.549 4.509 3.960 0.000 0.000 0.298 79 G C -1.300 173.583 174.900 -0.029 0.000 1.471 79 G CA -0.052 45.035 45.100 -0.021 0.000 0.912 79 G HN 0.719 nan 8.290 nan 0.000 0.553 80 G N -1.125 107.652 108.800 -0.038 0.000 2.405 80 G HA2 0.821 4.781 3.960 0.000 0.000 0.303 80 G HA3 0.821 4.781 3.960 0.000 0.000 0.303 80 G C -0.226 174.634 174.900 -0.067 0.000 1.644 80 G CA 0.797 45.869 45.100 -0.046 0.000 0.899 80 G HN 2.450 nan 8.290 nan 0.000 0.667 81 G N -1.166 107.598 108.800 -0.061 0.000 2.337 81 G HA2 0.726 4.686 3.960 0.000 0.000 0.298 81 G HA3 0.726 4.686 3.960 0.000 0.000 0.298 81 G C 0.245 175.118 174.900 -0.046 0.000 1.335 81 G CA 1.047 46.102 45.100 -0.075 0.000 0.875 81 G HN 2.072 nan 8.290 nan 0.000 0.579 82 G N -1.691 107.084 108.800 -0.040 0.000 2.938 82 G HA2 0.505 4.465 3.960 0.000 0.000 0.144 82 G HA3 0.505 4.465 3.960 0.000 0.000 0.144 82 G C 0.579 175.478 174.900 -0.002 0.000 1.366 82 G CA 1.346 46.435 45.100 -0.018 0.000 0.852 82 G HN 1.596 nan 8.290 nan 0.000 0.638 83 T N 4.433 118.987 114.554 -0.001 0.000 2.829 83 T HA 0.432 4.782 4.350 0.000 0.000 0.293 83 T C -2.353 172.375 174.700 0.048 0.000 0.970 83 T CA -0.871 61.241 62.100 0.020 0.000 1.168 83 T CB 0.800 69.680 68.868 0.020 0.000 0.911 83 T HN 0.113 nan 8.240 nan 0.000 0.535 84 P HA 0.266 nan 4.420 nan 0.000 0.286 84 P C -0.921 176.443 177.300 0.107 0.000 1.321 84 P CA -0.602 62.552 63.100 0.089 0.000 0.790 84 P CB 0.670 32.406 31.700 0.060 0.000 0.897 85 L N 3.537 124.869 121.223 0.180 0.000 2.556 85 L HA 0.294 4.634 4.340 0.000 0.000 0.245 85 L C 1.814 178.710 176.870 0.043 0.000 1.174 85 L CA -0.161 54.764 54.840 0.142 0.000 1.117 85 L CB -0.196 42.021 42.059 0.264 0.000 1.409 85 L HN 0.365 nan 8.230 nan 0.000 0.411 86 A N 0.945 123.780 122.820 0.024 0.000 1.859 86 A HA -0.242 4.078 4.320 0.000 0.000 0.217 86 A C 2.363 179.916 177.584 -0.051 0.000 1.198 86 A CA 2.338 54.368 52.037 -0.011 0.000 0.629 86 A CB -0.642 18.358 19.000 -0.000 0.000 0.830 86 A HN 0.635 nan 8.150 nan 0.000 0.446 87 S N -0.388 115.289 115.700 -0.038 0.000 2.399 87 S HA -0.003 4.467 4.470 0.000 0.000 0.231 87 S C 2.011 176.560 174.600 -0.085 0.000 1.022 87 S CA 1.246 59.415 58.200 -0.051 0.000 0.983 87 S CB -1.222 61.961 63.200 -0.029 0.000 0.803 87 S HN 0.813 nan 8.310 nan 0.000 0.480 88 G N 2.146 110.886 108.800 -0.100 0.000 2.450 88 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 88 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 88 G C 1.433 176.146 174.900 -0.311 0.000 1.130 88 G CA 1.193 46.195 45.100 -0.163 0.000 0.760 88 G HN 0.339 nan 8.290 nan 0.000 0.557 89 M N 0.634 120.019 119.600 -0.357 0.000 2.065 89 M HA -0.051 4.429 4.480 0.000 0.000 0.259 89 M C 2.281 178.446 176.300 -0.225 0.000 1.069 89 M CA 1.111 56.182 55.300 -0.382 0.000 1.110 89 M CB -1.275 31.171 32.600 -0.257 0.000 1.328 89 M HN 0.316 nan 8.290 nan 0.000 0.405 90 E N 0.541 120.650 120.200 -0.151 0.000 2.048 90 E HA -0.277 4.073 4.350 0.000 0.000 0.202 90 E C 1.976 178.518 176.600 -0.098 0.000 1.021 90 E CA 2.072 58.410 56.400 -0.104 0.000 0.825 90 E CB -0.331 29.323 29.700 -0.077 0.000 0.756 90 E HN 0.362 nan 8.360 nan 0.000 0.454 91 M N 0.880 120.421 119.600 -0.100 0.000 2.082 91 M HA -0.139 4.341 4.480 0.000 0.000 0.258 91 M C 2.153 178.403 176.300 -0.082 0.000 1.069 91 M CA 2.416 57.669 55.300 -0.078 0.000 1.102 91 M CB -0.749 31.810 32.600 -0.069 0.000 1.336 91 M HN 0.155 nan 8.290 nan 0.000 0.404 92 A N -0.854 121.891 122.820 -0.125 0.000 2.121 92 A HA -0.091 4.229 4.320 0.000 0.000 0.218 92 A C 1.938 179.473 177.584 -0.081 0.000 1.154 92 A CA 1.693 53.666 52.037 -0.108 0.000 0.679 92 A CB -0.620 18.270 19.000 -0.183 0.000 0.795 92 A HN 0.653 nan 8.150 nan 0.000 0.458 93 M N -1.691 117.855 119.600 -0.089 0.000 2.473 93 M HA 0.017 4.497 4.480 0.000 0.000 0.230 93 M C 1.972 178.242 176.300 -0.050 0.000 1.226 93 M CA 0.902 56.162 55.300 -0.066 0.000 1.235 93 M CB -0.472 32.081 32.600 -0.078 0.000 1.162 93 M HN 0.068 nan 8.290 nan 0.000 0.486 94 V N 0.830 120.712 119.914 -0.053 0.000 2.453 94 V HA -0.254 3.866 4.120 0.000 0.000 0.252 94 V C 2.172 178.245 176.094 -0.034 0.000 1.068 94 V CA 2.215 64.490 62.300 -0.042 0.000 1.070 94 V CB -1.397 30.401 31.823 -0.042 0.000 0.664 94 V HN 0.586 nan 8.190 nan 0.000 0.461 95 T N 0.122 114.655 114.554 -0.035 0.000 2.818 95 T HA 0.114 4.464 4.350 0.000 0.000 0.246 95 T C 2.043 176.730 174.700 -0.021 0.000 1.036 95 T CA 1.135 63.219 62.100 -0.027 0.000 1.160 95 T CB -0.374 68.478 68.868 -0.026 0.000 0.869 95 T HN 0.511 nan 8.240 nan 0.000 0.419 96 A N 1.521 124.328 122.820 -0.021 0.000 2.016 96 A HA 0.014 4.334 4.320 0.000 0.000 0.217 96 A C 2.235 179.812 177.584 -0.011 0.000 1.162 96 A CA 0.907 52.937 52.037 -0.013 0.000 0.662 96 A CB -0.195 18.801 19.000 -0.007 0.000 0.812 96 A HN 0.160 nan 8.150 nan 0.000 0.450 97 K N 0.541 120.931 120.400 -0.015 0.000 1.995 97 K HA -0.093 4.227 4.320 0.000 0.000 0.207 97 K C 1.680 178.271 176.600 -0.016 0.000 1.041 97 K CA 1.477 57.757 56.287 -0.012 0.000 0.942 97 K CB -0.855 31.637 32.500 -0.012 0.000 0.731 97 K HN 0.810 nan 8.250 nan 0.000 0.439 98 Q N 1.169 120.957 119.800 -0.020 0.000 2.283 98 Q HA 0.342 4.682 4.340 0.000 0.000 0.223 98 Q C -0.056 175.932 176.000 -0.020 0.000 0.918 98 Q CA -0.267 55.524 55.803 -0.021 0.000 0.952 98 Q CB -0.163 28.562 28.738 -0.021 0.000 1.030 98 Q HN 0.079 nan 8.270 nan 0.000 0.452 99 A N 1.156 123.965 122.820 -0.019 0.000 2.296 99 A HA 0.199 4.519 4.320 0.000 0.000 0.264 99 A C 0.890 178.464 177.584 -0.018 0.000 1.097 99 A CA -0.535 51.492 52.037 -0.016 0.000 0.811 99 A CB 0.436 19.428 19.000 -0.013 0.000 1.072 99 A HN 0.535 nan 8.150 nan 0.000 0.495 100 R N 0.309 120.799 120.500 -0.015 0.000 2.261 100 R HA -0.131 4.209 4.340 0.000 0.000 0.236 100 R C 1.743 178.032 176.300 -0.018 0.000 1.141 100 R CA 1.506 57.596 56.100 -0.015 0.000 1.001 100 R CB -0.362 29.931 30.300 -0.012 0.000 0.866 100 R HN 0.808 nan 8.270 nan 0.000 0.468 101 S N 0.274 115.963 115.700 -0.018 0.000 2.603 101 S HA -0.038 4.432 4.470 0.000 0.000 0.229 101 S C 1.336 175.917 174.600 -0.032 0.000 0.972 101 S CA 0.648 58.835 58.200 -0.021 0.000 0.935 101 S CB -0.079 63.111 63.200 -0.016 0.000 0.769 101 S HN 0.494 nan 8.310 nan 0.000 0.536 102 R N -1.148 119.330 120.500 -0.037 0.000 3.218 102 R HA 0.300 4.640 4.340 0.000 0.000 0.043 102 R C 1.408 177.677 176.300 -0.050 0.000 0.800 102 R CA 0.143 56.209 56.100 -0.058 0.000 2.748 102 R CB -1.262 28.993 30.300 -0.075 0.000 1.285 102 R HN 0.406 nan 8.270 nan 0.000 0.496 103 G N 3.085 111.863 108.800 -0.037 0.000 2.629 103 G HA2 -0.426 3.534 3.960 0.000 0.000 0.313 103 G HA3 -0.426 3.534 3.960 0.000 0.000 0.313 103 G C 0.283 175.166 174.900 -0.028 0.000 1.217 103 G CA 1.513 46.596 45.100 -0.028 0.000 0.994 103 G HN 0.867 nan 8.290 nan 0.000 0.549 104 M N -2.094 117.494 119.600 -0.020 0.000 7.318 104 M HA -0.144 4.336 4.480 0.000 0.000 0.157 104 M C 0.253 176.552 176.300 -0.001 0.000 0.481 104 M CA 1.007 56.302 55.300 -0.009 0.000 1.311 104 M CB -0.911 31.681 32.600 -0.013 0.000 0.422 104 M HN 1.454 nan 8.290 nan 0.000 0.190 105 T N 5.409 119.969 114.554 0.009 0.000 2.708 105 T HA 0.224 4.574 4.350 0.000 0.000 0.271 105 T C -2.275 172.430 174.700 0.007 0.000 0.985 105 T CA -0.239 61.866 62.100 0.008 0.000 1.229 105 T CB -0.652 68.225 68.868 0.016 0.000 0.934 105 T HN 0.345 nan 8.240 nan 0.000 0.522 106 P HA 0.296 nan 4.420 nan 0.000 0.277 106 P C -0.811 176.474 177.300 -0.025 0.000 1.240 106 P CA -0.488 62.604 63.100 -0.015 0.000 0.798 106 P CB 0.882 32.568 31.700 -0.022 0.000 0.979 107 T N 2.336 116.864 114.554 -0.045 0.000 3.348 107 T HA 0.357 4.707 4.350 0.000 0.000 0.328 107 T C 0.230 174.848 174.700 -0.135 0.000 0.913 107 T CA -0.368 61.687 62.100 -0.076 0.000 1.043 107 T CB -0.109 68.720 68.868 -0.065 0.000 1.021 107 T HN 0.225 nan 8.240 nan 0.000 0.461 108 I N 2.282 122.775 120.570 -0.128 0.000 2.575 108 I HA 0.573 4.743 4.170 0.000 0.000 0.285 108 I C 0.573 176.551 176.117 -0.232 0.000 1.085 108 I CA -0.376 60.831 61.300 -0.155 0.000 1.403 108 I CB 0.808 38.744 38.000 -0.106 0.000 1.409 108 I HN 0.702 nan 8.210 nan 0.000 0.557 109 A N 7.234 129.877 122.820 -0.296 0.000 2.569 109 A HA 0.619 4.939 4.320 0.000 0.000 0.282 109 A C -1.020 176.455 177.584 -0.182 0.000 1.165 109 A CA -0.499 51.317 52.037 -0.369 0.000 0.747 109 A CB 0.453 18.872 19.000 -0.968 0.000 1.215 109 A HN 0.515 nan 8.150 nan 0.000 0.431 110 L N 2.969 124.136 121.223 -0.093 0.000 2.295 110 L HA 0.309 4.649 4.340 0.000 0.000 0.288 110 L C 0.673 177.554 176.870 0.018 0.000 1.079 110 L CA 0.521 55.343 54.840 -0.030 0.000 0.830 110 L CB 0.579 42.618 42.059 -0.032 0.000 1.200 110 L HN 0.720 nan 8.230 nan 0.000 0.438 111 L N 2.141 123.402 121.223 0.063 0.000 2.728 111 L HA 0.139 4.479 4.340 0.000 0.000 0.235 111 L C 0.812 177.718 176.870 0.059 0.000 1.197 111 L CA -0.292 54.599 54.840 0.086 0.000 0.992 111 L CB -0.686 41.457 42.059 0.140 0.000 1.263 111 L HN 0.691 nan 8.230 nan 0.000 0.484 112 T N -3.027 111.554 114.554 0.045 0.000 2.934 112 T HA 0.023 4.373 4.350 0.000 0.000 0.306 112 T C -0.146 174.575 174.700 0.034 0.000 1.042 112 T CA -0.499 61.627 62.100 0.044 0.000 1.145 112 T CB 1.171 70.060 68.868 0.034 0.000 0.982 112 T HN 0.060 nan 8.240 nan 0.000 0.544 113 D N 1.609 122.029 120.400 0.034 0.000 2.233 113 D HA 0.563 5.203 4.640 0.000 0.000 0.240 113 D C 0.849 177.165 176.300 0.026 0.000 1.074 113 D CA 1.060 55.073 54.000 0.022 0.000 0.838 113 D CB 0.532 41.336 40.800 0.007 0.000 1.124 113 D HN 1.104 nan 8.370 nan 0.000 0.475 114 G N 3.149 111.965 108.800 0.027 0.000 2.693 114 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 114 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 114 G C 0.118 175.035 174.900 0.028 0.000 1.354 114 G CA -0.320 44.797 45.100 0.028 0.000 0.873 114 G HN 0.692 nan 8.290 nan 0.000 0.562 115 R N -0.362 120.154 120.500 0.026 0.000 2.745 115 R HA 0.544 4.884 4.340 0.000 0.000 0.251 115 R C 0.808 177.123 176.300 0.026 0.000 1.257 115 R CA 0.134 56.248 56.100 0.024 0.000 1.102 115 R CB -0.130 30.182 30.300 0.021 0.000 1.151 115 R HN 1.171 nan 8.270 nan 0.000 0.571 116 G N -0.457 108.357 108.800 0.023 0.000 2.666 116 G HA2 0.132 4.092 3.960 0.000 0.000 0.303 116 G HA3 0.132 4.092 3.960 0.000 0.000 0.303 116 G C -0.325 174.589 174.900 0.024 0.000 1.412 116 G CA -0.587 44.529 45.100 0.027 0.000 0.979 116 G HN 0.372 nan 8.290 nan 0.000 0.507 117 N N 0.942 119.660 118.700 0.030 0.000 2.188 117 N HA -0.034 4.706 4.740 0.000 0.000 0.184 117 N C 0.923 176.446 175.510 0.022 0.000 1.018 117 N CA 0.772 53.838 53.050 0.026 0.000 0.858 117 N CB 0.061 38.566 38.487 0.029 0.000 0.989 117 N HN 0.539 nan 8.380 nan 0.000 0.426 118 I N 1.312 121.897 120.570 0.024 0.000 2.325 118 I HA 0.225 4.395 4.170 0.000 0.000 0.291 118 I C 0.450 176.573 176.117 0.009 0.000 1.019 118 I CA -0.817 60.494 61.300 0.017 0.000 1.302 118 I CB 1.167 39.179 38.000 0.020 0.000 1.401 118 I HN -0.040 nan 8.210 nan 0.000 0.485 119 A N 6.657 129.481 122.820 0.006 0.000 2.520 119 A HA 0.210 4.530 4.320 0.000 0.000 0.235 119 A C 0.992 178.574 177.584 -0.004 0.000 1.065 119 A CA 0.125 52.163 52.037 0.002 0.000 0.764 119 A CB 0.358 19.360 19.000 0.002 0.000 1.002 119 A HN 0.851 nan 8.150 nan 0.000 0.502 120 L N 0.391 121.611 121.223 -0.006 0.000 2.051 120 L HA 0.018 4.358 4.340 0.000 0.000 0.202 120 L C 1.549 178.412 176.870 -0.012 0.000 1.097 120 L CA 1.287 56.120 54.840 -0.012 0.000 0.762 120 L CB -0.914 41.138 42.059 -0.013 0.000 0.913 120 L HN 0.925 nan 8.230 nan 0.000 0.447 121 D N -0.431 119.963 120.400 -0.009 0.000 4.511 121 D HA -0.342 4.298 4.640 0.000 0.000 0.301 121 D C 1.521 177.814 176.300 -0.011 0.000 0.469 121 D CA 2.215 56.210 54.000 -0.009 0.000 1.195 121 D CB -1.497 39.300 40.800 -0.006 0.000 0.683 121 D HN 0.463 nan 8.370 nan 0.000 0.319 122 G N -0.991 107.802 108.800 -0.012 0.000 2.446 122 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 122 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 122 G C 1.540 176.430 174.900 -0.017 0.000 1.168 122 G CA 3.120 48.212 45.100 -0.013 0.000 0.771 122 G HN 0.629 nan 8.290 nan 0.000 0.551 123 T N -0.171 114.370 114.554 -0.021 0.000 2.720 123 T HA 0.058 4.408 4.350 0.000 0.000 0.268 123 T C 2.578 177.262 174.700 -0.027 0.000 1.037 123 T CA 1.908 63.992 62.100 -0.028 0.000 1.144 123 T CB -0.534 68.313 68.868 -0.035 0.000 0.864 123 T HN 0.421 nan 8.240 nan 0.000 0.444 124 A N 2.650 125.456 122.820 -0.022 0.000 1.940 124 A HA -0.167 4.153 4.320 0.000 0.000 0.219 124 A C 2.449 180.022 177.584 -0.019 0.000 1.176 124 A CA 1.745 53.769 52.037 -0.021 0.000 0.631 124 A CB -0.813 18.177 19.000 -0.016 0.000 0.814 124 A HN 0.657 nan 8.150 nan 0.000 0.446 125 N N -1.067 117.623 118.700 -0.017 0.000 2.300 125 N HA -0.098 4.642 4.740 0.000 0.000 0.179 125 N C 1.853 177.352 175.510 -0.018 0.000 1.016 125 N CA 0.931 53.972 53.050 -0.016 0.000 0.876 125 N CB -0.173 38.306 38.487 -0.013 0.000 0.979 125 N HN 0.543 nan 8.380 nan 0.000 0.432 126 R N 1.761 122.249 120.500 -0.020 0.000 2.280 126 R HA -0.034 4.306 4.340 0.000 0.000 0.207 126 R C 1.848 178.132 176.300 -0.026 0.000 1.043 126 R CA 0.361 56.448 56.100 -0.022 0.000 1.006 126 R CB 0.098 30.383 30.300 -0.024 0.000 0.885 126 R HN 0.138 nan 8.270 nan 0.000 0.467 127 E N 1.360 121.544 120.200 -0.027 0.000 2.114 127 E HA -0.252 4.098 4.350 0.000 0.000 0.199 127 E C 1.704 178.287 176.600 -0.028 0.000 1.008 127 E CA 1.495 57.876 56.400 -0.031 0.000 0.810 127 E CB -0.219 29.464 29.700 -0.030 0.000 0.739 127 E HN 0.458 nan 8.360 nan 0.000 0.456 128 L N 0.134 121.343 121.223 -0.023 0.000 2.270 128 L HA -0.232 4.108 4.340 0.000 0.000 0.217 128 L C 2.602 179.459 176.870 -0.021 0.000 1.107 128 L CA 1.036 55.863 54.840 -0.020 0.000 0.772 128 L CB -0.581 41.468 42.059 -0.017 0.000 0.902 128 L HN 0.134 nan 8.230 nan 0.000 0.439 129 A N -0.177 122.630 122.820 -0.022 0.000 1.968 129 A HA -0.007 4.313 4.320 0.000 0.000 0.217 129 A C 2.326 179.896 177.584 -0.024 0.000 1.169 129 A CA 1.618 53.642 52.037 -0.022 0.000 0.638 129 A CB -0.575 18.411 19.000 -0.023 0.000 0.812 129 A HN 0.440 nan 8.150 nan 0.000 0.446 130 G N -1.888 106.894 108.800 -0.029 0.000 2.724 130 G HA2 0.391 4.351 3.960 0.000 0.000 0.205 130 G HA3 0.391 4.351 3.960 0.000 0.000 0.205 130 G C 0.151 175.031 174.900 -0.033 0.000 1.112 130 G CA 0.516 45.597 45.100 -0.033 0.000 0.793 130 G HN 0.509 nan 8.290 nan 0.000 0.526 131 E N -1.312 118.868 120.200 -0.033 0.000 8.964 131 E HA -0.175 4.175 4.350 0.000 0.000 0.468 131 E C -0.496 176.079 176.600 -0.041 0.000 1.286 131 E CA 0.326 56.707 56.400 -0.032 0.000 2.235 131 E CB -0.344 29.341 29.700 -0.025 0.000 1.018 131 E HN 0.204 nan 8.360 nan 0.000 0.273 132 Q N -3.035 116.742 119.800 -0.038 0.000 2.451 132 Q HA -0.240 4.100 4.340 0.000 0.000 0.305 132 Q C -0.565 175.396 176.000 -0.064 0.000 1.345 132 Q CA 1.438 57.214 55.803 -0.046 0.000 0.854 132 Q CB -2.165 26.547 28.738 -0.044 0.000 1.162 132 Q HN 0.637 nan 8.270 nan 0.000 0.440 133 A N 1.125 123.910 122.820 -0.059 0.000 2.544 133 A HA 0.415 4.735 4.320 0.000 0.000 0.301 133 A C 0.937 178.482 177.584 -0.066 0.000 1.368 133 A CA 0.409 52.404 52.037 -0.070 0.000 1.045 133 A CB -0.030 18.936 19.000 -0.057 0.000 1.129 133 A HN 0.366 nan 8.150 nan 0.000 0.540 134 T N -0.009 114.492 114.554 -0.088 0.000 2.904 134 T HA 0.556 4.906 4.350 0.000 0.000 0.290 134 T C -0.204 174.462 174.700 -0.056 0.000 1.018 134 T CA -0.589 61.469 62.100 -0.070 0.000 1.075 134 T CB 1.169 69.986 68.868 -0.085 0.000 0.986 134 T HN 0.499 nan 8.240 nan 0.000 0.523 135 K N 1.889 122.270 120.400 -0.032 0.000 2.535 135 K HA 0.497 4.817 4.320 0.000 0.000 0.253 135 K C -1.436 175.161 176.600 -0.006 0.000 0.953 135 K CA -0.770 55.505 56.287 -0.019 0.000 0.863 135 K CB 1.230 33.720 32.500 -0.016 0.000 1.111 135 K HN 0.542 nan 8.250 nan 0.000 0.431 136 V N 4.177 124.094 119.914 0.007 0.000 2.353 136 V HA 0.365 4.485 4.120 0.000 0.000 0.264 136 V C 0.388 176.486 176.094 0.005 0.000 1.049 136 V CA -0.707 61.601 62.300 0.013 0.000 0.896 136 V CB 0.782 32.630 31.823 0.042 0.000 1.025 136 V HN 0.884 nan 8.190 nan 0.000 0.475 137 A N 6.902 129.716 122.820 -0.010 0.000 3.051 137 A HA 0.206 4.526 4.320 0.000 0.000 0.275 137 A C 0.775 178.359 177.584 0.001 0.000 1.900 137 A CA -0.084 51.950 52.037 -0.005 0.000 1.496 137 A CB -0.619 18.372 19.000 -0.015 0.000 1.013 137 A HN 0.790 nan 8.150 nan 0.000 0.611 138 R N 0.924 121.433 120.500 0.014 0.000 2.390 138 R HA 0.431 4.771 4.340 0.000 0.000 0.291 138 R C 0.386 176.711 176.300 0.042 0.000 1.070 138 R CA 0.461 56.572 56.100 0.018 0.000 1.014 138 R CB 1.099 31.402 30.300 0.006 0.000 1.007 138 R HN 0.550 nan 8.270 nan 0.000 0.466 139 A N 4.179 127.040 122.820 0.068 0.000 2.674 139 A HA 0.142 4.462 4.320 0.000 0.000 0.286 139 A C 1.134 178.754 177.584 0.060 0.000 0.980 139 A CA -0.411 51.677 52.037 0.085 0.000 1.028 139 A CB 0.185 19.279 19.000 0.158 0.000 1.199 139 A HN 0.561 nan 8.150 nan 0.000 0.499 140 I N -0.335 120.232 120.570 -0.006 0.000 2.208 140 I HA -0.188 3.982 4.170 0.000 0.000 0.245 140 I C 2.406 178.507 176.117 -0.027 0.000 1.097 140 I CA 1.603 62.850 61.300 -0.089 0.000 1.363 140 I CB -1.076 36.825 38.000 -0.165 0.000 1.051 140 I HN 0.491 nan 8.210 nan 0.000 0.413 141 R N 1.676 122.173 120.500 -0.005 0.000 2.115 141 R HA 0.065 4.405 4.340 0.000 0.000 0.226 141 R C 1.880 178.198 176.300 0.031 0.000 1.100 141 R CA 1.433 57.539 56.100 0.011 0.000 0.980 141 R CB -0.496 29.810 30.300 0.009 0.000 0.875 141 R HN 0.310 nan 8.270 nan 0.000 0.445 142 A N -0.656 122.188 122.820 0.040 0.000 2.307 142 A HA 0.160 4.480 4.320 0.000 0.000 0.218 142 A C 1.424 179.043 177.584 0.058 0.000 1.228 142 A CA 0.329 52.392 52.037 0.044 0.000 0.857 142 A CB -0.219 18.806 19.000 0.041 0.000 0.897 142 A HN 0.298 nan 8.150 nan 0.000 0.495 143 S N -0.283 115.472 115.700 0.093 0.000 2.493 143 S HA -0.053 4.417 4.470 0.000 0.000 0.243 143 S C 1.516 176.168 174.600 0.087 0.000 0.991 143 S CA 1.142 59.426 58.200 0.141 0.000 0.957 143 S CB -0.031 63.350 63.200 0.302 0.000 0.756 143 S HN 0.763 nan 8.310 nan 0.000 0.521 144 G N 0.896 109.732 108.800 0.059 0.000 3.519 144 G HA2 0.436 4.396 3.960 0.000 0.000 0.269 144 G HA3 0.436 4.396 3.960 0.000 0.000 0.269 144 G C 0.013 174.923 174.900 0.018 0.000 1.028 144 G CA -0.349 44.772 45.100 0.035 0.000 0.809 144 G HN 0.378 nan 8.290 nan 0.000 0.521 145 M N -1.508 118.101 119.600 0.014 0.000 2.426 145 M HA 0.435 4.915 4.480 0.000 0.000 0.289 145 M C -3.546 172.753 176.300 -0.001 0.000 1.168 145 M CA -2.507 52.797 55.300 0.006 0.000 0.933 145 M CB 0.799 33.405 32.600 0.010 0.000 1.750 145 M HN -0.238 nan 8.290 nan 0.000 0.494 146 P HA 0.246 nan 4.420 nan 0.000 0.258 146 P C 0.648 177.948 177.300 -0.001 0.000 1.214 146 P CA 0.475 63.567 63.100 -0.012 0.000 0.872 146 P CB 0.295 31.988 31.700 -0.011 0.000 0.890 147 A N 3.923 126.745 122.820 0.003 0.000 1.841 147 A HA -0.168 4.152 4.320 0.000 0.000 0.216 147 A C 1.773 179.367 177.584 0.017 0.000 1.199 147 A CA 2.234 54.281 52.037 0.017 0.000 0.621 147 A CB -1.134 17.886 19.000 0.034 0.000 0.835 147 A HN 0.362 nan 8.150 nan 0.000 0.445 148 V N -1.066 118.858 119.914 0.017 0.000 0.643 148 V HA -0.479 3.641 4.120 0.000 0.000 0.092 148 V C 1.984 178.089 176.094 0.020 0.000 1.388 148 V CA 2.656 64.966 62.300 0.016 0.000 3.247 148 V CB -1.656 30.173 31.823 0.010 0.000 0.496 148 V HN 0.600 nan 8.190 nan 0.000 0.497 149 I N 0.034 120.614 120.570 0.017 0.000 2.208 149 I HA -0.246 3.924 4.170 0.000 0.000 0.245 149 I C 2.264 178.393 176.117 0.020 0.000 1.097 149 I CA 2.427 63.737 61.300 0.016 0.000 1.363 149 I CB -0.341 37.667 38.000 0.014 0.000 1.051 149 I HN 0.478 nan 8.210 nan 0.000 0.413 150 I N 1.014 121.599 120.570 0.024 0.000 2.163 150 I HA -0.325 3.845 4.170 0.000 0.000 0.243 150 I C 2.021 178.158 176.117 0.033 0.000 1.085 150 I CA 1.825 63.142 61.300 0.029 0.000 1.347 150 I CB -0.676 37.344 38.000 0.034 0.000 1.044 150 I HN 0.239 nan 8.210 nan 0.000 0.408 151 D N 0.511 120.936 120.400 0.041 0.000 2.116 151 D HA -0.180 4.460 4.640 0.000 0.000 0.193 151 D C 2.093 178.412 176.300 0.031 0.000 0.998 151 D CA 1.842 55.870 54.000 0.046 0.000 0.836 151 D CB -0.340 40.494 40.800 0.056 0.000 0.951 151 D HN 0.253 nan 8.370 nan 0.000 0.449 152 T N -0.285 114.284 114.554 0.025 0.000 2.915 152 T HA -0.066 4.284 4.350 0.000 0.000 0.269 152 T C 1.913 176.622 174.700 0.015 0.000 1.071 152 T CA 1.165 63.276 62.100 0.018 0.000 1.132 152 T CB -0.203 68.674 68.868 0.015 0.000 0.878 152 T HN 0.226 nan 8.240 nan 0.000 0.479 153 A N 0.877 123.706 122.820 0.016 0.000 2.072 153 A HA 0.159 4.479 4.320 0.000 0.000 0.216 153 A C 2.176 179.767 177.584 0.012 0.000 1.156 153 A CA 0.656 52.701 52.037 0.013 0.000 0.701 153 A CB -0.285 18.724 19.000 0.015 0.000 0.816 153 A HN 0.282 nan 8.150 nan 0.000 0.458 154 M N -0.638 118.972 119.600 0.016 0.000 2.287 154 M HA 0.064 4.544 4.480 0.000 0.000 0.266 154 M C 2.071 178.376 176.300 0.008 0.000 1.079 154 M CA 0.924 56.232 55.300 0.014 0.000 1.146 154 M CB -1.065 31.547 32.600 0.021 0.000 1.374 154 M HN 0.396 nan 8.290 nan 0.000 0.435 155 R N 0.584 121.090 120.500 0.010 0.000 2.088 155 R HA -0.095 4.245 4.340 0.000 0.000 0.232 155 R C -1.144 175.157 176.300 0.001 0.000 1.136 155 R CA 1.187 57.291 56.100 0.006 0.000 0.926 155 R CB -1.940 28.366 30.300 0.009 0.000 0.837 155 R HN 0.257 nan 8.270 nan 0.000 0.429 156 P HA 0.043 nan 4.420 nan 0.000 0.241 156 P C -1.016 176.280 177.300 -0.007 0.000 1.760 156 P CA 0.827 63.925 63.100 -0.003 0.000 1.081 156 P CB -0.036 31.663 31.700 -0.002 0.000 1.975 157 N N 0.434 119.128 118.700 -0.010 0.000 2.559 157 N HA 0.150 4.890 4.740 0.000 0.000 0.247 157 N C -1.765 173.732 175.510 -0.021 0.000 1.063 157 N CA -0.158 52.883 53.050 -0.015 0.000 0.876 157 N CB -0.331 38.147 38.487 -0.015 0.000 1.608 157 N HN 0.292 nan 8.380 nan 0.000 0.467 158 P HA 0.160 nan 4.420 nan 0.000 0.275 158 P C -0.424 176.863 177.300 -0.022 0.000 1.270 158 P CA 0.009 63.094 63.100 -0.025 0.000 0.791 158 P CB 0.642 32.328 31.700 -0.022 0.000 1.089 159 A N 0.007 122.813 122.820 -0.023 0.000 2.768 159 A HA 0.336 4.656 4.320 0.000 0.000 0.239 159 A C -0.007 177.568 177.584 -0.015 0.000 1.794 159 A CA -0.485 51.540 52.037 -0.020 0.000 0.853 159 A CB -0.919 18.068 19.000 -0.021 0.000 1.725 159 A HN 0.489 nan 8.150 nan 0.000 0.648 160 L N 0.104 121.319 121.223 -0.014 0.000 2.578 160 L HA 0.146 4.486 4.340 0.000 0.000 0.279 160 L C -0.505 176.359 176.870 -0.011 0.000 1.227 160 L CA 0.298 55.131 54.840 -0.011 0.000 0.900 160 L CB -0.204 41.849 42.059 -0.010 0.000 1.144 160 L HN 0.479 nan 8.230 nan 0.000 0.496 161 V N 2.461 122.369 119.914 -0.009 0.000 4.394 161 V HA -0.221 3.899 4.120 0.000 0.000 0.413 161 V C 0.649 176.737 176.094 -0.010 0.000 0.674 161 V CA 0.833 63.128 62.300 -0.008 0.000 1.706 161 V CB -1.360 30.458 31.823 -0.008 0.000 2.080 161 V HN 0.954 nan 8.190 nan 0.000 0.482 162 D N 2.894 123.289 120.400 -0.009 0.000 2.084 162 D HA -0.107 4.533 4.640 0.000 0.000 0.196 162 D C 1.955 178.249 176.300 -0.010 0.000 0.985 162 D CA 1.705 55.700 54.000 -0.010 0.000 0.826 162 D CB 0.002 40.798 40.800 -0.007 0.000 0.978 162 D HN 0.644 nan 8.370 nan 0.000 0.456 163 L N 0.663 121.882 121.223 -0.007 0.000 2.064 163 L HA -0.265 4.075 4.340 0.000 0.000 0.216 163 L C 2.126 178.990 176.870 -0.010 0.000 1.077 163 L CA 1.312 56.148 54.840 -0.008 0.000 0.766 163 L CB -0.662 41.393 42.059 -0.006 0.000 0.890 163 L HN 0.086 nan 8.230 nan 0.000 0.435 164 A N -0.750 122.064 122.820 -0.010 0.000 2.261 164 A HA 0.030 4.350 4.320 0.000 0.000 0.208 164 A C 1.936 179.513 177.584 -0.012 0.000 1.223 164 A CA 0.562 52.593 52.037 -0.011 0.000 0.833 164 A CB -0.300 18.694 19.000 -0.009 0.000 0.830 164 A HN 0.470 nan 8.150 nan 0.000 0.483 165 R N -1.636 118.856 120.500 -0.013 0.000 2.637 165 R HA 0.034 4.374 4.340 0.000 0.000 0.262 165 R C -0.056 176.235 176.300 -0.015 0.000 0.959 165 R CA 0.762 56.852 56.100 -0.016 0.000 1.061 165 R CB 0.191 30.477 30.300 -0.024 0.000 1.610 165 R HN 0.412 nan 8.270 nan 0.000 0.548 166 T N 0.879 115.424 114.554 -0.014 0.000 3.781 166 T HA 0.310 4.660 4.350 0.000 0.000 0.286 166 T C 0.435 175.124 174.700 -0.018 0.000 1.277 166 T CA -0.174 61.917 62.100 -0.014 0.000 1.136 166 T CB -0.006 68.855 68.868 -0.011 0.000 1.202 166 T HN -0.159 nan 8.240 nan 0.000 0.884 167 M N 3.177 122.768 119.600 -0.015 0.000 2.184 167 M HA 0.277 4.757 4.480 0.000 0.000 0.351 167 M C 0.418 176.691 176.300 -0.044 0.000 1.395 167 M CA -0.894 54.394 55.300 -0.020 0.000 1.117 167 M CB 0.094 32.695 32.600 0.002 0.000 1.708 167 M HN 0.526 nan 8.290 nan 0.000 0.468 168 D N 2.922 123.272 120.400 -0.083 0.000 2.382 168 D HA 0.437 5.077 4.640 0.000 0.000 0.240 168 D C -0.502 175.704 176.300 -0.158 0.000 1.146 168 D CA 0.113 54.008 54.000 -0.174 0.000 0.897 168 D CB 0.813 41.442 40.800 -0.285 0.000 1.197 168 D HN 0.713 nan 8.370 nan 0.000 0.432 169 A N 2.716 125.419 122.820 -0.194 0.000 3.426 169 A HA 0.132 4.452 4.320 0.000 0.000 0.222 169 A C 0.264 177.844 177.584 -0.007 0.000 1.090 169 A CA -0.512 51.479 52.037 -0.078 0.000 1.026 169 A CB -0.401 18.584 19.000 -0.025 0.000 1.342 169 A HN 0.642 nan 8.150 nan 0.000 0.695 170 H N -0.583 118.532 119.070 0.074 0.000 2.460 170 H HA -0.078 4.478 4.556 0.000 0.000 0.297 170 H C -0.107 175.322 175.328 0.167 0.000 1.103 170 H CA 2.097 58.203 56.048 0.097 0.000 1.292 170 H CB 0.018 29.836 29.762 0.093 0.000 1.376 170 H HN 0.681 nan 8.280 nan 0.000 0.531 171 Y N -1.426 118.944 120.300 0.116 0.000 2.552 171 Y HA 0.184 4.734 4.550 0.000 0.000 0.337 171 Y C 0.744 176.668 175.900 0.040 0.000 1.094 171 Y CA -0.838 57.303 58.100 0.069 0.000 1.028 171 Y CB 0.942 39.441 38.460 0.064 0.000 1.321 171 Y HN -0.244 nan 8.280 nan 0.000 0.456 172 I N 2.519 122.979 120.570 -0.182 0.000 2.657 172 I HA -0.267 3.903 4.170 0.000 0.000 0.261 172 I C 2.067 178.239 176.117 0.091 0.000 1.212 172 I CA 1.554 62.818 61.300 -0.060 0.000 1.453 172 I CB -0.479 37.432 38.000 -0.148 0.000 1.092 172 I HN 0.751 nan 8.210 nan 0.000 0.452 173 A N 1.131 124.117 122.820 0.276 0.000 2.070 173 A HA -0.104 4.216 4.320 0.000 0.000 0.220 173 A C 2.285 179.940 177.584 0.118 0.000 1.159 173 A CA 1.257 53.418 52.037 0.206 0.000 0.656 173 A CB -0.472 18.665 19.000 0.228 0.000 0.800 173 A HN 0.427 nan 8.150 nan 0.000 0.453 174 L N -1.012 120.280 121.223 0.115 0.000 2.049 174 L HA -0.039 4.301 4.340 0.000 0.000 0.203 174 L C -0.399 176.496 176.870 0.041 0.000 1.074 174 L CA 0.889 55.769 54.840 0.066 0.000 0.749 174 L CB -1.588 40.503 42.059 0.054 0.000 0.907 174 L HN 0.137 nan 8.230 nan 0.000 0.439 175 P HA -0.246 nan 4.420 nan 0.000 0.218 175 P C 1.279 178.590 177.300 0.019 0.000 1.154 175 P CA 1.735 64.848 63.100 0.022 0.000 0.872 175 P CB -0.164 31.545 31.700 0.014 0.000 0.790 176 R N -0.553 119.956 120.500 0.016 0.000 2.105 176 R HA -0.091 4.249 4.340 0.000 0.000 0.239 176 R C 2.083 178.392 176.300 0.015 0.000 1.135 176 R CA 1.877 57.981 56.100 0.006 0.000 0.967 176 R CB -1.488 28.817 30.300 0.008 0.000 0.861 176 R HN 0.097 nan 8.270 nan 0.000 0.442 177 A N 1.411 124.247 122.820 0.028 0.000 1.861 177 A HA -0.082 4.238 4.320 0.000 0.000 0.212 177 A C 2.359 179.976 177.584 0.054 0.000 1.199 177 A CA 1.398 53.458 52.037 0.037 0.000 0.613 177 A CB -1.013 18.008 19.000 0.036 0.000 0.846 177 A HN 0.567 nan 8.150 nan 0.000 0.446 178 T N -1.558 113.022 114.554 0.043 0.000 2.977 178 T HA 0.050 4.400 4.350 0.000 0.000 0.271 178 T C 1.770 176.509 174.700 0.066 0.000 1.105 178 T CA 1.342 63.468 62.100 0.044 0.000 1.116 178 T CB -0.576 68.306 68.868 0.024 0.000 0.878 178 T HN 0.616 nan 8.240 nan 0.000 0.509 179 A N 1.802 124.659 122.820 0.061 0.000 2.009 179 A HA -0.294 4.026 4.320 0.000 0.000 0.222 179 A C 2.182 179.833 177.584 0.112 0.000 1.175 179 A CA 2.225 54.298 52.037 0.060 0.000 0.651 179 A CB -1.192 17.815 19.000 0.013 0.000 0.815 179 A HN 0.713 nan 8.150 nan 0.000 0.459 180 H N 0.379 119.449 119.070 -0.001 0.000 2.253 180 H HA -0.089 4.467 4.556 0.000 0.000 0.296 180 H C 1.866 177.201 175.328 0.011 0.000 1.074 180 H CA 2.259 58.306 56.048 -0.001 0.000 1.263 180 H CB -0.392 29.369 29.762 -0.002 0.000 1.363 180 H HN 0.523 nan 8.280 nan 0.000 0.489 181 K N -0.329 120.097 120.400 0.043 0.000 2.097 181 K HA -0.134 4.186 4.320 0.000 0.000 0.206 181 K C 2.592 179.212 176.600 0.035 0.000 1.049 181 K CA 1.578 57.837 56.287 -0.047 0.000 0.933 181 K CB -0.076 32.380 32.500 -0.075 0.000 0.717 181 K HN 0.314 nan 8.250 nan 0.000 0.442 182 M N 0.517 120.159 119.600 0.069 0.000 2.065 182 M HA -0.210 4.270 4.480 0.000 0.000 0.259 182 M C 2.526 178.893 176.300 0.111 0.000 1.069 182 M CA 1.942 57.296 55.300 0.090 0.000 1.110 182 M CB -0.496 32.176 32.600 0.121 0.000 1.328 182 M HN 0.231 nan 8.290 nan 0.000 0.405 183 A N 0.297 123.194 122.820 0.127 0.000 1.902 183 A HA -0.183 4.137 4.320 0.000 0.000 0.217 183 A C 1.721 179.371 177.584 0.110 0.000 1.181 183 A CA 1.940 54.051 52.037 0.123 0.000 0.623 183 A CB -0.790 18.263 19.000 0.088 0.000 0.818 183 A HN 0.440 nan 8.150 nan 0.000 0.443 184 D N 0.037 120.508 120.400 0.119 0.000 2.106 184 D HA -0.144 4.496 4.640 0.000 0.000 0.191 184 D C 2.117 178.457 176.300 0.066 0.000 0.997 184 D CA 1.752 55.812 54.000 0.100 0.000 0.834 184 D CB -0.705 40.138 40.800 0.072 0.000 0.956 184 D HN 0.232 nan 8.370 nan 0.000 0.448 185 V N 1.321 121.262 119.914 0.046 0.000 2.295 185 V HA -0.230 3.890 4.120 0.000 0.000 0.246 185 V C 2.754 178.867 176.094 0.032 0.000 1.049 185 V CA 1.206 63.524 62.300 0.029 0.000 1.024 185 V CB -0.638 31.194 31.823 0.015 0.000 0.648 185 V HN 0.183 nan 8.190 nan 0.000 0.447 186 L N 0.442 121.690 121.223 0.043 0.000 2.043 186 L HA -0.164 4.176 4.340 0.000 0.000 0.212 186 L C 2.573 179.472 176.870 0.047 0.000 1.075 186 L CA 1.928 56.789 54.840 0.035 0.000 0.752 186 L CB -1.125 40.968 42.059 0.057 0.000 0.891 186 L HN 0.494 nan 8.230 nan 0.000 0.432 187 G N -0.855 107.987 108.800 0.071 0.000 2.404 187 G HA2 -0.115 3.845 3.960 0.000 0.000 0.213 187 G HA3 -0.115 3.845 3.960 0.000 0.000 0.213 187 G C 1.661 176.596 174.900 0.058 0.000 1.189 187 G CA 0.546 45.694 45.100 0.080 0.000 0.796 187 G HN 0.436 nan 8.290 nan 0.000 0.532 188 A N 0.612 123.464 122.820 0.052 0.000 2.216 188 A HA 0.539 4.859 4.320 0.000 0.000 0.214 188 A C 1.736 179.334 177.584 0.023 0.000 1.160 188 A CA 0.989 53.048 52.037 0.037 0.000 0.725 188 A CB -0.557 18.463 19.000 0.035 0.000 0.784 188 A HN 0.900 nan 8.150 nan 0.000 0.472 189 A N 0.292 123.124 122.820 0.020 0.000 2.513 189 A HA 0.438 4.758 4.320 0.000 0.000 0.274 189 A C 0.032 177.621 177.584 0.008 0.000 1.115 189 A CA 0.451 52.494 52.037 0.009 0.000 0.792 189 A CB -0.729 18.273 19.000 0.003 0.000 1.053 189 A HN 0.494 nan 8.150 nan 0.000 0.515 190 L N 2.930 124.156 121.223 0.005 0.000 2.502 190 L HA 0.257 4.597 4.340 0.000 0.000 0.249 190 L C 0.478 177.348 176.870 0.001 0.000 1.446 190 L CA 0.049 54.891 54.840 0.004 0.000 0.887 190 L CB 0.707 42.770 42.059 0.006 0.000 1.126 190 L HN 0.854 nan 8.230 nan 0.000 0.509 191 E N 0.809 121.008 120.200 -0.002 0.000 2.290 191 E HA 0.386 4.736 4.350 0.000 0.000 0.199 191 E C 0.591 177.189 176.600 -0.004 0.000 0.912 191 E CA 0.336 56.734 56.400 -0.004 0.000 0.924 191 E CB 1.076 30.772 29.700 -0.006 0.000 0.901 191 E HN 0.556 nan 8.360 nan 0.000 0.487 192 A N 0.000 122.817 122.820 -0.005 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 192 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486