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 2h6j_1_L DATA FIRST_RESID -44 DATA SEQUENCE NLSSFTDYLR GHAPELLXXX XXXXXXXXXX XXXXXXXXDL APHGXTTIVA DATA SEQUENCE LTYKGGVLLA GDRRATQGNL IASRDVEKVY VTDEYSAAGI AGTAGIAIEL DATA SEQUENCE VRLFAVELEH YEKIEGVPLT FDGKANRLAS MVRGNLGAAM QGLAVVPLLV DATA SEQUENCE GYDLDADDES RAGRIVSYDV VGGRYEERAG YHAVGSGSLA AKSALKKIYS DATA SEQUENCE PDSDEETALR AAIESLYDAA DDDSATGGPD LTRGIYPTAV TITQAGAVHV DATA SEQUENCE SEETTSELAR RIVA 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 -44 N HA 0.000 nan 4.740 nan 0.000 0.220 -44 N C 0.000 175.579 175.510 0.115 0.000 1.280 -44 N CA 0.000 53.136 53.050 0.144 0.000 0.885 -44 N CB 0.000 38.574 38.487 0.145 0.000 1.341 -43 L N -1.749 119.556 121.223 0.137 0.000 3.914 -43 L HA 0.740 5.080 4.340 0.000 0.000 0.382 -43 L C 1.402 178.393 176.870 0.202 0.000 1.274 -43 L CA 0.982 55.903 54.840 0.136 0.000 1.211 -43 L CB -0.979 41.151 42.059 0.117 0.000 1.447 -43 L HN 0.917 nan 8.230 nan 0.000 0.610 -42 S N -0.515 115.311 115.700 0.210 0.000 3.382 -42 S HA -0.135 4.335 4.470 0.000 0.000 0.293 -42 S C 0.606 175.464 174.600 0.430 0.000 1.262 -42 S CA 1.198 59.571 58.200 0.288 0.000 0.969 -42 S CB -1.789 61.485 63.200 0.124 0.000 1.136 -42 S HN 2.134 nan 8.310 nan 0.000 0.635 -41 S N 0.293 116.169 115.700 0.293 0.000 2.410 -41 S HA 0.563 5.033 4.470 0.000 0.000 0.304 -41 S C 0.706 175.384 174.600 0.131 0.000 1.095 -41 S CA -0.677 57.655 58.200 0.220 0.000 1.089 -41 S CB 0.213 63.495 63.200 0.137 0.000 0.968 -41 S HN 0.335 nan 8.310 nan 0.000 0.480 -40 F N 5.104 124.990 119.950 -0.107 0.000 2.095 -40 F HA -0.073 4.454 4.527 0.000 0.000 0.298 -40 F C 2.183 177.964 175.800 -0.032 0.000 1.104 -40 F CA 2.286 60.090 58.000 -0.326 0.000 1.232 -40 F CB -1.042 37.740 39.000 -0.364 0.000 0.987 -40 F HN 0.616 nan 8.300 nan 0.000 0.475 -39 T N 0.040 114.541 114.554 -0.087 0.000 2.544 -39 T HA -0.334 4.016 4.350 0.000 0.000 0.264 -39 T C 1.555 176.162 174.700 -0.156 0.000 1.096 -39 T CA 2.183 64.198 62.100 -0.142 0.000 1.181 -39 T CB -0.775 68.097 68.868 0.008 0.000 0.864 -39 T HN 0.412 nan 8.240 nan 0.000 0.415 -38 D N -0.600 119.769 120.400 -0.053 0.000 2.239 -38 D HA -0.166 4.474 4.640 0.000 0.000 0.202 -38 D C 1.672 177.945 176.300 -0.046 0.000 0.993 -38 D CA 0.986 54.964 54.000 -0.036 0.000 0.874 -38 D CB -0.209 40.605 40.800 0.023 0.000 0.922 -38 D HN 0.587 nan 8.370 nan 0.000 0.464 -37 Y N 0.406 120.613 120.300 -0.155 0.000 2.220 -37 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 -37 Y C 1.854 177.690 175.900 -0.107 0.000 1.129 -37 Y CA 1.305 59.361 58.100 -0.073 0.000 1.161 -37 Y CB -0.336 38.022 38.460 -0.169 0.000 0.997 -37 Y HN 0.002 nan 8.280 nan 0.000 0.522 -36 L N 0.258 121.263 121.223 -0.363 0.000 2.017 -36 L HA -0.261 4.079 4.340 0.000 0.000 0.208 -36 L C 3.035 179.723 176.870 -0.303 0.000 1.073 -36 L CA 1.829 56.449 54.840 -0.367 0.000 0.745 -36 L CB -1.285 40.585 42.059 -0.315 0.000 0.894 -36 L HN 0.257 nan 8.230 nan 0.000 0.432 -35 R N 0.590 120.950 120.500 -0.234 0.000 2.159 -35 R HA -0.216 4.124 4.340 0.000 0.000 0.252 -35 R C 2.151 178.307 176.300 -0.240 0.000 1.144 -35 R CA 2.258 58.246 56.100 -0.187 0.000 0.961 -35 R CB -2.291 27.928 30.300 -0.136 0.000 0.877 -35 R HN 0.590 nan 8.270 nan 0.000 0.444 -34 G N -2.458 106.134 108.800 -0.348 0.000 2.719 -34 G HA2 0.055 4.015 3.960 0.000 0.000 0.211 -34 G HA3 0.055 4.015 3.960 0.000 0.000 0.211 -34 G C 1.267 175.736 174.900 -0.718 0.000 1.140 -34 G CA 0.570 45.376 45.100 -0.491 0.000 0.790 -34 G HN 0.691 nan 8.290 nan 0.000 0.529 -33 H N -0.405 118.383 119.070 -0.469 0.000 2.885 -33 H HA 0.474 5.030 4.556 0.000 0.000 0.260 -33 H C 0.669 175.797 175.328 -0.334 0.000 0.985 -33 H CA 0.684 56.445 56.048 -0.479 0.000 1.210 -33 H CB 1.399 30.624 29.762 -0.896 0.000 1.466 -33 H HN 0.287 nan 8.280 nan 0.000 0.493 -32 A N 1.289 123.971 122.820 -0.231 0.000 3.200 -32 A HA 0.358 4.678 4.320 0.000 0.000 0.274 -32 A C -2.298 175.211 177.584 -0.125 0.000 1.220 -32 A CA -0.804 51.158 52.037 -0.125 0.000 0.904 -32 A CB 0.520 19.480 19.000 -0.067 0.000 1.415 -32 A HN -0.102 nan 8.150 nan 0.000 0.630 -31 P HA -0.025 nan 4.420 nan 0.000 0.218 -31 P C 1.414 178.675 177.300 -0.065 0.000 1.149 -31 P CA 1.982 65.022 63.100 -0.099 0.000 0.817 -31 P CB 0.295 31.938 31.700 -0.094 0.000 0.785 -30 E N -0.075 120.096 120.200 -0.049 0.000 2.412 -30 E HA -0.064 4.286 4.350 0.000 0.000 0.207 -30 E C 0.994 177.583 176.600 -0.019 0.000 1.252 -30 E CA 0.677 57.060 56.400 -0.029 0.000 1.004 -30 E CB -1.877 27.812 29.700 -0.018 0.000 1.027 -30 E HN 0.295 nan 8.360 nan 0.000 0.517 -29 L N -1.618 119.588 121.223 -0.028 0.000 3.358 -29 L HA 0.464 4.804 4.340 0.000 0.000 0.301 -29 L C 0.484 177.343 176.870 -0.017 0.000 1.276 -29 L CA -0.034 54.799 54.840 -0.012 0.000 1.028 -29 L CB 0.639 42.696 42.059 -0.004 0.000 1.421 -29 L HN 0.447 nan 8.230 nan 0.000 0.604 -5 L N -1.026 120.199 121.223 0.002 0.000 2.418 -5 L HA 0.839 5.179 4.340 0.000 0.000 0.218 -5 L C 1.498 178.369 176.870 0.003 0.000 1.125 -5 L CA 1.804 56.645 54.840 0.002 0.000 0.835 -5 L CB -0.682 41.378 42.059 0.002 0.000 0.953 -5 L HN 1.803 nan 8.230 nan 0.000 0.454 -4 A N -2.250 120.572 122.820 0.003 0.000 2.488 -4 A HA 0.671 4.991 4.320 0.000 0.000 0.295 -4 A C -1.516 176.071 177.584 0.006 0.000 1.045 -4 A CA -0.458 51.582 52.037 0.005 0.000 0.703 -4 A CB -0.143 18.860 19.000 0.005 0.000 1.271 -4 A HN 1.082 nan 8.150 nan 0.000 0.400 -3 P HA 0.338 nan 4.420 nan 0.000 0.207 -3 P C 0.489 177.795 177.300 0.010 0.000 0.945 -3 P CA 2.010 65.115 63.100 0.008 0.000 1.033 -3 P CB -1.357 30.349 31.700 0.011 0.000 1.023 -2 H N 0.891 119.965 119.070 0.008 0.000 2.355 -2 H HA 0.625 5.181 4.556 0.000 0.000 0.367 -2 H C 1.199 176.534 175.328 0.011 0.000 1.912 -2 H CA 0.207 56.260 56.048 0.008 0.000 1.424 -2 H CB 0.128 29.893 29.762 0.005 0.000 1.612 -2 H HN 0.888 nan 8.280 nan 0.000 0.557 2 T N 0.971 115.525 114.554 -0.000 0.000 2.889 2 T HA 0.760 5.110 4.350 0.000 0.000 0.291 2 T C 0.390 175.099 174.700 0.015 0.000 0.995 2 T CA 0.593 62.695 62.100 0.003 0.000 1.092 2 T CB 0.690 69.556 68.868 -0.004 0.000 0.954 2 T HN 1.694 nan 8.240 nan 0.000 0.506 3 I N 1.552 122.136 120.570 0.024 0.000 2.607 3 I HA 0.782 4.952 4.170 0.000 0.000 0.290 3 I C -0.467 175.682 176.117 0.053 0.000 1.129 3 I CA -1.142 60.184 61.300 0.044 0.000 1.042 3 I CB 1.367 39.403 38.000 0.060 0.000 1.242 3 I HN 0.645 nan 8.210 nan 0.000 0.421 4 V N 3.095 123.051 119.914 0.071 0.000 2.769 4 V HA 0.995 5.115 4.120 0.000 0.000 0.312 4 V C 0.514 176.687 176.094 0.131 0.000 1.058 4 V CA -0.654 61.704 62.300 0.097 0.000 0.952 4 V CB 1.386 33.265 31.823 0.093 0.000 1.019 4 V HN 1.981 nan 8.190 nan 0.000 0.445 5 A N 2.348 125.273 122.820 0.175 0.000 2.381 5 A HA 0.971 5.291 4.320 0.000 0.000 0.299 5 A C -0.760 176.966 177.584 0.236 0.000 1.049 5 A CA -0.287 51.868 52.037 0.197 0.000 0.715 5 A CB 1.494 20.618 19.000 0.205 0.000 1.222 5 A HN 1.955 nan 8.150 nan 0.000 0.428 6 L N 0.761 122.117 121.223 0.222 0.000 2.401 6 L HA 0.990 5.330 4.340 0.000 0.000 0.266 6 L C 0.150 177.161 176.870 0.234 0.000 0.991 6 L CA -0.642 54.348 54.840 0.251 0.000 0.818 6 L CB 1.111 43.312 42.059 0.237 0.000 1.321 6 L HN 0.802 nan 8.230 nan 0.000 0.413 7 T N 1.312 115.989 114.554 0.205 0.000 2.943 7 T HA 0.921 5.271 4.350 0.000 0.000 0.284 7 T C -0.785 174.033 174.700 0.197 0.000 1.015 7 T CA 0.410 62.559 62.100 0.082 0.000 1.042 7 T CB 1.219 70.126 68.868 0.063 0.000 1.055 7 T HN 1.550 nan 8.240 nan 0.000 0.500 8 Y N -2.457 117.885 120.300 0.070 0.000 2.852 8 Y HA 0.562 5.112 4.550 0.000 0.000 0.350 8 Y C 1.022 176.959 175.900 0.061 0.000 1.272 8 Y CA -0.774 57.361 58.100 0.059 0.000 1.086 8 Y CB -0.267 38.222 38.460 0.050 0.000 1.408 8 Y HN 0.508 nan 8.280 nan 0.000 0.447 9 K N 1.057 121.671 120.400 0.356 0.000 2.001 9 K HA -0.099 4.221 4.320 0.000 0.000 0.223 9 K C 1.824 178.545 176.600 0.202 0.000 1.055 9 K CA 2.953 59.376 56.287 0.227 0.000 0.965 9 K CB -1.877 30.740 32.500 0.195 0.000 0.730 9 K HN 1.237 nan 8.250 nan 0.000 0.449 10 G N -0.397 108.624 108.800 0.368 0.000 2.701 10 G HA2 0.238 4.198 3.960 0.000 0.000 0.215 10 G HA3 0.238 4.198 3.960 0.000 0.000 0.215 10 G C 1.362 176.255 174.900 -0.011 0.000 1.297 10 G CA 1.890 47.126 45.100 0.226 0.000 0.807 10 G HN 1.111 nan 8.290 nan 0.000 0.608 11 G N -1.696 106.833 108.800 -0.450 0.000 3.418 11 G HA2 0.569 4.529 3.960 0.000 0.000 0.179 11 G HA3 0.569 4.529 3.960 0.000 0.000 0.179 11 G C -0.816 173.509 174.900 -0.959 0.000 1.212 11 G CA 0.676 45.534 45.100 -0.402 0.000 0.935 11 G HN 1.266 nan 8.290 nan 0.000 0.716 12 V N -1.226 118.366 119.914 -0.536 0.000 3.182 12 V HA 0.910 5.030 4.120 0.000 0.000 0.308 12 V C -0.743 175.407 176.094 0.095 0.000 1.240 12 V CA -0.728 61.405 62.300 -0.278 0.000 1.063 12 V CB 1.399 33.172 31.823 -0.084 0.000 1.076 12 V HN 1.485 nan 8.190 nan 0.000 0.446 13 L N -0.399 120.948 121.223 0.207 0.000 2.568 13 L HA 0.845 5.185 4.340 0.000 0.000 0.257 13 L C -2.092 174.878 176.870 0.166 0.000 1.024 13 L CA -0.865 54.101 54.840 0.210 0.000 0.854 13 L CB 2.350 44.567 42.059 0.263 0.000 1.460 13 L HN 0.700 nan 8.230 nan 0.000 0.409 14 L N 1.887 123.190 121.223 0.134 0.000 2.386 14 L HA 0.949 5.289 4.340 0.000 0.000 0.271 14 L C -0.567 176.357 176.870 0.090 0.000 0.993 14 L CA -0.646 54.264 54.840 0.118 0.000 0.819 14 L CB 2.007 44.136 42.059 0.116 0.000 1.294 14 L HN 0.949 nan 8.230 nan 0.000 0.414 15 A N 1.946 124.815 122.820 0.082 0.000 2.427 15 A HA 0.903 5.223 4.320 0.000 0.000 0.298 15 A C -0.662 176.954 177.584 0.053 0.000 1.036 15 A CA -0.299 51.775 52.037 0.061 0.000 0.701 15 A CB 1.978 21.016 19.000 0.063 0.000 1.250 15 A HN 0.765 nan 8.150 nan 0.000 0.412 16 G N 0.047 108.869 108.800 0.036 0.000 2.733 16 G HA2 0.680 4.640 3.960 0.000 0.000 0.297 16 G HA3 0.680 4.640 3.960 0.000 0.000 0.297 16 G C -0.408 174.497 174.900 0.009 0.000 1.422 16 G CA 0.402 45.519 45.100 0.027 0.000 0.942 16 G HN 1.105 nan 8.290 nan 0.000 0.510 17 D N -1.201 119.197 120.400 -0.002 0.000 2.243 17 D HA 0.549 5.189 4.640 0.000 0.000 0.237 17 D C 1.236 177.526 176.300 -0.016 0.000 1.364 17 D CA 1.423 55.410 54.000 -0.022 0.000 0.927 17 D CB 0.203 40.984 40.800 -0.032 0.000 1.216 17 D HN 1.530 nan 8.370 nan 0.000 0.517 18 R N -1.763 118.721 120.500 -0.027 0.000 2.527 18 R HA 0.608 4.948 4.340 0.000 0.000 0.402 18 R C 1.127 177.415 176.300 -0.019 0.000 0.933 18 R CA 1.005 57.093 56.100 -0.019 0.000 1.171 18 R CB -0.863 29.425 30.300 -0.020 0.000 1.612 18 R HN 1.184 nan 8.270 nan 0.000 0.546 19 R N 0.875 121.360 120.500 -0.025 0.000 2.207 19 R HA 0.849 5.189 4.340 0.000 0.000 0.334 19 R C 0.222 176.515 176.300 -0.011 0.000 1.013 19 R CA -0.012 56.073 56.100 -0.024 0.000 0.858 19 R CB 0.439 30.716 30.300 -0.037 0.000 1.094 19 R HN 1.079 nan 8.270 nan 0.000 0.457 20 A N 1.874 124.691 122.820 -0.005 0.000 2.249 20 A HA 0.613 4.933 4.320 0.000 0.000 0.314 20 A C 0.164 177.747 177.584 -0.002 0.000 1.290 20 A CA -0.264 51.774 52.037 0.002 0.000 0.893 20 A CB 0.936 19.941 19.000 0.010 0.000 1.165 20 A HN 0.834 nan 8.150 nan 0.000 0.530 21 T N 1.783 116.336 114.554 -0.002 0.000 2.815 21 T HA 0.569 4.919 4.350 0.000 0.000 0.289 21 T C -0.258 174.442 174.700 -0.001 0.000 1.000 21 T CA 0.275 62.373 62.100 -0.003 0.000 0.958 21 T CB 0.788 69.651 68.868 -0.007 0.000 0.944 21 T HN 1.114 nan 8.240 nan 0.000 0.442 22 Q N 2.819 122.619 119.800 -0.000 0.000 2.569 22 Q HA 0.655 4.995 4.340 0.000 0.000 0.226 22 Q C 0.990 176.990 176.000 -0.000 0.000 1.136 22 Q CA -0.062 55.742 55.803 0.001 0.000 0.947 22 Q CB 0.152 28.892 28.738 0.002 0.000 1.218 22 Q HN 1.794 nan 8.270 nan 0.000 0.547 23 G N 0.168 108.967 108.800 -0.001 0.000 2.893 23 G HA2 0.069 4.029 3.960 0.000 0.000 0.222 23 G HA3 0.069 4.029 3.960 0.000 0.000 0.222 23 G C 0.684 175.583 174.900 -0.003 0.000 1.345 23 G CA 0.729 45.828 45.100 -0.002 0.000 1.129 23 G HN 1.729 nan 8.290 nan 0.000 0.560 24 N N -1.008 117.689 118.700 -0.004 0.000 2.159 24 N HA 0.766 5.506 4.740 0.000 0.000 0.217 24 N C 1.102 176.609 175.510 -0.007 0.000 1.223 24 N CA 1.316 54.362 53.050 -0.005 0.000 0.896 24 N CB 0.341 38.825 38.487 -0.005 0.000 1.064 24 N HN 2.153 nan 8.380 nan 0.000 0.518 25 L N 1.095 122.315 121.223 -0.005 0.000 2.305 25 L HA 0.766 5.106 4.340 0.000 0.000 0.281 25 L C 0.527 177.393 176.870 -0.007 0.000 1.085 25 L CA -0.851 53.985 54.840 -0.006 0.000 0.813 25 L CB -0.331 41.726 42.059 -0.004 0.000 1.157 25 L HN 0.414 nan 8.230 nan 0.000 0.436 26 I N 3.616 124.181 120.570 -0.009 0.000 2.396 26 I HA 0.380 4.550 4.170 0.000 0.000 0.289 26 I C 1.360 177.472 176.117 -0.007 0.000 1.056 26 I CA 0.348 61.642 61.300 -0.011 0.000 1.365 26 I CB 1.456 39.447 38.000 -0.016 0.000 1.407 26 I HN 0.861 nan 8.210 nan 0.000 0.509 27 A N 4.288 127.105 122.820 -0.005 0.000 2.063 27 A HA 0.264 4.584 4.320 0.000 0.000 0.211 27 A C 0.833 178.417 177.584 -0.000 0.000 1.177 27 A CA 0.314 52.350 52.037 -0.001 0.000 0.759 27 A CB 0.391 19.392 19.000 0.002 0.000 0.857 27 A HN 0.602 nan 8.150 nan 0.000 0.468 28 S N -3.508 112.191 115.700 -0.003 0.000 2.556 28 S HA 0.531 5.001 4.470 0.000 0.000 0.280 28 S C -0.139 174.456 174.600 -0.008 0.000 1.141 28 S CA 0.285 58.484 58.200 -0.002 0.000 0.883 28 S CB 1.376 64.580 63.200 0.006 0.000 1.103 28 S HN 0.865 nan 8.310 nan 0.000 0.453 29 R N 1.249 121.741 120.500 -0.012 0.000 2.596 29 R HA 0.359 4.699 4.340 0.000 0.000 0.369 29 R C 0.182 176.470 176.300 -0.020 0.000 1.042 29 R CA 0.672 56.758 56.100 -0.023 0.000 1.120 29 R CB -0.386 29.894 30.300 -0.034 0.000 1.353 29 R HN 0.761 nan 8.270 nan 0.000 0.564 30 D N -1.043 119.352 120.400 -0.008 0.000 2.582 30 D HA 0.103 4.743 4.640 0.000 0.000 0.246 30 D C -0.721 175.579 176.300 0.000 0.000 1.334 30 D CA -0.078 53.920 54.000 -0.003 0.000 0.805 30 D CB -0.094 40.708 40.800 0.003 0.000 1.087 30 D HN 0.033 nan 8.370 nan 0.000 0.499 31 V N 1.438 121.355 119.914 0.004 0.000 2.508 31 V HA 0.427 4.547 4.120 0.000 0.000 0.281 31 V C 0.865 176.959 176.094 0.000 0.000 1.041 31 V CA 0.109 62.419 62.300 0.015 0.000 1.016 31 V CB 0.347 32.187 31.823 0.029 0.000 0.984 31 V HN 0.410 nan 8.190 nan 0.000 0.478 32 E N 3.609 123.795 120.200 -0.024 0.000 2.259 32 E HA 0.532 4.882 4.350 0.000 0.000 0.281 32 E C 0.729 177.287 176.600 -0.070 0.000 1.037 32 E CA -0.006 56.324 56.400 -0.117 0.000 0.854 32 E CB 0.970 30.499 29.700 -0.285 0.000 1.051 32 E HN 0.903 nan 8.360 nan 0.000 0.409 33 K N 1.043 121.420 120.400 -0.037 0.000 2.348 33 K HA 0.426 4.746 4.320 0.000 0.000 0.194 33 K C 0.969 177.642 176.600 0.123 0.000 1.052 33 K CA 0.993 57.332 56.287 0.086 0.000 1.004 33 K CB -0.351 32.188 32.500 0.065 0.000 0.873 33 K HN 1.223 nan 8.250 nan 0.000 0.523 34 V N -0.577 119.319 119.914 -0.031 0.000 2.394 34 V HA 0.781 4.901 4.120 0.000 0.000 0.282 34 V C -0.890 175.131 176.094 -0.122 0.000 1.031 34 V CA -1.389 60.929 62.300 0.030 0.000 0.881 34 V CB 0.089 31.927 31.823 0.025 0.000 0.982 34 V HN 0.292 nan 8.190 nan 0.000 0.451 35 Y N 2.167 122.509 120.300 0.069 0.000 2.562 35 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 35 Y C 0.177 176.130 175.900 0.087 0.000 1.025 35 Y CA -1.172 56.970 58.100 0.071 0.000 1.082 35 Y CB 2.358 40.862 38.460 0.072 0.000 1.264 35 Y HN 0.526 nan 8.280 nan 0.000 0.478 36 V N 2.172 122.227 119.914 0.235 0.000 2.353 36 V HA 0.064 4.184 4.120 0.000 0.000 0.264 36 V C 0.853 177.050 176.094 0.172 0.000 1.049 36 V CA 0.086 62.485 62.300 0.166 0.000 0.896 36 V CB 0.304 32.186 31.823 0.097 0.000 1.025 36 V HN 1.105 nan 8.190 nan 0.000 0.475 37 T N 1.359 116.027 114.554 0.191 0.000 2.708 37 T HA -0.081 4.269 4.350 0.000 0.000 0.266 37 T C 0.507 175.235 174.700 0.047 0.000 1.037 37 T CA 1.444 63.629 62.100 0.141 0.000 1.146 37 T CB -0.053 68.954 68.868 0.231 0.000 0.865 37 T HN 0.790 nan 8.240 nan 0.000 0.435 38 D N -1.351 119.096 120.400 0.079 0.000 2.779 38 D HA 0.405 5.045 4.640 0.000 0.000 0.331 38 D C 1.198 177.554 176.300 0.095 0.000 1.331 38 D CA 0.143 54.183 54.000 0.066 0.000 0.866 38 D CB 0.598 41.430 40.800 0.052 0.000 1.409 38 D HN 0.170 nan 8.370 nan 0.000 0.486 39 E N -0.429 119.838 120.200 0.112 0.000 2.113 39 E HA -0.229 4.121 4.350 0.000 0.000 0.210 39 E C 0.860 177.438 176.600 -0.037 0.000 1.040 39 E CA 2.161 58.612 56.400 0.086 0.000 0.847 39 E CB -1.093 28.777 29.700 0.284 0.000 0.755 39 E HN 0.525 nan 8.360 nan 0.000 0.459 40 Y N -0.073 120.288 120.300 0.102 0.000 2.734 40 Y HA 0.463 5.013 4.550 0.000 0.000 0.278 40 Y C 0.336 176.339 175.900 0.171 0.000 1.108 40 Y CA 0.147 58.326 58.100 0.132 0.000 1.211 40 Y CB 0.617 39.173 38.460 0.161 0.000 1.182 40 Y HN 0.391 nan 8.280 nan 0.000 0.547 41 S N -0.492 115.360 115.700 0.252 0.000 2.578 41 S HA 0.931 5.401 4.470 0.000 0.000 0.272 41 S C -1.112 173.635 174.600 0.244 0.000 1.145 41 S CA -0.414 57.962 58.200 0.293 0.000 0.835 41 S CB 1.553 65.007 63.200 0.425 0.000 1.104 41 S HN 0.425 nan 8.310 nan 0.000 0.458 42 A N 0.374 123.355 122.820 0.269 0.000 2.608 42 A HA 1.026 5.346 4.320 0.000 0.000 0.292 42 A C -0.831 176.905 177.584 0.253 0.000 1.066 42 A CA -0.437 51.747 52.037 0.244 0.000 0.676 42 A CB 0.780 19.889 19.000 0.181 0.000 1.277 42 A HN 2.411 nan 8.150 nan 0.000 0.413 43 A N -0.349 122.613 122.820 0.237 0.000 2.572 43 A HA 0.888 5.208 4.320 0.000 0.000 0.295 43 A C -0.154 177.537 177.584 0.178 0.000 1.072 43 A CA -0.045 52.104 52.037 0.186 0.000 0.691 43 A CB 1.523 20.595 19.000 0.120 0.000 1.291 43 A HN 2.291 nan 8.150 nan 0.000 0.404 44 G N 0.285 109.171 108.800 0.143 0.000 2.415 44 G HA2 0.652 4.612 3.960 0.000 0.000 0.327 44 G HA3 0.652 4.612 3.960 0.000 0.000 0.327 44 G C -0.799 174.159 174.900 0.095 0.000 1.182 44 G CA -0.455 44.728 45.100 0.139 0.000 0.924 44 G HN 1.080 nan 8.290 nan 0.000 0.470 45 I N 0.060 120.685 120.570 0.092 0.000 2.474 45 I HA 0.807 4.977 4.170 0.000 0.000 0.294 45 I C 0.130 176.275 176.117 0.048 0.000 1.005 45 I CA -2.365 58.959 61.300 0.041 0.000 1.113 45 I CB 1.662 39.665 38.000 0.005 0.000 1.289 45 I HN 0.564 nan 8.210 nan 0.000 0.436 46 A N 3.712 126.552 122.820 0.033 0.000 2.331 46 A HA 1.037 5.357 4.320 0.000 0.000 0.320 46 A C 0.172 177.769 177.584 0.020 0.000 1.138 46 A CA 0.181 52.237 52.037 0.031 0.000 0.790 46 A CB 0.715 19.734 19.000 0.033 0.000 1.206 46 A HN 1.791 nan 8.150 nan 0.000 0.470 47 G N 0.004 108.814 108.800 0.018 0.000 2.320 47 G HA2 0.360 4.320 3.960 0.000 0.000 0.274 47 G HA3 0.360 4.320 3.960 0.000 0.000 0.274 47 G C -0.367 174.540 174.900 0.012 0.000 1.324 47 G CA -0.186 44.921 45.100 0.012 0.000 0.957 47 G HN 1.126 nan 8.290 nan 0.000 0.481 48 T N 1.932 116.491 114.554 0.007 0.000 2.704 48 T HA 0.374 4.724 4.350 0.000 0.000 0.271 48 T C 1.870 176.577 174.700 0.010 0.000 1.000 48 T CA 1.169 63.273 62.100 0.007 0.000 1.216 48 T CB 0.849 69.719 68.868 0.004 0.000 0.961 48 T HN 1.660 nan 8.240 nan 0.000 0.515 49 A N 5.017 127.847 122.820 0.016 0.000 1.869 49 A HA -0.095 4.225 4.320 0.000 0.000 0.218 49 A C 2.544 180.138 177.584 0.017 0.000 1.203 49 A CA 2.217 54.269 52.037 0.024 0.000 0.638 49 A CB -1.539 17.479 19.000 0.029 0.000 0.831 49 A HN 0.927 nan 8.150 nan 0.000 0.450 50 G N 0.185 108.992 108.800 0.012 0.000 2.672 50 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 50 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 50 G C 1.366 176.265 174.900 -0.001 0.000 1.238 50 G CA 1.464 46.568 45.100 0.007 0.000 0.791 50 G HN 0.400 nan 8.290 nan 0.000 0.606 51 I N 1.996 122.564 120.570 -0.004 0.000 2.264 51 I HA -0.176 3.994 4.170 0.000 0.000 0.248 51 I C 3.207 179.312 176.117 -0.021 0.000 1.111 51 I CA 1.267 62.561 61.300 -0.011 0.000 1.382 51 I CB -1.484 36.510 38.000 -0.010 0.000 1.060 51 I HN 0.292 nan 8.210 nan 0.000 0.418 52 A N 0.748 123.558 122.820 -0.016 0.000 1.968 52 A HA -0.089 4.231 4.320 0.000 0.000 0.217 52 A C 2.211 179.765 177.584 -0.049 0.000 1.169 52 A CA 0.855 52.877 52.037 -0.026 0.000 0.638 52 A CB -0.314 18.684 19.000 -0.002 0.000 0.812 52 A HN 0.220 nan 8.150 nan 0.000 0.446 53 I N 0.128 120.672 120.570 -0.044 0.000 2.110 53 I HA -0.156 4.014 4.170 0.000 0.000 0.236 53 I C 3.017 179.069 176.117 -0.109 0.000 1.068 53 I CA 1.710 62.952 61.300 -0.096 0.000 1.333 53 I CB -1.825 36.150 38.000 -0.041 0.000 1.054 53 I HN 0.534 nan 8.210 nan 0.000 0.402 54 E N 1.119 121.286 120.200 -0.054 0.000 2.114 54 E HA -0.286 4.064 4.350 0.000 0.000 0.199 54 E C 2.189 178.773 176.600 -0.027 0.000 1.008 54 E CA 1.995 58.376 56.400 -0.031 0.000 0.810 54 E CB -1.317 28.378 29.700 -0.008 0.000 0.739 54 E HN 0.449 nan 8.360 nan 0.000 0.456 55 L N -0.046 121.155 121.223 -0.036 0.000 2.012 55 L HA -0.081 4.259 4.340 0.000 0.000 0.210 55 L C 2.711 179.568 176.870 -0.021 0.000 1.073 55 L CA 2.264 57.086 54.840 -0.030 0.000 0.748 55 L CB -0.495 41.528 42.059 -0.060 0.000 0.891 55 L HN 0.267 nan 8.230 nan 0.000 0.431 56 V N 0.132 120.003 119.914 -0.070 0.000 2.427 56 V HA -0.241 3.879 4.120 0.000 0.000 0.248 56 V C 2.869 178.958 176.094 -0.009 0.000 1.051 56 V CA 1.975 64.250 62.300 -0.041 0.000 1.048 56 V CB -0.507 31.220 31.823 -0.160 0.000 0.666 56 V HN 0.665 nan 8.190 nan 0.000 0.456 57 R N -0.395 120.048 120.500 -0.095 0.000 2.083 57 R HA -0.197 4.143 4.340 0.000 0.000 0.237 57 R C 2.303 178.611 176.300 0.013 0.000 1.137 57 R CA 2.417 58.477 56.100 -0.067 0.000 0.951 57 R CB -0.525 29.731 30.300 -0.074 0.000 0.851 57 R HN 0.535 nan 8.270 nan 0.000 0.434 58 L N 0.421 121.680 121.223 0.059 0.000 2.046 58 L HA -0.151 4.189 4.340 0.000 0.000 0.208 58 L C 2.230 179.197 176.870 0.162 0.000 1.077 58 L CA 1.627 56.545 54.840 0.129 0.000 0.747 58 L CB -0.617 41.530 42.059 0.145 0.000 0.896 58 L HN 0.210 nan 8.230 nan 0.000 0.432 59 F N 0.470 120.419 119.950 -0.001 0.000 2.161 59 F HA -0.212 4.315 4.527 0.000 0.000 0.300 59 F C 2.207 178.013 175.800 0.011 0.000 1.089 59 F CA 1.262 59.260 58.000 -0.004 0.000 1.282 59 F CB -0.827 38.149 39.000 -0.039 0.000 1.010 59 F HN 0.181 nan 8.300 nan 0.000 0.485 60 A N 0.092 122.881 122.820 -0.051 0.000 1.845 60 A HA -0.131 4.189 4.320 0.000 0.000 0.215 60 A C 2.383 179.873 177.584 -0.157 0.000 1.195 60 A CA 2.200 54.141 52.037 -0.162 0.000 0.616 60 A CB -1.458 17.517 19.000 -0.042 0.000 0.832 60 A HN 0.234 nan 8.150 nan 0.000 0.443 61 V N 0.351 120.205 119.914 -0.099 0.000 2.231 61 V HA -0.337 3.783 4.120 0.000 0.000 0.250 61 V C 2.627 178.666 176.094 -0.091 0.000 1.058 61 V CA 2.470 64.679 62.300 -0.152 0.000 1.022 61 V CB -0.863 30.810 31.823 -0.250 0.000 0.640 61 V HN 0.608 nan 8.190 nan 0.000 0.445 62 E N -0.218 119.989 120.200 0.012 0.000 2.086 62 E HA -0.271 4.079 4.350 0.000 0.000 0.205 62 E C 2.180 178.795 176.600 0.026 0.000 1.027 62 E CA 2.111 58.568 56.400 0.095 0.000 0.830 62 E CB -0.340 29.425 29.700 0.108 0.000 0.751 62 E HN 0.569 nan 8.360 nan 0.000 0.456 63 L N 0.242 121.362 121.223 -0.171 0.000 1.994 63 L HA -0.197 4.143 4.340 0.000 0.000 0.208 63 L C 2.711 179.581 176.870 0.001 0.000 1.071 63 L CA 1.412 56.158 54.840 -0.156 0.000 0.745 63 L CB -0.499 41.344 42.059 -0.361 0.000 0.892 63 L HN 0.185 nan 8.230 nan 0.000 0.431 64 E N -0.663 119.520 120.200 -0.027 0.000 2.038 64 E HA -0.297 4.053 4.350 0.000 0.000 0.195 64 E C 2.269 178.899 176.600 0.049 0.000 1.000 64 E CA 1.294 57.696 56.400 0.003 0.000 0.803 64 E CB -0.103 29.575 29.700 -0.037 0.000 0.750 64 E HN 0.443 nan 8.360 nan 0.000 0.448 65 H N -0.380 118.664 119.070 -0.043 0.000 2.289 65 H HA -0.233 4.323 4.556 0.000 0.000 0.296 65 H C 2.016 177.379 175.328 0.059 0.000 1.091 65 H CA 2.095 58.132 56.048 -0.019 0.000 1.274 65 H CB -0.520 29.232 29.762 -0.016 0.000 1.364 65 H HN 0.331 nan 8.280 nan 0.000 0.490 66 Y N 1.501 121.894 120.300 0.155 0.000 2.365 66 Y HA -0.207 4.343 4.550 0.000 0.000 0.287 66 Y C 2.657 178.553 175.900 -0.007 0.000 1.162 66 Y CA 1.994 60.147 58.100 0.088 0.000 1.260 66 Y CB -0.103 38.407 38.460 0.083 0.000 0.976 66 Y HN 0.400 nan 8.280 nan 0.000 0.548 67 E N 0.000 120.259 120.200 0.098 0.000 2.030 67 E HA -0.148 4.202 4.350 0.000 0.000 0.189 67 E C 1.997 178.531 176.600 -0.111 0.000 0.974 67 E CA 0.705 57.110 56.400 0.009 0.000 0.807 67 E CB -0.040 29.692 29.700 0.053 0.000 0.771 67 E HN 0.379 nan 8.360 nan 0.000 0.451 68 K N 0.309 120.635 120.400 -0.123 0.000 2.286 68 K HA -0.162 4.158 4.320 0.000 0.000 0.203 68 K C 1.926 178.392 176.600 -0.224 0.000 1.045 68 K CA 0.807 56.996 56.287 -0.163 0.000 0.935 68 K CB 0.068 32.458 32.500 -0.183 0.000 0.737 68 K HN 0.274 nan 8.250 nan 0.000 0.460 69 I N 0.645 121.034 120.570 -0.301 0.000 2.522 69 I HA -0.105 4.065 4.170 0.000 0.000 0.240 69 I C 1.977 177.927 176.117 -0.280 0.000 1.078 69 I CA 0.857 61.977 61.300 -0.300 0.000 1.422 69 I CB -0.907 36.891 38.000 -0.337 0.000 1.188 69 I HN 0.035 nan 8.210 nan 0.000 0.442 70 E N 0.850 120.797 120.200 -0.423 0.000 2.333 70 E HA -0.080 4.270 4.350 0.000 0.000 0.198 70 E C 1.783 178.251 176.600 -0.220 0.000 1.007 70 E CA 0.972 57.132 56.400 -0.401 0.000 0.845 70 E CB -0.157 29.089 29.700 -0.756 0.000 0.766 70 E HN 0.645 nan 8.360 nan 0.000 0.507 71 G N 0.227 108.922 108.800 -0.176 0.000 2.383 71 G HA2 -0.333 3.627 3.960 0.000 0.000 0.229 71 G HA3 -0.333 3.627 3.960 0.000 0.000 0.229 71 G C 0.659 175.525 174.900 -0.057 0.000 1.089 71 G CA 0.577 45.618 45.100 -0.098 0.000 0.640 71 G HN 0.385 nan 8.290 nan 0.000 0.510 72 V N -1.116 118.770 119.914 -0.047 0.000 3.267 72 V HA 0.975 5.095 4.120 0.000 0.000 0.317 72 V C -2.358 173.793 176.094 0.094 0.000 1.131 72 V CA -1.552 60.761 62.300 0.021 0.000 1.031 72 V CB 2.037 33.883 31.823 0.038 0.000 1.159 72 V HN 0.379 nan 8.190 nan 0.000 0.454 73 P HA 0.491 nan 4.420 nan 0.000 0.287 73 P C -0.897 176.524 177.300 0.201 0.000 1.290 73 P CA -0.862 62.344 63.100 0.178 0.000 0.889 73 P CB 1.935 33.699 31.700 0.105 0.000 1.190 74 L N 0.669 121.965 121.223 0.121 0.000 2.452 74 L HA 0.175 4.515 4.340 0.000 0.000 0.267 74 L C 1.315 178.193 176.870 0.014 0.000 1.188 74 L CA 0.033 54.845 54.840 -0.047 0.000 0.821 74 L CB 0.083 41.969 42.059 -0.288 0.000 1.102 74 L HN 0.421 nan 8.230 nan 0.000 0.470 75 T N 1.119 115.678 114.554 0.008 0.000 2.649 75 T HA -0.123 4.227 4.350 0.000 0.000 0.337 75 T C 0.761 175.521 174.700 0.100 0.000 1.070 75 T CA 0.014 62.147 62.100 0.055 0.000 1.052 75 T CB 0.316 69.205 68.868 0.035 0.000 0.994 75 T HN 0.462 nan 8.240 nan 0.000 0.544 76 F N 0.997 120.951 119.950 0.006 0.000 2.128 76 F HA -0.001 4.526 4.527 0.000 0.000 0.295 76 F C 1.865 177.690 175.800 0.042 0.000 1.100 76 F CA 1.344 59.366 58.000 0.037 0.000 1.260 76 F CB -0.587 38.428 39.000 0.026 0.000 1.009 76 F HN 0.536 nan 8.300 nan 0.000 0.476 77 D N 0.008 120.420 120.400 0.019 0.000 2.311 77 D HA -0.079 4.561 4.640 0.000 0.000 0.212 77 D C 2.311 178.544 176.300 -0.112 0.000 0.972 77 D CA 1.243 55.195 54.000 -0.079 0.000 0.887 77 D CB -0.542 40.262 40.800 0.006 0.000 0.915 77 D HN 0.475 nan 8.370 nan 0.000 0.497 78 G N 0.593 109.335 108.800 -0.097 0.000 2.439 78 G HA2 -0.181 3.779 3.960 0.000 0.000 0.212 78 G HA3 -0.181 3.779 3.960 0.000 0.000 0.212 78 G C 1.413 176.257 174.900 -0.095 0.000 1.199 78 G CA 0.121 45.158 45.100 -0.106 0.000 0.807 78 G HN 0.170 nan 8.290 nan 0.000 0.537 79 K N 0.915 121.261 120.400 -0.089 0.000 2.144 79 K HA -0.136 4.184 4.320 0.000 0.000 0.209 79 K C 2.770 179.448 176.600 0.129 0.000 1.047 79 K CA 1.381 57.701 56.287 0.055 0.000 0.927 79 K CB -0.260 32.274 32.500 0.056 0.000 0.716 79 K HN 0.281 nan 8.250 nan 0.000 0.454 80 A N 1.704 124.435 122.820 -0.150 0.000 1.872 80 A HA -0.176 4.144 4.320 0.000 0.000 0.214 80 A C 2.077 179.664 177.584 0.004 0.000 1.187 80 A CA 1.450 53.417 52.037 -0.116 0.000 0.614 80 A CB -0.577 18.240 19.000 -0.304 0.000 0.826 80 A HN 0.264 nan 8.150 nan 0.000 0.442 81 N N -0.463 118.212 118.700 -0.042 0.000 2.223 81 N HA -0.145 4.595 4.740 0.000 0.000 0.185 81 N C 1.878 177.395 175.510 0.011 0.000 1.016 81 N CA 0.843 53.880 53.050 -0.022 0.000 0.863 81 N CB -0.257 38.202 38.487 -0.046 0.000 0.983 81 N HN 0.268 nan 8.380 nan 0.000 0.429 82 R N 0.808 121.330 120.500 0.038 0.000 2.062 82 R HA 0.011 4.351 4.340 0.000 0.000 0.229 82 R C 2.218 178.551 176.300 0.056 0.000 1.128 82 R CA 0.194 56.345 56.100 0.084 0.000 0.960 82 R CB -1.075 29.327 30.300 0.171 0.000 0.855 82 R HN 0.313 nan 8.270 nan 0.000 0.432 83 L N 0.601 121.796 121.223 -0.047 0.000 2.042 83 L HA -0.205 4.135 4.340 0.000 0.000 0.210 83 L C 2.283 178.980 176.870 -0.287 0.000 1.076 83 L CA 1.763 56.324 54.840 -0.464 0.000 0.749 83 L CB -0.565 40.920 42.059 -0.956 0.000 0.893 83 L HN 0.159 nan 8.230 nan 0.000 0.432 84 A N -1.149 121.658 122.820 -0.021 0.000 1.883 84 A HA -0.279 4.041 4.320 0.000 0.000 0.217 84 A C 2.468 180.061 177.584 0.013 0.000 1.186 84 A CA 2.213 54.330 52.037 0.133 0.000 0.624 84 A CB -0.939 18.176 19.000 0.192 0.000 0.822 84 A HN 0.481 nan 8.150 nan 0.000 0.444 85 S N -0.990 114.710 115.700 0.000 0.000 2.359 85 S HA -0.197 4.273 4.470 0.000 0.000 0.224 85 S C 2.072 176.659 174.600 -0.022 0.000 1.035 85 S CA 1.930 60.127 58.200 -0.006 0.000 1.018 85 S CB -0.401 62.801 63.200 0.003 0.000 0.876 85 S HN 0.549 nan 8.310 nan 0.000 0.448 86 M N 0.146 119.722 119.600 -0.040 0.000 2.279 86 M HA -0.082 4.398 4.480 0.000 0.000 0.264 86 M C 1.958 178.213 176.300 -0.075 0.000 1.062 86 M CA 0.939 56.209 55.300 -0.050 0.000 1.099 86 M CB -0.245 32.324 32.600 -0.052 0.000 1.394 86 M HN 0.220 nan 8.290 nan 0.000 0.426 87 V N -0.249 119.604 119.914 -0.103 0.000 2.302 87 V HA -0.223 3.897 4.120 0.000 0.000 0.243 87 V C 2.275 178.353 176.094 -0.027 0.000 1.036 87 V CA 1.741 63.991 62.300 -0.083 0.000 1.020 87 V CB -0.574 31.193 31.823 -0.094 0.000 0.657 87 V HN 0.449 nan 8.190 nan 0.000 0.453 88 R N 0.318 120.813 120.500 -0.008 0.000 2.211 88 R HA -0.166 4.174 4.340 0.000 0.000 0.240 88 R C 2.071 178.366 176.300 -0.008 0.000 1.144 88 R CA 1.700 57.801 56.100 0.002 0.000 0.992 88 R CB -0.589 29.713 30.300 0.003 0.000 0.869 88 R HN 0.556 nan 8.270 nan 0.000 0.462 89 G N -0.414 108.376 108.800 -0.017 0.000 2.464 89 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 89 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 89 G C 1.184 176.073 174.900 -0.018 0.000 1.138 89 G CA 0.530 45.619 45.100 -0.019 0.000 0.793 89 G HN 0.400 nan 8.290 nan 0.000 0.539 90 N N 0.253 118.941 118.700 -0.020 0.000 2.412 90 N HA 0.040 4.780 4.740 0.000 0.000 0.184 90 N C 1.950 177.454 175.510 -0.009 0.000 1.101 90 N CA -0.158 52.882 53.050 -0.017 0.000 0.881 90 N CB -0.160 38.312 38.487 -0.024 0.000 0.969 90 N HN 0.108 nan 8.380 nan 0.000 0.459 91 L N 0.065 121.285 121.223 -0.005 0.000 2.197 91 L HA -0.127 4.213 4.340 0.000 0.000 0.215 91 L C 1.644 178.513 176.870 -0.000 0.000 1.095 91 L CA 2.071 56.912 54.840 0.002 0.000 0.764 91 L CB -1.490 40.572 42.059 0.005 0.000 0.897 91 L HN 0.340 nan 8.230 nan 0.000 0.436 92 G N -0.678 108.120 108.800 -0.004 0.000 2.453 92 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 92 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 92 G C 1.685 176.582 174.900 -0.004 0.000 1.201 92 G CA 1.062 46.159 45.100 -0.005 0.000 0.784 92 G HN 0.587 nan 8.290 nan 0.000 0.545 93 A N 1.123 123.940 122.820 -0.005 0.000 1.940 93 A HA 0.225 4.545 4.320 0.000 0.000 0.219 93 A C 2.802 180.385 177.584 -0.002 0.000 1.176 93 A CA 2.292 54.326 52.037 -0.004 0.000 0.631 93 A CB -0.807 18.189 19.000 -0.006 0.000 0.814 93 A HN 0.839 nan 8.150 nan 0.000 0.446 94 A N -0.135 122.685 122.820 -0.000 0.000 1.849 94 A HA -0.213 4.107 4.320 0.000 0.000 0.217 94 A C 2.123 179.710 177.584 0.004 0.000 1.202 94 A CA 1.960 53.999 52.037 0.004 0.000 0.629 94 A CB -0.661 18.344 19.000 0.007 0.000 0.834 94 A HN 0.514 nan 8.150 nan 0.000 0.447 95 M N -0.534 119.069 119.600 0.004 0.000 2.706 95 M HA -0.113 4.367 4.480 0.000 0.000 0.251 95 M C 1.120 177.421 176.300 0.002 0.000 1.070 95 M CA 0.863 56.166 55.300 0.004 0.000 1.073 95 M CB -0.129 32.473 32.600 0.003 0.000 1.449 95 M HN 0.473 nan 8.290 nan 0.000 0.531 96 Q N -1.078 118.723 119.800 0.001 0.000 2.157 96 Q HA 0.216 4.556 4.340 0.000 0.000 0.229 96 Q C 1.094 177.095 176.000 0.001 0.000 0.827 96 Q CA 0.260 56.063 55.803 0.001 0.000 1.055 96 Q CB 1.124 29.861 28.738 -0.001 0.000 1.157 96 Q HN 0.660 nan 8.270 nan 0.000 0.482 97 G N 0.989 109.790 108.800 0.002 0.000 2.527 97 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 97 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 97 G C 0.455 175.356 174.900 0.003 0.000 1.177 97 G CA -0.223 44.879 45.100 0.003 0.000 0.695 97 G HN 0.330 nan 8.290 nan 0.000 0.517 98 L N 2.445 123.669 121.223 0.001 0.000 3.053 98 L HA 0.510 4.850 4.340 0.000 0.000 0.244 98 L C 1.295 178.165 176.870 0.000 0.000 1.430 98 L CA 0.228 55.069 54.840 0.001 0.000 1.143 98 L CB -0.761 41.298 42.059 -0.001 0.000 1.539 98 L HN 0.584 nan 8.230 nan 0.000 0.442 99 A N 0.976 123.798 122.820 0.003 0.000 2.293 99 A HA 0.749 5.069 4.320 0.000 0.000 0.302 99 A C -0.050 177.536 177.584 0.003 0.000 1.119 99 A CA -0.414 51.625 52.037 0.004 0.000 0.823 99 A CB 1.225 20.231 19.000 0.009 0.000 1.097 99 A HN 0.224 nan 8.150 nan 0.000 0.491 100 V N -1.026 118.887 119.914 -0.001 0.000 3.007 100 V HA 0.887 5.007 4.120 0.000 0.000 0.311 100 V C -0.807 175.284 176.094 -0.005 0.000 1.120 100 V CA -0.793 61.503 62.300 -0.006 0.000 0.980 100 V CB 1.430 33.240 31.823 -0.022 0.000 1.033 100 V HN 0.869 nan 8.190 nan 0.000 0.429 101 V N 2.888 122.802 119.914 0.000 0.000 2.752 101 V HA 0.624 4.744 4.120 0.000 0.000 0.302 101 V C -2.675 173.425 176.094 0.011 0.000 1.133 101 V CA -0.788 61.525 62.300 0.020 0.000 0.919 101 V CB 2.512 34.377 31.823 0.071 0.000 1.026 101 V HN 0.971 nan 8.190 nan 0.000 0.429 102 P HA 0.604 nan 4.420 nan 0.000 0.288 102 P C -1.454 175.924 177.300 0.130 0.000 1.297 102 P CA -0.816 62.257 63.100 -0.045 0.000 0.864 102 P CB 2.848 34.387 31.700 -0.268 0.000 1.237 103 L N 1.449 122.753 121.223 0.136 0.000 2.372 103 L HA 0.402 4.742 4.340 0.000 0.000 0.273 103 L C -0.847 176.149 176.870 0.210 0.000 0.989 103 L CA -1.070 53.906 54.840 0.227 0.000 0.841 103 L CB 1.360 43.539 42.059 0.200 0.000 1.225 103 L HN 0.247 nan 8.230 nan 0.000 0.414 104 L N 6.358 127.750 121.223 0.283 0.000 2.309 104 L HA 0.740 5.080 4.340 0.000 0.000 0.282 104 L C -0.624 176.456 176.870 0.351 0.000 1.036 104 L CA -0.256 54.754 54.840 0.282 0.000 0.806 104 L CB 1.845 44.068 42.059 0.272 0.000 1.220 104 L HN 0.353 nan 8.230 nan 0.000 0.429 105 V N 1.393 121.523 119.914 0.361 0.000 3.007 105 V HA 1.110 5.230 4.120 0.000 0.000 0.311 105 V C -0.345 175.947 176.094 0.329 0.000 1.120 105 V CA 0.038 62.524 62.300 0.311 0.000 0.980 105 V CB 1.268 33.207 31.823 0.192 0.000 1.033 105 V HN 1.088 nan 8.190 nan 0.000 0.429 106 G N 0.595 109.433 108.800 0.064 0.000 2.489 106 G HA2 0.457 4.417 3.960 0.000 0.000 0.291 106 G HA3 0.457 4.417 3.960 0.000 0.000 0.291 106 G C -2.487 172.288 174.900 -0.208 0.000 1.487 106 G CA -0.711 44.392 45.100 0.005 0.000 0.795 106 G HN 1.284 nan 8.290 nan 0.000 0.513 107 Y N 1.518 121.758 120.300 -0.100 0.000 2.425 107 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 107 Y C 0.101 175.933 175.900 -0.113 0.000 0.976 107 Y CA -0.825 57.227 58.100 -0.079 0.000 1.190 107 Y CB 1.408 39.941 38.460 0.121 0.000 1.136 107 Y HN 0.425 nan 8.280 nan 0.000 0.517 108 D N 5.934 126.002 120.400 -0.554 0.000 2.416 108 D HA 0.027 4.667 4.640 0.000 0.000 0.240 108 D C 0.705 176.780 176.300 -0.375 0.000 1.250 108 D CA 0.162 53.923 54.000 -0.399 0.000 0.967 108 D CB 0.433 41.015 40.800 -0.363 0.000 1.059 108 D HN 0.625 nan 8.370 nan 0.000 0.512 109 L N 2.587 123.685 121.223 -0.208 0.000 2.450 109 L HA -0.122 4.218 4.340 0.000 0.000 0.225 109 L C 1.374 178.165 176.870 -0.131 0.000 1.145 109 L CA 1.405 56.146 54.840 -0.166 0.000 0.801 109 L CB -0.240 41.705 42.059 -0.189 0.000 0.924 109 L HN 0.457 nan 8.230 nan 0.000 0.447 110 D N -1.103 119.226 120.400 -0.118 0.000 2.440 110 D HA 0.231 4.871 4.640 0.000 0.000 0.216 110 D C 0.624 176.871 176.300 -0.088 0.000 1.150 110 D CA 0.137 54.091 54.000 -0.076 0.000 0.832 110 D CB 0.627 41.408 40.800 -0.032 0.000 0.992 110 D HN 0.205 nan 8.370 nan 0.000 0.502 111 A N 0.756 123.488 122.820 -0.148 0.000 2.363 111 A HA 0.427 4.747 4.320 0.000 0.000 0.270 111 A C 1.271 178.793 177.584 -0.104 0.000 1.121 111 A CA 0.343 52.297 52.037 -0.139 0.000 0.800 111 A CB 0.459 19.329 19.000 -0.217 0.000 1.052 111 A HN 0.225 nan 8.150 nan 0.000 0.493 112 D N 1.468 121.826 120.400 -0.070 0.000 2.088 112 D HA 0.085 4.725 4.640 0.000 0.000 0.191 112 D C 0.903 177.176 176.300 -0.046 0.000 0.992 112 D CA 1.762 55.734 54.000 -0.047 0.000 0.831 112 D CB -1.013 39.767 40.800 -0.033 0.000 0.973 112 D HN 1.033 nan 8.370 nan 0.000 0.447 113 D N -0.379 119.992 120.400 -0.049 0.000 2.453 113 D HA 0.509 5.149 4.640 0.000 0.000 0.223 113 D C 1.025 177.293 176.300 -0.053 0.000 1.183 113 D CA 0.699 54.677 54.000 -0.036 0.000 0.933 113 D CB -0.702 40.083 40.800 -0.025 0.000 1.038 113 D HN 0.710 nan 8.370 nan 0.000 0.513 114 E N -0.022 120.157 120.200 -0.036 0.000 2.492 114 E HA 0.053 4.403 4.350 0.000 0.000 0.204 114 E C 2.214 178.841 176.600 0.044 0.000 1.073 114 E CA 1.542 57.931 56.400 -0.019 0.000 0.887 114 E CB -1.099 28.650 29.700 0.083 0.000 0.813 114 E HN 0.851 nan 8.360 nan 0.000 0.562 115 S N -0.189 115.522 115.700 0.019 0.000 2.348 115 S HA 0.253 4.723 4.470 0.000 0.000 0.219 115 S C 2.253 176.863 174.600 0.015 0.000 1.033 115 S CA 1.433 59.656 58.200 0.038 0.000 0.974 115 S CB -0.113 63.104 63.200 0.028 0.000 0.868 115 S HN 0.817 nan 8.310 nan 0.000 0.459 116 R N 0.925 121.408 120.500 -0.028 0.000 2.702 116 R HA 0.779 5.119 4.340 0.000 0.000 0.314 116 R C 1.426 177.650 176.300 -0.126 0.000 1.152 116 R CA 0.623 56.691 56.100 -0.053 0.000 1.097 116 R CB -1.458 28.819 30.300 -0.039 0.000 1.343 116 R HN 0.686 nan 8.270 nan 0.000 0.575 117 A N -0.096 122.613 122.820 -0.185 0.000 2.248 117 A HA 0.306 4.626 4.320 0.000 0.000 0.210 117 A C 1.436 178.769 177.584 -0.417 0.000 1.174 117 A CA 0.715 52.499 52.037 -0.420 0.000 0.750 117 A CB -0.245 18.249 19.000 -0.842 0.000 0.780 117 A HN 0.700 nan 8.150 nan 0.000 0.478 118 G N -0.561 108.108 108.800 -0.219 0.000 2.448 118 G HA2 0.565 4.525 3.960 0.000 0.000 0.285 118 G HA3 0.565 4.525 3.960 0.000 0.000 0.285 118 G C -0.192 174.577 174.900 -0.219 0.000 1.176 118 G CA -0.649 44.334 45.100 -0.194 0.000 0.852 118 G HN 0.429 nan 8.290 nan 0.000 0.530 119 R N -0.296 120.056 120.500 -0.248 0.000 2.707 119 R HA 0.497 4.837 4.340 0.000 0.000 0.272 119 R C -1.296 175.000 176.300 -0.007 0.000 1.011 119 R CA -0.796 55.201 56.100 -0.172 0.000 0.893 119 R CB 2.402 32.510 30.300 -0.319 0.000 1.233 119 R HN 0.415 nan 8.270 nan 0.000 0.464 120 I N 1.934 122.552 120.570 0.079 0.000 2.478 120 I HA 0.385 4.555 4.170 0.000 0.000 0.287 120 I C -0.872 175.324 176.117 0.131 0.000 1.042 120 I CA -1.013 60.369 61.300 0.137 0.000 1.067 120 I CB 2.253 40.309 38.000 0.094 0.000 1.233 120 I HN 0.175 nan 8.210 nan 0.000 0.431 121 V N 4.657 124.686 119.914 0.192 0.000 2.540 121 V HA 0.533 4.653 4.120 0.000 0.000 0.302 121 V C 0.099 176.244 176.094 0.086 0.000 1.035 121 V CA -0.519 61.826 62.300 0.075 0.000 0.873 121 V CB 1.855 33.711 31.823 0.056 0.000 0.992 121 V HN 0.862 nan 8.190 nan 0.000 0.428 122 S N 3.745 119.407 115.700 -0.062 0.000 2.664 122 S HA 0.873 5.343 4.470 0.000 0.000 0.304 122 S C -1.206 173.328 174.600 -0.110 0.000 1.099 122 S CA -0.603 57.642 58.200 0.075 0.000 1.003 122 S CB 1.759 64.945 63.200 -0.024 0.000 1.092 122 S HN 0.454 nan 8.310 nan 0.000 0.525 123 Y N -0.496 119.902 120.300 0.165 0.000 2.662 123 Y HA 0.600 5.150 4.550 0.000 0.000 0.335 123 Y C 0.292 176.311 175.900 0.199 0.000 1.066 123 Y CA -0.916 57.291 58.100 0.178 0.000 1.116 123 Y CB 1.100 39.593 38.460 0.055 0.000 1.308 123 Y HN 0.661 nan 8.280 nan 0.000 0.502 124 D N -1.272 119.341 120.400 0.354 0.000 2.560 124 D HA 0.461 5.101 4.640 0.000 0.000 0.277 124 D C 0.448 176.849 176.300 0.168 0.000 1.194 124 D CA -0.084 54.062 54.000 0.245 0.000 1.092 124 D CB 1.255 42.199 40.800 0.241 0.000 1.169 124 D HN 0.233 nan 8.370 nan 0.000 0.607 125 V N -0.389 119.592 119.914 0.111 0.000 3.484 125 V HA 0.018 4.138 4.120 0.000 0.000 0.252 125 V C 1.723 177.852 176.094 0.059 0.000 1.282 125 V CA 0.356 62.699 62.300 0.071 0.000 1.104 125 V CB 0.509 32.361 31.823 0.049 0.000 0.868 125 V HN 0.456 nan 8.190 nan 0.000 0.457 126 V N -0.360 119.593 119.914 0.066 0.000 3.646 126 V HA 0.554 4.674 4.120 0.000 0.000 0.277 126 V C 1.267 177.390 176.094 0.049 0.000 1.274 126 V CA 0.938 63.266 62.300 0.047 0.000 1.164 126 V CB -0.573 31.276 31.823 0.042 0.000 0.926 126 V HN 0.867 nan 8.190 nan 0.000 0.442 127 G N -0.570 108.279 108.800 0.081 0.000 2.165 127 G HA2 -0.091 3.869 3.960 0.000 0.000 0.226 127 G HA3 -0.091 3.869 3.960 0.000 0.000 0.226 127 G C 0.454 175.391 174.900 0.061 0.000 1.035 127 G CA -0.074 45.082 45.100 0.094 0.000 0.744 127 G HN 1.460 nan 8.290 nan 0.000 0.501 128 G N -0.847 107.979 108.800 0.044 0.000 2.444 128 G HA2 0.808 4.768 3.960 0.000 0.000 0.268 128 G HA3 0.808 4.768 3.960 0.000 0.000 0.268 128 G C 0.018 174.656 174.900 -0.438 0.000 1.203 128 G CA 0.683 45.660 45.100 -0.205 0.000 0.835 128 G HN 1.451 nan 8.290 nan 0.000 0.543 129 R N 0.434 120.485 120.500 -0.748 0.000 2.445 129 R HA 0.718 5.058 4.340 0.000 0.000 0.308 129 R C -1.395 174.342 176.300 -0.939 0.000 0.961 129 R CA -0.749 54.861 56.100 -0.817 0.000 0.862 129 R CB 0.660 30.661 30.300 -0.498 0.000 1.144 129 R HN 0.711 nan 8.270 nan 0.000 0.447 130 Y N 0.358 120.407 120.300 -0.418 0.000 2.477 130 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 130 Y C 0.242 176.007 175.900 -0.225 0.000 0.981 130 Y CA -1.112 56.830 58.100 -0.263 0.000 1.033 130 Y CB 2.493 40.812 38.460 -0.234 0.000 1.245 130 Y HN 0.566 nan 8.280 nan 0.000 0.455 131 E N 1.642 121.842 120.200 -0.000 0.000 2.283 131 E HA 0.242 4.592 4.350 0.000 0.000 0.278 131 E C 0.739 177.299 176.600 -0.067 0.000 1.027 131 E CA 0.419 56.804 56.400 -0.024 0.000 0.843 131 E CB 1.631 31.324 29.700 -0.012 0.000 1.062 131 E HN 0.990 nan 8.360 nan 0.000 0.401 132 E N 3.394 123.545 120.200 -0.081 0.000 2.000 132 E HA -0.210 4.140 4.350 0.000 0.000 0.199 132 E C 0.833 177.368 176.600 -0.109 0.000 1.011 132 E CA 1.765 58.082 56.400 -0.138 0.000 0.836 132 E CB -0.545 29.111 29.700 -0.073 0.000 0.778 132 E HN 0.665 nan 8.360 nan 0.000 0.462 133 R N -2.017 118.448 120.500 -0.059 0.000 3.641 133 R HA -0.161 4.179 4.340 0.000 0.000 0.286 133 R C 0.695 176.969 176.300 -0.044 0.000 1.153 133 R CA 0.447 56.522 56.100 -0.041 0.000 0.775 133 R CB -2.129 28.149 30.300 -0.037 0.000 1.215 133 R HN 0.897 nan 8.270 nan 0.000 0.474 134 A N -1.598 121.189 122.820 -0.056 0.000 2.631 134 A HA 0.521 4.841 4.320 0.000 0.000 0.258 134 A C 1.293 178.902 177.584 0.043 0.000 1.027 134 A CA 0.824 52.831 52.037 -0.051 0.000 1.015 134 A CB 0.758 19.650 19.000 -0.181 0.000 1.206 134 A HN 0.801 nan 8.150 nan 0.000 0.556 135 G N -0.754 108.094 108.800 0.080 0.000 2.304 135 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 135 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 135 G C 0.160 175.251 174.900 0.318 0.000 1.014 135 G CA 1.107 46.328 45.100 0.202 0.000 0.619 135 G HN 2.116 nan 8.290 nan 0.000 0.525 136 Y N -2.693 117.666 120.300 0.098 0.000 2.689 136 Y HA 0.839 5.389 4.550 0.000 0.000 0.333 136 Y C -0.656 175.369 175.900 0.209 0.000 1.208 136 Y CA -0.955 57.224 58.100 0.131 0.000 1.055 136 Y CB 0.981 39.504 38.460 0.106 0.000 1.304 136 Y HN 0.667 nan 8.280 nan 0.000 0.455 137 H N 0.510 119.652 119.070 0.121 0.000 2.904 137 H HA 0.818 5.374 4.556 0.000 0.000 0.290 137 H C -1.857 173.543 175.328 0.120 0.000 1.437 137 H CA -0.066 55.999 56.048 0.029 0.000 1.147 137 H CB 1.663 31.414 29.762 -0.019 0.000 1.824 137 H HN 1.319 nan 8.280 nan 0.000 0.505 138 A N 0.684 123.272 122.820 -0.386 0.000 2.601 138 A HA 0.695 5.015 4.320 0.000 0.000 0.291 138 A C -1.484 175.947 177.584 -0.255 0.000 1.075 138 A CA -0.053 51.883 52.037 -0.170 0.000 0.671 138 A CB 0.783 19.746 19.000 -0.061 0.000 1.277 138 A HN 1.249 nan 8.150 nan 0.000 0.417 139 V N -2.074 117.797 119.914 -0.071 0.000 3.049 139 V HA 1.033 5.153 4.120 0.000 0.000 0.309 139 V C 0.257 176.345 176.094 -0.009 0.000 1.148 139 V CA 0.029 62.309 62.300 -0.033 0.000 0.990 139 V CB 0.868 32.717 31.823 0.042 0.000 1.039 139 V HN 2.946 nan 8.190 nan 0.000 0.430 140 G N 1.914 110.711 108.800 -0.006 0.000 2.384 140 G HA2 0.190 4.150 3.960 0.000 0.000 0.668 140 G HA3 0.190 4.150 3.960 0.000 0.000 0.668 140 G C 0.394 175.290 174.900 -0.007 0.000 1.280 140 G CA 0.356 45.456 45.100 0.000 0.000 0.992 140 G HN 1.916 nan 8.290 nan 0.000 0.512 141 S N -0.603 115.094 115.700 -0.004 0.000 2.348 141 S HA 0.072 4.542 4.470 0.000 0.000 0.221 141 S C 2.268 176.863 174.600 -0.008 0.000 1.033 141 S CA 2.171 60.367 58.200 -0.006 0.000 1.010 141 S CB -0.517 62.679 63.200 -0.006 0.000 0.891 141 S HN 2.081 nan 8.310 nan 0.000 0.442 142 G N 1.377 110.172 108.800 -0.009 0.000 3.379 142 G HA2 0.243 4.203 3.960 0.000 0.000 0.253 142 G HA3 0.243 4.203 3.960 0.000 0.000 0.253 142 G C 1.205 176.100 174.900 -0.008 0.000 1.262 142 G CA 0.402 45.498 45.100 -0.007 0.000 0.959 142 G HN 0.624 nan 8.290 nan 0.000 0.524 143 S N 0.119 115.808 115.700 -0.018 0.000 2.371 143 S HA -0.025 4.445 4.470 0.000 0.000 0.224 143 S C 2.232 176.815 174.600 -0.028 0.000 1.029 143 S CA 0.400 58.578 58.200 -0.037 0.000 0.978 143 S CB -0.311 62.846 63.200 -0.072 0.000 0.833 143 S HN 0.277 nan 8.310 nan 0.000 0.466 144 L N 1.458 122.670 121.223 -0.018 0.000 2.079 144 L HA -0.071 4.269 4.340 0.000 0.000 0.210 144 L C 3.186 180.063 176.870 0.012 0.000 1.081 144 L CA 1.225 56.062 54.840 -0.004 0.000 0.752 144 L CB -0.918 41.139 42.059 -0.002 0.000 0.896 144 L HN 0.498 nan 8.230 nan 0.000 0.433 145 A N 0.160 122.986 122.820 0.011 0.000 1.825 145 A HA -0.151 4.169 4.320 0.000 0.000 0.214 145 A C 2.578 180.178 177.584 0.028 0.000 1.206 145 A CA 1.692 53.740 52.037 0.019 0.000 0.609 145 A CB -1.054 17.955 19.000 0.015 0.000 0.851 145 A HN 0.350 nan 8.150 nan 0.000 0.445 146 A N -0.456 122.380 122.820 0.026 0.000 1.903 146 A HA -0.168 4.152 4.320 0.000 0.000 0.219 146 A C 2.403 180.027 177.584 0.067 0.000 1.191 146 A CA 3.737 55.797 52.037 0.038 0.000 0.638 146 A CB -1.257 17.763 19.000 0.033 0.000 0.823 146 A HN 0.899 nan 8.150 nan 0.000 0.451 147 K N -0.641 119.810 120.400 0.085 0.000 2.103 147 K HA -0.130 4.190 4.320 0.000 0.000 0.207 147 K C 2.234 178.949 176.600 0.193 0.000 1.048 147 K CA 2.263 58.664 56.287 0.190 0.000 0.930 147 K CB -1.230 31.332 32.500 0.102 0.000 0.716 147 K HN 0.559 nan 8.250 nan 0.000 0.444 148 S N 0.092 115.849 115.700 0.095 0.000 2.371 148 S HA 0.114 4.584 4.470 0.000 0.000 0.224 148 S C 2.587 177.208 174.600 0.034 0.000 1.029 148 S CA 0.845 59.088 58.200 0.070 0.000 0.978 148 S CB -0.310 62.917 63.200 0.044 0.000 0.833 148 S HN 0.794 nan 8.310 nan 0.000 0.466 149 A N 1.918 124.748 122.820 0.015 0.000 1.883 149 A HA -0.079 4.241 4.320 0.000 0.000 0.217 149 A C 1.961 179.501 177.584 -0.075 0.000 1.186 149 A CA 1.291 53.319 52.037 -0.015 0.000 0.624 149 A CB -0.732 18.267 19.000 -0.000 0.000 0.822 149 A HN 0.367 nan 8.150 nan 0.000 0.444 150 L N -0.111 121.030 121.223 -0.137 0.000 2.083 150 L HA -0.111 4.229 4.340 0.000 0.000 0.209 150 L C 2.250 178.856 176.870 -0.440 0.000 1.083 150 L CA 2.037 56.631 54.840 -0.409 0.000 0.752 150 L CB -1.208 40.379 42.059 -0.788 0.000 0.899 150 L HN 0.483 nan 8.230 nan 0.000 0.433 151 K N -0.723 119.586 120.400 -0.152 0.000 2.286 151 K HA -0.201 4.119 4.320 0.000 0.000 0.203 151 K C 1.643 178.226 176.600 -0.028 0.000 1.045 151 K CA 1.060 57.362 56.287 0.026 0.000 0.935 151 K CB 0.301 32.874 32.500 0.121 0.000 0.737 151 K HN 0.198 nan 8.250 nan 0.000 0.460 152 K N 0.073 120.434 120.400 -0.066 0.000 2.313 152 K HA 0.074 4.394 4.320 0.000 0.000 0.215 152 K C 1.804 178.363 176.600 -0.069 0.000 1.109 152 K CA 0.632 56.892 56.287 -0.045 0.000 0.895 152 K CB -0.443 32.041 32.500 -0.027 0.000 1.234 152 K HN 0.233 nan 8.250 nan 0.000 0.463 153 I N -1.211 119.308 120.570 -0.086 0.000 3.492 153 I HA 0.037 4.207 4.170 0.000 0.000 0.305 153 I C 0.012 176.066 176.117 -0.105 0.000 1.256 153 I CA 0.073 61.324 61.300 -0.082 0.000 1.244 153 I CB -1.097 36.861 38.000 -0.069 0.000 1.001 153 I HN -0.054 nan 8.210 nan 0.000 0.536 154 Y N 0.812 121.027 120.300 -0.142 0.000 2.442 154 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 154 Y C -0.345 175.514 175.900 -0.069 0.000 0.976 154 Y CA -0.840 57.176 58.100 -0.139 0.000 1.040 154 Y CB 1.219 39.503 38.460 -0.293 0.000 1.228 154 Y HN 0.386 nan 8.280 nan 0.000 0.451 155 S N 2.989 118.678 115.700 -0.018 0.000 2.549 155 S HA 0.804 5.274 4.470 0.000 0.000 0.280 155 S C -3.052 171.578 174.600 0.050 0.000 1.109 155 S CA -1.421 56.790 58.200 0.019 0.000 0.905 155 S CB 1.704 64.911 63.200 0.012 0.000 1.081 155 S HN 0.665 nan 8.310 nan 0.000 0.477 156 P HA 0.123 nan 4.420 nan 0.000 0.279 156 P C 0.129 177.481 177.300 0.087 0.000 1.343 156 P CA 0.976 64.126 63.100 0.084 0.000 0.940 156 P CB -0.547 31.194 31.700 0.069 0.000 1.231 157 D N -0.777 119.679 120.400 0.092 0.000 7.447 157 D HA 0.196 4.836 4.640 0.000 0.000 0.144 157 D C 0.403 176.757 176.300 0.090 0.000 1.224 157 D CA 1.103 55.164 54.000 0.102 0.000 0.817 157 D CB -1.042 39.803 40.800 0.076 0.000 1.592 157 D HN 0.516 nan 8.370 nan 0.000 0.920 158 S N 0.556 116.325 115.700 0.114 0.000 2.671 158 S HA 0.601 5.071 4.470 0.000 0.000 0.277 158 S C -0.887 173.713 174.600 -0.001 0.000 1.165 158 S CA -0.790 57.438 58.200 0.047 0.000 0.822 158 S CB 1.604 64.816 63.200 0.020 0.000 1.150 158 S HN 0.437 nan 8.310 nan 0.000 0.479 159 D N 1.098 121.456 120.400 -0.069 0.000 2.362 159 D HA 0.157 4.797 4.640 0.000 0.000 0.238 159 D C 0.542 176.619 176.300 -0.373 0.000 1.212 159 D CA 0.063 53.978 54.000 -0.141 0.000 0.902 159 D CB 0.301 41.038 40.800 -0.106 0.000 1.180 159 D HN 0.744 nan 8.370 nan 0.000 0.445 160 E N 0.124 120.074 120.200 -0.417 0.000 2.403 160 E HA 0.005 4.355 4.350 0.000 0.000 0.187 160 E C 0.764 177.161 176.600 -0.339 0.000 1.073 160 E CA 0.144 56.141 56.400 -0.673 0.000 0.888 160 E CB 0.079 29.556 29.700 -0.372 0.000 1.035 160 E HN 0.550 nan 8.360 nan 0.000 0.471 161 E N -0.596 119.461 120.200 -0.238 0.000 2.399 161 E HA 0.026 4.376 4.350 0.000 0.000 0.206 161 E C 1.791 178.318 176.600 -0.122 0.000 0.812 161 E CA 0.507 56.822 56.400 -0.141 0.000 1.138 161 E CB -0.424 29.218 29.700 -0.097 0.000 1.140 161 E HN 0.143 nan 8.360 nan 0.000 0.536 162 T N 0.469 114.943 114.554 -0.132 0.000 2.737 162 T HA 0.113 4.463 4.350 0.000 0.000 0.265 162 T C 2.359 177.003 174.700 -0.092 0.000 1.038 162 T CA 1.681 63.726 62.100 -0.093 0.000 1.144 162 T CB -0.306 68.517 68.868 -0.075 0.000 0.866 162 T HN 0.541 nan 8.240 nan 0.000 0.434 163 A N 1.712 124.446 122.820 -0.144 0.000 1.845 163 A HA -0.006 4.314 4.320 0.000 0.000 0.215 163 A C 2.162 179.711 177.584 -0.058 0.000 1.195 163 A CA 1.300 53.282 52.037 -0.091 0.000 0.616 163 A CB -1.017 17.904 19.000 -0.131 0.000 0.832 163 A HN 0.414 nan 8.150 nan 0.000 0.443 164 L N -0.045 121.120 121.223 -0.096 0.000 2.351 164 L HA -0.154 4.186 4.340 0.000 0.000 0.220 164 L C 2.163 179.023 176.870 -0.016 0.000 1.127 164 L CA 2.410 57.227 54.840 -0.038 0.000 0.786 164 L CB -0.811 41.215 42.059 -0.056 0.000 0.914 164 L HN 0.522 nan 8.230 nan 0.000 0.443 165 R N -0.202 120.279 120.500 -0.032 0.000 2.057 165 R HA 0.128 4.468 4.340 0.000 0.000 0.224 165 R C 2.212 178.508 176.300 -0.006 0.000 1.136 165 R CA 1.448 57.538 56.100 -0.018 0.000 0.968 165 R CB -0.886 29.393 30.300 -0.034 0.000 0.863 165 R HN 0.267 nan 8.270 nan 0.000 0.433 166 A N 0.802 123.611 122.820 -0.019 0.000 1.978 166 A HA -0.071 4.249 4.320 0.000 0.000 0.220 166 A C 2.360 179.945 177.584 0.001 0.000 1.170 166 A CA 1.847 53.871 52.037 -0.022 0.000 0.636 166 A CB -1.068 17.907 19.000 -0.043 0.000 0.810 166 A HN 0.565 nan 8.150 nan 0.000 0.448 167 A N 0.291 123.124 122.820 0.020 0.000 1.835 167 A HA -0.064 4.256 4.320 0.000 0.000 0.215 167 A C 1.919 179.539 177.584 0.059 0.000 1.199 167 A CA 1.556 53.620 52.037 0.045 0.000 0.615 167 A CB -0.583 18.451 19.000 0.058 0.000 0.838 167 A HN 0.395 nan 8.150 nan 0.000 0.444 168 I N 0.392 121.002 120.570 0.067 0.000 2.502 168 I HA -0.234 3.936 4.170 0.000 0.000 0.258 168 I C 2.750 178.961 176.117 0.156 0.000 1.172 168 I CA 1.788 63.153 61.300 0.109 0.000 1.430 168 I CB -1.966 36.103 38.000 0.114 0.000 1.086 168 I HN 0.631 nan 8.210 nan 0.000 0.440 169 E N 1.501 121.761 120.200 0.099 0.000 2.005 169 E HA -0.197 4.153 4.350 0.000 0.000 0.191 169 E C 2.242 178.910 176.600 0.114 0.000 0.987 169 E CA 1.631 58.087 56.400 0.093 0.000 0.814 169 E CB -1.070 28.642 29.700 0.020 0.000 0.772 169 E HN 0.622 nan 8.360 nan 0.000 0.453 170 S N 0.316 116.052 115.700 0.059 0.000 2.387 170 S HA -0.085 4.385 4.470 0.000 0.000 0.230 170 S C 2.369 177.009 174.600 0.066 0.000 1.035 170 S CA 2.569 60.798 58.200 0.048 0.000 1.014 170 S CB -1.210 62.003 63.200 0.022 0.000 0.836 170 S HN 1.305 nan 8.310 nan 0.000 0.466 171 L N -0.750 120.515 121.223 0.070 0.000 2.456 171 L HA 0.278 4.618 4.340 0.000 0.000 0.224 171 L C 2.394 179.275 176.870 0.019 0.000 1.148 171 L CA 1.765 56.628 54.840 0.039 0.000 0.825 171 L CB -2.015 40.066 42.059 0.036 0.000 0.937 171 L HN 0.561 nan 8.230 nan 0.000 0.450 172 Y N -0.493 119.807 120.300 -0.000 0.000 2.301 172 Y HA -0.054 4.496 4.550 0.000 0.000 0.295 172 Y C 2.597 178.493 175.900 -0.006 0.000 1.126 172 Y CA 1.074 59.172 58.100 -0.004 0.000 1.154 172 Y CB 0.396 38.854 38.460 -0.003 0.000 1.075 172 Y HN 0.379 nan 8.280 nan 0.000 0.534 173 D N 0.010 120.520 120.400 0.184 0.000 2.144 173 D HA -0.186 4.454 4.640 0.000 0.000 0.199 173 D C 2.171 178.504 176.300 0.054 0.000 0.984 173 D CA 1.308 55.370 54.000 0.104 0.000 0.834 173 D CB -0.405 40.434 40.800 0.066 0.000 0.955 173 D HN 0.420 nan 8.370 nan 0.000 0.465 174 A N 1.302 124.143 122.820 0.035 0.000 1.908 174 A HA -0.105 4.215 4.320 0.000 0.000 0.218 174 A C 2.340 179.919 177.584 -0.008 0.000 1.181 174 A CA 2.234 54.276 52.037 0.010 0.000 0.627 174 A CB -0.647 18.354 19.000 0.002 0.000 0.818 174 A HN 0.249 nan 8.150 nan 0.000 0.445 175 A N -0.530 122.271 122.820 -0.031 0.000 2.015 175 A HA -0.116 4.204 4.320 0.000 0.000 0.219 175 A C 1.736 179.304 177.584 -0.027 0.000 1.163 175 A CA 1.771 53.770 52.037 -0.065 0.000 0.646 175 A CB -0.445 18.455 19.000 -0.167 0.000 0.806 175 A HN 0.467 nan 8.150 nan 0.000 0.448 176 D N 0.754 121.163 120.400 0.015 0.000 2.077 176 D HA -0.077 4.563 4.640 0.000 0.000 0.196 176 D C 0.201 176.510 176.300 0.014 0.000 0.986 176 D CA 1.214 55.233 54.000 0.031 0.000 0.829 176 D CB -0.288 40.548 40.800 0.059 0.000 0.983 176 D HN 0.392 nan 8.370 nan 0.000 0.453 177 D N 0.824 121.232 120.400 0.013 0.000 3.060 177 D HA 0.137 4.777 4.640 0.000 0.000 0.245 177 D C -0.482 175.818 176.300 0.001 0.000 1.274 177 D CA 0.129 54.134 54.000 0.008 0.000 0.864 177 D CB 0.141 40.947 40.800 0.011 0.000 1.073 177 D HN 0.086 nan 8.370 nan 0.000 0.473 178 D N -0.122 120.275 120.400 -0.005 0.000 2.219 178 D HA -0.095 4.545 4.640 0.000 0.000 0.191 178 D C 0.985 177.275 176.300 -0.017 0.000 1.272 178 D CA -0.342 53.652 54.000 -0.010 0.000 0.873 178 D CB 0.699 41.493 40.800 -0.010 0.000 1.730 178 D HN -0.093 nan 8.370 nan 0.000 0.519 179 S N 2.186 117.878 115.700 -0.015 0.000 2.442 179 S HA -0.072 4.398 4.470 0.000 0.000 0.236 179 S C 1.906 176.493 174.600 -0.021 0.000 1.007 179 S CA 1.085 59.273 58.200 -0.019 0.000 0.965 179 S CB -0.029 63.162 63.200 -0.014 0.000 0.773 179 S HN 0.477 nan 8.310 nan 0.000 0.504 180 A N 0.967 123.777 122.820 -0.018 0.000 2.119 180 A HA 0.168 4.488 4.320 0.000 0.000 0.217 180 A C 1.992 179.562 177.584 -0.022 0.000 1.153 180 A CA 1.388 53.415 52.037 -0.017 0.000 0.692 180 A CB -0.764 18.229 19.000 -0.011 0.000 0.799 180 A HN 0.573 nan 8.150 nan 0.000 0.458 181 T N -1.333 113.203 114.554 -0.030 0.000 2.923 181 T HA 0.481 4.831 4.350 0.000 0.000 0.180 181 T C 1.014 175.677 174.700 -0.062 0.000 0.706 181 T CA 0.753 62.829 62.100 -0.040 0.000 2.161 181 T CB -0.384 68.460 68.868 -0.040 0.000 2.518 181 T HN 1.370 nan 8.240 nan 0.000 0.399 182 G N 1.082 109.830 108.800 -0.087 0.000 2.970 182 G HA2 0.141 4.101 3.960 0.000 0.000 0.249 182 G HA3 0.141 4.101 3.960 0.000 0.000 0.249 182 G C 0.453 175.247 174.900 -0.177 0.000 1.113 182 G CA 0.034 45.061 45.100 -0.123 0.000 1.119 182 G HN 0.758 nan 8.290 nan 0.000 0.552 183 G N 1.007 109.663 108.800 -0.240 0.000 2.199 183 G HA2 0.345 4.305 3.960 0.000 0.000 0.207 183 G HA3 0.345 4.305 3.960 0.000 0.000 0.207 183 G C -1.416 173.263 174.900 -0.368 0.000 1.564 183 G CA 0.302 45.225 45.100 -0.294 0.000 1.023 183 G HN 0.549 nan 8.290 nan 0.000 0.445 184 P HA 0.352 nan 4.420 nan 0.000 0.262 184 P C -0.716 176.354 177.300 -0.383 0.000 1.199 184 P CA 1.034 63.907 63.100 -0.378 0.000 0.763 184 P CB 0.270 31.896 31.700 -0.123 0.000 0.790 185 D N 3.359 123.542 120.400 -0.361 0.000 2.462 185 D HA 0.219 4.859 4.640 0.000 0.000 0.249 185 D C 1.268 177.393 176.300 -0.292 0.000 1.117 185 D CA -0.470 53.377 54.000 -0.254 0.000 0.900 185 D CB -0.205 40.467 40.800 -0.213 0.000 1.039 185 D HN 0.257 nan 8.370 nan 0.000 0.516 186 L N 0.398 121.534 121.223 -0.144 0.000 2.081 186 L HA -0.121 4.219 4.340 0.000 0.000 0.212 186 L C 2.884 179.736 176.870 -0.030 0.000 1.080 186 L CA 1.709 56.517 54.840 -0.053 0.000 0.754 186 L CB -0.548 41.553 42.059 0.070 0.000 0.893 186 L HN 0.467 nan 8.230 nan 0.000 0.433 187 T N -0.660 113.873 114.554 -0.037 0.000 2.821 187 T HA -0.156 4.194 4.350 0.000 0.000 0.267 187 T C 2.396 177.078 174.700 -0.030 0.000 1.046 187 T CA 1.861 63.949 62.100 -0.019 0.000 1.139 187 T CB -0.228 68.629 68.868 -0.017 0.000 0.871 187 T HN 0.533 nan 8.240 nan 0.000 0.454 188 R N 0.474 120.931 120.500 -0.072 0.000 2.189 188 R HA 0.492 4.832 4.340 0.000 0.000 0.203 188 R C 1.968 178.233 176.300 -0.059 0.000 1.012 188 R CA 1.240 57.302 56.100 -0.064 0.000 1.015 188 R CB -0.953 29.298 30.300 -0.080 0.000 0.938 188 R HN 0.617 nan 8.270 nan 0.000 0.472 189 G N -2.163 106.560 108.800 -0.127 0.000 2.131 189 G HA2 0.178 4.138 3.960 0.000 0.000 0.223 189 G HA3 0.178 4.138 3.960 0.000 0.000 0.223 189 G C 0.398 175.204 174.900 -0.158 0.000 0.990 189 G CA 0.413 45.499 45.100 -0.023 0.000 0.671 189 G HN 1.481 nan 8.290 nan 0.000 0.521 190 I N 0.220 120.556 120.570 -0.391 0.000 2.291 190 I HA 0.785 4.955 4.170 0.000 0.000 0.292 190 I C 0.103 175.932 176.117 -0.480 0.000 1.064 190 I CA -1.199 59.929 61.300 -0.286 0.000 1.269 190 I CB -0.685 37.195 38.000 -0.200 0.000 1.418 190 I HN 0.274 nan 8.210 nan 0.000 0.485 191 Y N 5.383 125.670 120.300 -0.021 0.000 2.429 191 Y HA 0.646 5.196 4.550 0.000 0.000 0.342 191 Y C -1.882 174.004 175.900 -0.023 0.000 1.004 191 Y CA -3.035 55.054 58.100 -0.018 0.000 1.075 191 Y CB 1.133 39.591 38.460 -0.004 0.000 1.214 191 Y HN 0.587 nan 8.280 nan 0.000 0.455 192 P HA -0.001 nan 4.420 nan 0.000 0.264 192 P C -0.483 176.853 177.300 0.059 0.000 1.179 192 P CA 0.226 63.361 63.100 0.057 0.000 0.763 192 P CB 0.448 32.183 31.700 0.058 0.000 0.806 193 T N 1.874 116.443 114.554 0.025 0.000 2.882 193 T HA 0.614 4.964 4.350 0.000 0.000 0.287 193 T C 0.007 174.715 174.700 0.013 0.000 0.992 193 T CA -0.102 62.003 62.100 0.007 0.000 1.076 193 T CB 0.901 69.750 68.868 -0.031 0.000 0.961 193 T HN 0.478 nan 8.240 nan 0.000 0.490 194 A N 2.243 125.070 122.820 0.011 0.000 2.479 194 A HA 0.913 5.233 4.320 0.000 0.000 0.296 194 A C -1.343 176.254 177.584 0.021 0.000 1.121 194 A CA -0.678 51.374 52.037 0.025 0.000 0.743 194 A CB 1.665 20.684 19.000 0.031 0.000 1.323 194 A HN 0.661 nan 8.150 nan 0.000 0.415 195 V N 0.748 120.689 119.914 0.044 0.000 2.852 195 V HA 0.582 4.702 4.120 0.000 0.000 0.300 195 V C -0.475 175.667 176.094 0.080 0.000 1.205 195 V CA -0.161 62.168 62.300 0.048 0.000 0.940 195 V CB 2.251 34.103 31.823 0.048 0.000 1.047 195 V HN 1.291 nan 8.190 nan 0.000 0.429 196 T N 2.830 117.428 114.554 0.073 0.000 2.885 196 T HA 0.899 5.249 4.350 0.000 0.000 0.285 196 T C -0.721 174.018 174.700 0.064 0.000 1.019 196 T CA -0.649 61.521 62.100 0.117 0.000 1.010 196 T CB 2.070 71.023 68.868 0.141 0.000 1.022 196 T HN 0.399 nan 8.240 nan 0.000 0.466 197 I N 1.221 121.828 120.570 0.061 0.000 2.608 197 I HA 0.713 4.883 4.170 0.000 0.000 0.295 197 I C 0.179 176.258 176.117 -0.062 0.000 1.049 197 I CA -0.684 60.610 61.300 -0.010 0.000 1.063 197 I CB 2.540 40.567 38.000 0.045 0.000 1.248 197 I HN 0.861 nan 8.210 nan 0.000 0.424 198 T N 1.772 116.199 114.554 -0.212 0.000 2.637 198 T HA 0.317 4.667 4.350 0.000 0.000 0.303 198 T C 0.531 174.677 174.700 -0.924 0.000 1.288 198 T CA 0.599 62.423 62.100 -0.460 0.000 1.040 198 T CB 1.172 69.904 68.868 -0.228 0.000 1.644 198 T HN 0.631 nan 8.240 nan 0.000 0.480 199 Q N -0.629 118.500 119.800 -1.117 0.000 2.541 199 Q HA 0.344 4.684 4.340 0.000 0.000 0.215 199 Q C 1.779 177.700 176.000 -0.133 0.000 0.977 199 Q CA 2.059 57.396 55.803 -0.776 0.000 0.934 199 Q CB -0.897 27.637 28.738 -0.339 0.000 0.988 199 Q HN 0.867 nan 8.270 nan 0.000 0.521 200 A N -1.675 121.017 122.820 -0.214 0.000 2.167 200 A HA 0.632 4.952 4.320 0.000 0.000 0.208 200 A C 1.409 178.775 177.584 -0.363 0.000 1.198 200 A CA 1.120 53.069 52.037 -0.147 0.000 0.863 200 A CB 0.377 19.305 19.000 -0.121 0.000 0.904 200 A HN 1.701 nan 8.150 nan 0.000 0.484 201 G N -1.958 106.488 108.800 -0.590 0.000 2.343 201 G HA2 0.513 4.473 3.960 0.000 0.000 0.465 201 G HA3 0.513 4.473 3.960 0.000 0.000 0.465 201 G C -0.484 174.186 174.900 -0.384 0.000 1.282 201 G CA -0.302 44.300 45.100 -0.830 0.000 0.996 201 G HN 1.398 nan 8.290 nan 0.000 0.521 202 A N -0.811 121.843 122.820 -0.277 0.000 2.292 202 A HA 0.847 5.167 4.320 0.000 0.000 0.319 202 A C -0.095 177.442 177.584 -0.078 0.000 1.206 202 A CA -0.238 51.732 52.037 -0.112 0.000 0.835 202 A CB 1.319 20.298 19.000 -0.035 0.000 1.164 202 A HN 1.906 nan 8.150 nan 0.000 0.505 203 V N 1.264 121.151 119.914 -0.045 0.000 2.709 203 V HA 0.624 4.744 4.120 0.000 0.000 0.308 203 V C 0.464 176.552 176.094 -0.011 0.000 1.062 203 V CA -0.285 61.996 62.300 -0.032 0.000 0.901 203 V CB 0.994 32.793 31.823 -0.039 0.000 1.003 203 V HN 1.174 nan 8.190 nan 0.000 0.425 204 H N 2.372 121.435 119.070 -0.012 0.000 2.800 204 H HA 0.624 5.180 4.556 0.000 0.000 0.291 204 H C 0.118 175.438 175.328 -0.014 0.000 1.076 204 H CA -0.434 55.607 56.048 -0.011 0.000 1.452 204 H CB 0.603 30.353 29.762 -0.020 0.000 1.461 204 H HN 0.674 nan 8.280 nan 0.000 0.488 205 V N 3.684 123.593 119.914 -0.009 0.000 2.814 205 V HA 0.065 4.185 4.120 0.000 0.000 0.307 205 V C 1.324 177.404 176.094 -0.023 0.000 1.089 205 V CA 0.528 62.820 62.300 -0.014 0.000 1.212 205 V CB 0.752 32.571 31.823 -0.008 0.000 0.912 205 V HN 1.150 nan 8.190 nan 0.000 0.497 206 S N 2.943 118.624 115.700 -0.031 0.000 2.585 206 S HA 0.326 4.796 4.470 0.000 0.000 0.273 206 S C 1.291 175.858 174.600 -0.055 0.000 1.339 206 S CA 0.079 58.255 58.200 -0.039 0.000 1.028 206 S CB 1.314 64.488 63.200 -0.042 0.000 0.906 206 S HN 0.981 nan 8.310 nan 0.000 0.528 207 E N 1.091 121.254 120.200 -0.061 0.000 2.265 207 E HA -0.031 4.319 4.350 0.000 0.000 0.196 207 E C 2.043 178.541 176.600 -0.171 0.000 0.996 207 E CA 1.835 58.178 56.400 -0.095 0.000 0.832 207 E CB -1.718 27.941 29.700 -0.069 0.000 0.756 207 E HN 1.006 nan 8.360 nan 0.000 0.491 208 E N 0.151 120.274 120.200 -0.128 0.000 2.033 208 E HA -0.086 4.264 4.350 0.000 0.000 0.189 208 E C 2.379 178.904 176.600 -0.126 0.000 0.979 208 E CA 1.376 57.694 56.400 -0.137 0.000 0.802 208 E CB -1.284 28.361 29.700 -0.090 0.000 0.763 208 E HN 0.520 nan 8.360 nan 0.000 0.449 209 T N 0.819 115.321 114.554 -0.088 0.000 2.946 209 T HA -0.137 4.213 4.350 0.000 0.000 0.271 209 T C 1.961 176.620 174.700 -0.069 0.000 1.104 209 T CA 1.682 63.741 62.100 -0.068 0.000 1.114 209 T CB -0.264 68.573 68.868 -0.050 0.000 0.867 209 T HN 0.543 nan 8.240 nan 0.000 0.513 210 T N 1.420 115.918 114.554 -0.094 0.000 2.925 210 T HA -0.025 4.325 4.350 0.000 0.000 0.245 210 T C 2.543 177.177 174.700 -0.110 0.000 1.025 210 T CA 0.993 63.054 62.100 -0.064 0.000 1.149 210 T CB -0.377 68.477 68.868 -0.025 0.000 0.866 210 T HN 0.572 nan 8.240 nan 0.000 0.437 211 S N 2.434 117.910 115.700 -0.373 0.000 2.348 211 S HA -0.109 4.361 4.470 0.000 0.000 0.221 211 S C 2.230 176.733 174.600 -0.163 0.000 1.033 211 S CA 1.622 59.480 58.200 -0.569 0.000 1.010 211 S CB -1.027 61.458 63.200 -1.192 0.000 0.891 211 S HN 0.627 nan 8.310 nan 0.000 0.442 212 E N 0.994 121.108 120.200 -0.144 0.000 2.515 212 E HA 0.395 4.745 4.350 0.000 0.000 0.201 212 E C 2.015 178.596 176.600 -0.032 0.000 1.071 212 E CA 1.018 57.379 56.400 -0.065 0.000 0.880 212 E CB -1.446 28.214 29.700 -0.066 0.000 0.828 212 E HN 0.994 nan 8.360 nan 0.000 0.540 213 L N -1.357 119.851 121.223 -0.025 0.000 2.316 213 L HA 0.758 5.098 4.340 0.000 0.000 0.207 213 L C 2.857 179.750 176.870 0.039 0.000 1.070 213 L CA 1.428 56.267 54.840 -0.001 0.000 0.820 213 L CB -0.913 41.143 42.059 -0.006 0.000 0.992 213 L HN 0.591 nan 8.230 nan 0.000 0.466 214 A N 0.101 122.979 122.820 0.096 0.000 2.016 214 A HA 0.144 4.464 4.320 0.000 0.000 0.217 214 A C 2.635 180.293 177.584 0.122 0.000 1.162 214 A CA 1.756 53.897 52.037 0.173 0.000 0.662 214 A CB -0.668 18.536 19.000 0.339 0.000 0.812 214 A HN 0.814 nan 8.150 nan 0.000 0.450 215 R N -0.794 119.767 120.500 0.101 0.000 2.115 215 R HA -0.038 4.302 4.340 0.000 0.000 0.230 215 R C 2.486 178.791 176.300 0.009 0.000 1.111 215 R CA 2.173 58.311 56.100 0.063 0.000 0.976 215 R CB -1.661 28.672 30.300 0.055 0.000 0.870 215 R HN 0.710 nan 8.270 nan 0.000 0.445 216 R N 0.155 120.656 120.500 0.001 0.000 2.075 216 R HA 0.194 4.534 4.340 0.000 0.000 0.232 216 R C 2.846 179.121 176.300 -0.042 0.000 1.126 216 R CA 2.185 58.273 56.100 -0.019 0.000 0.963 216 R CB -1.815 28.475 30.300 -0.018 0.000 0.858 216 R HN 0.919 nan 8.270 nan 0.000 0.435 217 I N 0.286 120.827 120.570 -0.049 0.000 2.179 217 I HA 0.103 4.273 4.170 0.000 0.000 0.242 217 I C 1.798 177.810 176.117 -0.173 0.000 1.088 217 I CA 1.275 62.515 61.300 -0.099 0.000 1.357 217 I CB -1.136 36.809 38.000 -0.092 0.000 1.051 217 I HN 0.237 nan 8.210 nan 0.000 0.409 218 V N 2.510 122.302 119.914 -0.203 0.000 2.484 218 V HA 0.393 4.513 4.120 0.000 0.000 0.276 218 V C 1.026 177.044 176.094 -0.127 0.000 0.976 218 V CA 0.160 62.326 62.300 -0.222 0.000 1.141 218 V CB -2.340 29.402 31.823 -0.135 0.000 0.975 218 V HN 2.175 nan 8.190 nan 0.000 0.466 219 A N 0.000 122.743 122.820 -0.128 0.000 2.254 219 A HA 0.000 4.320 4.320 0.000 0.000 0.244 219 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 219 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 219 A HN 0.000 nan 8.150 nan 0.000 0.486