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 3lao_1_C DATA FIRST_RESID 3 DATA SEQUENCE EANSGPGRVT REQRGHLFLI GLDRAGKRNA FDSAXLADLA LAXGEYERSE DATA SEQUENCE ESRCAVLFAH GEHFTAGLDL XELAPKLAXX XFRYPDGGVD PWGVVQPRRS DATA SEQUENCE KPLVVAVQGT CWTAGIELXL NADIAVAARG TRFAHLEVLR GIPPLGGSTV DATA SEQUENCE RFPRAAGWTD AXRYILTGDE FDADEALRXR LLTEVVEPGE ELARALEYAE DATA SEQUENCE RIARAAPLAV RAALQSAFQG R 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.564 176.600 -0.060 0.000 1.382 3 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 3 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 4 A N 2.009 124.803 122.820 -0.043 0.000 2.409 4 A HA 0.368 4.688 4.320 0.000 0.000 0.262 4 A C -0.135 177.420 177.584 -0.049 0.000 1.113 4 A CA 0.042 52.054 52.037 -0.042 0.000 0.790 4 A CB 0.090 19.076 19.000 -0.022 0.000 1.046 4 A HN 0.179 nan 8.150 nan 0.000 0.496 5 N N 1.496 120.158 118.700 -0.063 0.000 2.444 5 N HA 0.272 5.012 4.740 0.000 0.000 0.271 5 N C 0.328 175.807 175.510 -0.052 0.000 1.069 5 N CA 0.200 53.213 53.050 -0.062 0.000 0.965 5 N CB 1.353 39.792 38.487 -0.078 0.000 1.092 5 N HN 0.330 nan 8.380 nan 0.000 0.476 6 S N 1.064 116.739 115.700 -0.041 0.000 2.559 6 S HA 0.355 4.826 4.470 0.000 0.000 0.226 6 S C 0.607 175.188 174.600 -0.031 0.000 1.000 6 S CA -0.152 58.028 58.200 -0.035 0.000 0.948 6 S CB -0.107 63.078 63.200 -0.026 0.000 0.870 6 S HN 0.717 nan 8.310 nan 0.000 0.497 7 G N 1.861 110.641 108.800 -0.034 0.000 2.695 7 G HA2 0.482 4.442 3.960 0.000 0.000 0.213 7 G HA3 0.482 4.442 3.960 0.000 0.000 0.213 7 G C -2.901 171.982 174.900 -0.029 0.000 1.406 7 G CA -1.250 43.834 45.100 -0.026 0.000 1.049 7 G HN 0.155 nan 8.290 nan 0.000 0.573 8 P HA 0.234 nan 4.420 nan 0.000 0.268 8 P C 0.447 177.727 177.300 -0.033 0.000 1.205 8 P CA 0.057 63.147 63.100 -0.015 0.000 0.771 8 P CB 0.664 32.363 31.700 -0.003 0.000 0.858 9 G N 2.550 111.326 108.800 -0.040 0.000 2.606 9 G HA2 0.539 4.499 3.960 0.000 0.000 0.252 9 G HA3 0.539 4.499 3.960 0.000 0.000 0.252 9 G C -0.381 174.485 174.900 -0.057 0.000 1.206 9 G CA -0.460 44.592 45.100 -0.078 0.000 0.861 9 G HN 0.712 nan 8.290 nan 0.000 0.561 10 R N -2.259 118.191 120.500 -0.083 0.000 2.752 10 R HA 0.609 4.949 4.340 0.000 0.000 0.277 10 R C -1.487 174.769 176.300 -0.074 0.000 1.024 10 R CA -0.969 55.099 56.100 -0.053 0.000 0.866 10 R CB 1.151 31.424 30.300 -0.045 0.000 1.278 10 R HN 0.945 nan 8.270 nan 0.000 0.473 11 V N -1.877 118.010 119.914 -0.046 0.000 2.823 11 V HA 0.733 4.853 4.120 0.000 0.000 0.312 11 V C 0.093 176.165 176.094 -0.036 0.000 1.072 11 V CA -0.472 61.794 62.300 -0.056 0.000 0.937 11 V CB 1.721 33.515 31.823 -0.049 0.000 1.013 11 V HN 0.988 nan 8.190 nan 0.000 0.430 12 T N 1.912 116.450 114.554 -0.026 0.000 2.904 12 T HA 0.738 5.089 4.350 0.000 0.000 0.290 12 T C -0.187 174.484 174.700 -0.048 0.000 1.018 12 T CA -0.586 61.514 62.100 -0.000 0.000 1.075 12 T CB 0.908 69.847 68.868 0.118 0.000 0.986 12 T HN 0.863 nan 8.240 nan 0.000 0.523 13 R N 0.895 121.350 120.500 -0.074 0.000 2.513 13 R HA 0.548 4.888 4.340 0.000 0.000 0.301 13 R C -0.655 175.525 176.300 -0.199 0.000 0.968 13 R CA -0.579 55.386 56.100 -0.225 0.000 0.872 13 R CB 1.832 32.003 30.300 -0.216 0.000 1.177 13 R HN 0.765 nan 8.270 nan 0.000 0.444 14 E N 2.296 122.344 120.200 -0.252 0.000 2.224 14 E HA 0.139 4.489 4.350 0.000 0.000 0.265 14 E C -1.336 175.139 176.600 -0.208 0.000 0.878 14 E CA -0.937 55.374 56.400 -0.149 0.000 0.759 14 E CB 1.854 31.531 29.700 -0.039 0.000 1.164 14 E HN 0.369 nan 8.360 nan 0.000 0.414 15 Q N 3.723 123.454 119.800 -0.114 0.000 2.349 15 Q HA 0.180 4.520 4.340 0.000 0.000 0.254 15 Q C -0.968 175.029 176.000 -0.006 0.000 0.980 15 Q CA -0.118 55.670 55.803 -0.025 0.000 0.924 15 Q CB 0.646 29.423 28.738 0.065 0.000 1.209 15 Q HN 0.392 nan 8.270 nan 0.000 0.445 16 R N 3.949 124.453 120.500 0.007 0.000 2.352 16 R HA 0.514 4.855 4.340 0.000 0.000 0.304 16 R C 0.318 176.615 176.300 -0.006 0.000 1.104 16 R CA 0.506 56.602 56.100 -0.008 0.000 0.991 16 R CB -0.017 30.273 30.300 -0.017 0.000 1.140 16 R HN 0.887 nan 8.270 nan 0.000 0.540 17 G N 2.971 111.742 108.800 -0.048 0.000 2.574 17 G HA2 -0.398 3.562 3.960 0.000 0.000 0.301 17 G HA3 -0.398 3.562 3.960 0.000 0.000 0.301 17 G C 0.328 175.142 174.900 -0.143 0.000 1.166 17 G CA 0.584 45.600 45.100 -0.140 0.000 0.971 17 G HN 0.809 nan 8.290 nan 0.000 0.542 18 H N 0.366 119.484 119.070 0.080 0.000 2.520 18 H HA 0.513 5.069 4.556 0.000 0.000 0.284 18 H C 0.611 176.026 175.328 0.146 0.000 1.037 18 H CA -0.411 55.702 56.048 0.109 0.000 1.168 18 H CB 0.190 30.004 29.762 0.087 0.000 1.497 18 H HN 0.207 nan 8.280 nan 0.000 0.547 19 L N 1.077 122.425 121.223 0.209 0.000 2.289 19 L HA 0.208 4.548 4.340 0.000 0.000 0.285 19 L C -0.841 176.149 176.870 0.199 0.000 1.049 19 L CA -0.657 54.291 54.840 0.179 0.000 0.804 19 L CB 1.215 43.335 42.059 0.102 0.000 1.195 19 L HN 0.189 nan 8.230 nan 0.000 0.428 20 F N 4.463 124.437 119.950 0.040 0.000 2.334 20 F HA 0.387 4.914 4.527 0.000 0.000 0.367 20 F C -0.544 175.243 175.800 -0.022 0.000 1.115 20 F CA -0.676 57.337 58.000 0.021 0.000 1.116 20 F CB 0.775 39.797 39.000 0.037 0.000 1.230 20 F HN 0.228 nan 8.300 nan 0.000 0.484 21 L N 7.574 128.684 121.223 -0.188 0.000 2.260 21 L HA 0.374 4.714 4.340 0.000 0.000 0.289 21 L C -0.391 176.435 176.870 -0.072 0.000 1.057 21 L CA 0.021 54.855 54.840 -0.010 0.000 0.811 21 L CB 0.832 42.946 42.059 0.093 0.000 1.184 21 L HN 0.444 nan 8.230 nan 0.000 0.429 22 I N 2.927 123.479 120.570 -0.030 0.000 2.355 22 I HA 0.494 4.664 4.170 0.000 0.000 0.288 22 I C 0.591 176.395 176.117 -0.522 0.000 0.999 22 I CA -0.390 60.815 61.300 -0.158 0.000 1.163 22 I CB 1.642 39.623 38.000 -0.031 0.000 1.316 22 I HN 0.649 nan 8.210 nan 0.000 0.454 23 G N 7.194 115.593 108.800 -0.669 0.000 2.422 23 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 23 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 23 G C -0.462 174.169 174.900 -0.449 0.000 1.210 23 G CA -0.614 43.754 45.100 -1.220 0.000 0.930 23 G HN 0.470 nan 8.290 nan 0.000 0.468 24 L N 2.091 123.049 121.223 -0.442 0.000 2.462 24 L HA 0.189 4.529 4.340 0.000 0.000 0.272 24 L C 0.003 176.804 176.870 -0.114 0.000 1.166 24 L CA -0.175 54.497 54.840 -0.281 0.000 0.880 24 L CB 0.776 42.591 42.059 -0.407 0.000 1.142 24 L HN 0.407 nan 8.230 nan 0.000 0.473 25 D N 4.129 124.466 120.400 -0.106 0.000 2.502 25 D HA 0.209 4.849 4.640 0.000 0.000 0.301 25 D C -0.056 176.168 176.300 -0.127 0.000 1.202 25 D CA -0.347 53.605 54.000 -0.081 0.000 0.878 25 D CB 0.352 41.080 40.800 -0.121 0.000 1.062 25 D HN 0.475 nan 8.370 nan 0.000 0.499 26 R N 1.572 121.991 120.500 -0.135 0.000 2.522 26 R HA 0.335 4.675 4.340 0.000 0.000 0.314 26 R C 0.674 176.912 176.300 -0.103 0.000 1.178 26 R CA 0.057 56.080 56.100 -0.128 0.000 1.294 26 R CB -0.057 30.143 30.300 -0.167 0.000 1.345 26 R HN 0.157 nan 8.270 nan 0.000 0.710 27 A N -0.023 122.756 122.820 -0.067 0.000 1.978 27 A HA -0.102 4.218 4.320 0.000 0.000 0.220 27 A C 1.971 179.538 177.584 -0.028 0.000 1.170 27 A CA 1.934 53.953 52.037 -0.031 0.000 0.636 27 A CB -0.599 18.404 19.000 0.005 0.000 0.810 27 A HN 0.597 nan 8.150 nan 0.000 0.448 28 G N -0.784 107.994 108.800 -0.037 0.000 2.450 28 G HA2 -0.189 3.772 3.960 0.000 0.000 0.220 28 G HA3 -0.189 3.772 3.960 0.000 0.000 0.220 28 G C 1.203 176.082 174.900 -0.036 0.000 1.130 28 G CA 0.927 46.008 45.100 -0.031 0.000 0.760 28 G HN 0.405 nan 8.290 nan 0.000 0.557 29 K N 0.034 120.404 120.400 -0.051 0.000 2.681 29 K HA 0.286 4.607 4.320 0.000 0.000 0.211 29 K C 0.570 177.126 176.600 -0.072 0.000 1.075 29 K CA -0.693 55.562 56.287 -0.053 0.000 1.141 29 K CB 0.490 32.960 32.500 -0.050 0.000 0.896 29 K HN 0.163 nan 8.250 nan 0.000 0.470 30 R N 0.844 121.299 120.500 -0.075 0.000 3.610 30 R HA -0.249 4.091 4.340 0.000 0.000 0.274 30 R C -0.738 175.490 176.300 -0.120 0.000 1.123 30 R CA 0.900 56.943 56.100 -0.094 0.000 0.747 30 R CB -2.319 27.875 30.300 -0.177 0.000 1.149 30 R HN 0.640 nan 8.270 nan 0.000 0.471 31 N N -2.809 115.800 118.700 -0.151 0.000 2.725 31 N HA -0.255 4.485 4.740 0.000 0.000 0.249 31 N C -0.195 175.142 175.510 -0.289 0.000 1.103 31 N CA 0.246 53.133 53.050 -0.272 0.000 0.707 31 N CB -0.490 37.796 38.487 -0.335 0.000 1.043 31 N HN 0.577 nan 8.380 nan 0.000 0.553 32 A N 0.127 122.859 122.820 -0.146 0.000 2.477 32 A HA 0.344 4.664 4.320 0.000 0.000 0.246 32 A C 0.086 177.625 177.584 -0.075 0.000 1.078 32 A CA 0.155 52.176 52.037 -0.027 0.000 0.770 32 A CB 0.064 19.076 19.000 0.021 0.000 1.011 32 A HN 0.293 nan 8.150 nan 0.000 0.494 33 F N 2.940 122.911 119.950 0.036 0.000 2.464 33 F HA 0.158 4.686 4.527 0.000 0.000 0.353 33 F C 0.823 176.652 175.800 0.048 0.000 1.191 33 F CA -0.258 57.774 58.000 0.053 0.000 1.147 33 F CB 0.364 39.440 39.000 0.126 0.000 1.294 33 F HN 0.704 nan 8.300 nan 0.000 0.583 34 D N 0.179 120.659 120.400 0.133 0.000 2.433 34 D HA 0.041 4.681 4.640 0.000 0.000 0.255 34 D C 1.310 177.711 176.300 0.168 0.000 1.226 34 D CA -0.241 53.834 54.000 0.125 0.000 1.015 34 D CB 0.365 41.206 40.800 0.068 0.000 1.091 34 D HN 0.342 nan 8.370 nan 0.000 0.527 35 S N -0.902 114.907 115.700 0.182 0.000 2.419 35 S HA -0.015 4.456 4.470 0.000 0.000 0.233 35 S C 1.290 176.030 174.600 0.234 0.000 1.016 35 S CA 0.446 58.813 58.200 0.278 0.000 0.974 35 S CB -0.773 62.609 63.200 0.303 0.000 0.786 35 S HN 0.781 nan 8.310 nan 0.000 0.492 39 A N 0.136 123.133 122.820 0.295 0.000 1.908 39 A HA -0.271 4.049 4.320 0.000 0.000 0.218 39 A C 1.602 179.291 177.584 0.174 0.000 1.181 39 A CA 2.567 54.772 52.037 0.279 0.000 0.627 39 A CB -0.536 18.598 19.000 0.222 0.000 0.818 39 A HN 0.521 nan 8.150 nan 0.000 0.445 40 D N -0.807 119.672 120.400 0.131 0.000 2.097 40 D HA -0.120 4.520 4.640 0.000 0.000 0.197 40 D C 1.806 178.156 176.300 0.082 0.000 0.984 40 D CA 1.129 55.182 54.000 0.089 0.000 0.826 40 D CB -0.232 40.602 40.800 0.057 0.000 0.973 40 D HN 0.205 nan 8.370 nan 0.000 0.460 41 L N 0.685 121.962 121.223 0.090 0.000 2.013 41 L HA -0.126 4.214 4.340 0.000 0.000 0.212 41 L C 2.144 179.021 176.870 0.011 0.000 1.073 41 L CA 2.265 57.144 54.840 0.065 0.000 0.753 41 L CB -1.126 40.999 42.059 0.110 0.000 0.890 41 L HN 0.072 nan 8.230 nan 0.000 0.432 42 A N -0.820 121.996 122.820 -0.007 0.000 1.902 42 A HA -0.203 4.117 4.320 0.000 0.000 0.217 42 A C 2.356 179.926 177.584 -0.023 0.000 1.181 42 A CA 2.010 53.990 52.037 -0.094 0.000 0.623 42 A CB -0.920 18.049 19.000 -0.051 0.000 0.818 42 A HN 0.497 nan 8.150 nan 0.000 0.443 43 L N -0.575 120.676 121.223 0.046 0.000 1.989 43 L HA -0.116 4.225 4.340 0.000 0.000 0.211 43 L C 2.114 179.027 176.870 0.071 0.000 1.071 43 L CA 0.631 55.505 54.840 0.056 0.000 0.749 43 L CB -0.674 41.428 42.059 0.072 0.000 0.890 43 L HN 0.500 nan 8.230 nan 0.000 0.431 47 E N -0.075 120.094 120.200 -0.051 0.000 2.118 47 E HA -0.166 4.184 4.350 0.000 0.000 0.195 47 E C 1.918 178.316 176.600 -0.336 0.000 0.992 47 E CA 1.543 57.885 56.400 -0.096 0.000 0.804 47 E CB -0.190 29.547 29.700 0.061 0.000 0.741 47 E HN 0.552 nan 8.360 nan 0.000 0.458 48 Y N 1.842 121.737 120.300 -0.675 0.000 2.263 48 Y HA -0.150 4.401 4.550 0.000 0.000 0.292 48 Y C 2.082 177.745 175.900 -0.396 0.000 1.130 48 Y CA 1.571 59.117 58.100 -0.924 0.000 1.179 48 Y CB -0.125 37.852 38.460 -0.804 0.000 0.998 48 Y HN -0.094 nan 8.280 nan 0.000 0.532 49 E N 0.566 120.469 120.200 -0.494 0.000 2.160 49 E HA -0.180 4.170 4.350 0.000 0.000 0.195 49 E C 1.871 178.279 176.600 -0.319 0.000 0.991 49 E CA 1.570 57.704 56.400 -0.442 0.000 0.810 49 E CB -0.094 29.466 29.700 -0.233 0.000 0.742 49 E HN 0.512 nan 8.360 nan 0.000 0.466 50 R N -0.741 119.613 120.500 -0.243 0.000 2.334 50 R HA 0.205 4.546 4.340 0.000 0.000 0.212 50 R C 0.291 176.513 176.300 -0.130 0.000 0.897 50 R CA 0.235 56.244 56.100 -0.152 0.000 1.056 50 R CB 0.527 30.769 30.300 -0.097 0.000 1.046 50 R HN -0.092 nan 8.270 nan 0.000 0.513 51 S N 1.022 116.617 115.700 -0.175 0.000 2.416 51 S HA 0.053 4.523 4.470 0.000 0.000 0.302 51 S C 0.805 175.372 174.600 -0.056 0.000 1.120 51 S CA -0.334 57.818 58.200 -0.081 0.000 1.067 51 S CB 0.761 63.920 63.200 -0.068 0.000 1.057 51 S HN 0.187 nan 8.310 nan 0.000 0.518 52 E N 2.966 123.153 120.200 -0.022 0.000 2.150 52 E HA -0.109 4.241 4.350 0.000 0.000 0.193 52 E C 1.724 178.348 176.600 0.039 0.000 0.985 52 E CA 0.832 57.224 56.400 -0.013 0.000 0.814 52 E CB 0.107 29.802 29.700 -0.007 0.000 0.752 52 E HN 0.635 nan 8.360 nan 0.000 0.466 53 E N 0.536 120.792 120.200 0.095 0.000 2.130 53 E HA -0.089 4.261 4.350 0.000 0.000 0.196 53 E C 0.203 176.969 176.600 0.277 0.000 0.998 53 E CA 0.650 57.169 56.400 0.199 0.000 0.806 53 E CB -0.065 29.744 29.700 0.183 0.000 0.738 53 E HN 0.057 nan 8.360 nan 0.000 0.459 54 S N 0.284 116.114 115.700 0.217 0.000 2.523 54 S HA 0.291 4.761 4.470 0.000 0.000 0.275 54 S C 0.901 175.644 174.600 0.238 0.000 1.281 54 S CA -0.324 58.059 58.200 0.305 0.000 1.050 54 S CB 1.576 65.036 63.200 0.434 0.000 0.937 54 S HN 0.120 nan 8.310 nan 0.000 0.492 55 R N 0.272 120.927 120.500 0.259 0.000 2.344 55 R HA 0.296 4.636 4.340 0.000 0.000 0.209 55 R C 0.038 176.493 176.300 0.259 0.000 0.886 55 R CA 0.192 56.393 56.100 0.169 0.000 1.040 55 R CB 0.634 30.966 30.300 0.052 0.000 1.114 55 R HN 0.607 nan 8.270 nan 0.000 0.547 56 C N 0.209 119.701 119.300 0.320 0.000 2.985 56 C HA 0.759 5.219 4.460 0.000 0.000 0.332 56 C C -1.049 173.978 174.990 0.061 0.000 1.164 56 C CA -0.706 58.454 59.018 0.237 0.000 1.347 56 C CB 1.279 29.110 27.740 0.151 0.000 1.764 56 C HN 0.416 nan 8.230 nan 0.000 0.489 57 A N 3.723 126.373 122.820 -0.283 0.000 2.306 57 A HA 0.859 5.179 4.320 0.000 0.000 0.330 57 A C -1.043 176.478 177.584 -0.104 0.000 1.146 57 A CA -0.373 51.401 52.037 -0.438 0.000 0.827 57 A CB 1.087 19.471 19.000 -1.027 0.000 1.178 57 A HN 1.065 nan 8.150 nan 0.000 0.490 58 V N 2.438 122.351 119.914 -0.002 0.000 2.483 58 V HA 0.380 4.500 4.120 0.000 0.000 0.297 58 V C -0.971 175.215 176.094 0.153 0.000 1.027 58 V CA -0.420 61.932 62.300 0.087 0.000 0.855 58 V CB 1.359 33.249 31.823 0.112 0.000 0.995 58 V HN 0.801 nan 8.190 nan 0.000 0.424 59 L N 7.560 128.876 121.223 0.155 0.000 2.272 59 L HA 0.815 5.155 4.340 0.000 0.000 0.289 59 L C -0.691 176.346 176.870 0.278 0.000 1.032 59 L CA 0.122 55.052 54.840 0.151 0.000 0.810 59 L CB 0.697 42.858 42.059 0.170 0.000 1.205 59 L HN 0.593 nan 8.230 nan 0.000 0.422 60 F N 3.304 123.317 119.950 0.104 0.000 2.706 60 F HA 0.994 5.521 4.527 0.000 0.000 0.328 60 F C -0.786 175.057 175.800 0.073 0.000 1.123 60 F CA -0.935 57.140 58.000 0.125 0.000 0.978 60 F CB 1.042 40.029 39.000 -0.022 0.000 1.404 60 F HN 0.558 nan 8.300 nan 0.000 0.497 61 A N 0.280 123.223 122.820 0.206 0.000 2.365 61 A HA 0.577 4.897 4.320 0.000 0.000 0.318 61 A C -1.171 176.441 177.584 0.047 0.000 1.091 61 A CA -0.676 51.322 52.037 -0.066 0.000 0.763 61 A CB 0.466 19.410 19.000 -0.093 0.000 1.248 61 A HN 0.846 nan 8.150 nan 0.000 0.442 62 H N 0.764 119.846 119.070 0.020 0.000 2.707 62 H HA 0.429 4.986 4.556 0.000 0.000 0.359 62 H C 1.295 176.637 175.328 0.024 0.000 1.113 62 H CA 1.625 57.721 56.048 0.079 0.000 1.422 62 H CB 1.066 30.839 29.762 0.018 0.000 1.443 62 H HN 1.447 nan 8.280 nan 0.000 0.591 63 G N 2.337 111.230 108.800 0.155 0.000 2.593 63 G HA2 -0.301 3.660 3.960 0.000 0.000 0.237 63 G HA3 -0.301 3.660 3.960 0.000 0.000 0.237 63 G C 0.658 175.553 174.900 -0.008 0.000 1.312 63 G CA 0.467 45.604 45.100 0.061 0.000 0.896 63 G HN 0.572 nan 8.290 nan 0.000 0.574 64 E N -0.087 120.067 120.200 -0.076 0.000 2.447 64 E HA 0.201 4.552 4.350 0.000 0.000 0.195 64 E C 0.622 176.897 176.600 -0.542 0.000 1.028 64 E CA 0.504 56.726 56.400 -0.297 0.000 0.876 64 E CB 0.111 29.571 29.700 -0.401 0.000 0.885 64 E HN 0.505 nan 8.360 nan 0.000 0.500 65 H N -1.160 117.873 119.070 -0.063 0.000 2.667 65 H HA 0.073 4.629 4.556 0.000 0.000 0.353 65 H C -0.063 175.223 175.328 -0.071 0.000 1.072 65 H CA -0.606 55.377 56.048 -0.110 0.000 1.214 65 H CB 1.175 30.833 29.762 -0.173 0.000 1.600 65 H HN 0.014 nan 8.280 nan 0.000 0.527 66 F N 2.477 122.370 119.950 -0.096 0.000 2.031 66 F HA -0.123 4.404 4.527 0.000 0.000 0.295 66 F C 0.903 176.680 175.800 -0.038 0.000 1.133 66 F CA 1.668 59.627 58.000 -0.069 0.000 1.188 66 F CB 0.463 39.413 39.000 -0.083 0.000 0.974 66 F HN 0.491 nan 8.300 nan 0.000 0.473 67 T N -1.789 112.719 114.554 -0.078 0.000 3.047 67 T HA 0.528 4.878 4.350 0.000 0.000 0.340 67 T C -0.176 174.458 174.700 -0.110 0.000 1.421 67 T CA -0.294 61.741 62.100 -0.107 0.000 1.090 67 T CB 1.113 69.996 68.868 0.024 0.000 1.292 67 T HN 0.270 nan 8.240 nan 0.000 0.480 68 A N 2.233 125.004 122.820 -0.083 0.000 2.251 68 A HA 0.708 5.028 4.320 0.000 0.000 0.209 68 A C 1.432 179.159 177.584 0.239 0.000 1.187 68 A CA 1.112 53.140 52.037 -0.016 0.000 0.823 68 A CB -1.089 17.911 19.000 -0.001 0.000 0.846 68 A HN 2.098 nan 8.150 nan 0.000 0.486 69 G N -1.141 107.792 108.800 0.221 0.000 2.428 69 G HA2 -0.068 3.892 3.960 0.000 0.000 0.202 69 G HA3 -0.068 3.892 3.960 0.000 0.000 0.202 69 G C -0.457 174.604 174.900 0.267 0.000 1.247 69 G CA -0.509 44.742 45.100 0.252 0.000 1.020 69 G HN 0.485 nan 8.290 nan 0.000 0.529 70 L N 0.896 122.227 121.223 0.181 0.000 2.439 70 L HA 0.344 4.684 4.340 0.000 0.000 0.269 70 L C 0.214 177.173 176.870 0.150 0.000 1.179 70 L CA -0.255 54.690 54.840 0.176 0.000 0.828 70 L CB 0.782 42.895 42.059 0.089 0.000 1.106 70 L HN 0.600 nan 8.230 nan 0.000 0.467 71 D N 3.399 123.888 120.400 0.149 0.000 2.564 71 D HA 0.283 4.924 4.640 0.000 0.000 0.226 71 D C -0.121 176.232 176.300 0.087 0.000 1.149 71 D CA -0.442 53.619 54.000 0.102 0.000 0.994 71 D CB 0.210 41.064 40.800 0.089 0.000 1.029 71 D HN 0.111 nan 8.370 nan 0.000 0.517 75 L N 1.369 122.647 121.223 0.091 0.000 2.395 75 L HA 0.323 4.664 4.340 0.000 0.000 0.218 75 L C 2.410 179.341 176.870 0.100 0.000 1.130 75 L CA 0.786 55.696 54.840 0.117 0.000 0.826 75 L CB -0.330 41.799 42.059 0.116 0.000 0.941 75 L HN 0.440 nan 8.230 nan 0.000 0.451 76 A N 1.650 124.513 122.820 0.072 0.000 1.873 76 A HA -0.234 4.086 4.320 0.000 0.000 0.219 76 A C -0.073 177.546 177.584 0.058 0.000 1.269 76 A CA 2.355 54.426 52.037 0.058 0.000 0.671 76 A CB -2.098 16.928 19.000 0.043 0.000 0.842 76 A HN 0.289 nan 8.150 nan 0.000 0.460 77 P HA -0.089 nan 4.420 nan 0.000 0.220 77 P C 1.181 178.507 177.300 0.043 0.000 1.148 77 P CA 1.416 64.540 63.100 0.039 0.000 0.803 77 P CB -0.021 31.697 31.700 0.031 0.000 0.782 78 K N -0.203 120.241 120.400 0.072 0.000 2.360 78 K HA -0.033 4.287 4.320 0.000 0.000 0.201 78 K C 0.512 177.155 176.600 0.073 0.000 1.046 78 K CA 0.676 57.009 56.287 0.078 0.000 0.945 78 K CB -1.019 31.593 32.500 0.187 0.000 0.750 78 K HN 0.183 nan 8.250 nan 0.000 0.464 79 L N 0.414 121.694 121.223 0.095 0.000 2.449 79 L HA 0.413 4.753 4.340 0.000 0.000 0.255 79 L C 0.220 177.112 176.870 0.036 0.000 1.167 79 L CA -0.758 54.128 54.840 0.076 0.000 1.090 79 L CB 0.553 42.669 42.059 0.095 0.000 1.385 79 L HN -0.112 nan 8.230 nan 0.000 0.411 85 R N 4.681 124.817 120.500 -0.607 0.000 2.229 85 R HA 0.484 4.824 4.340 0.000 0.000 0.332 85 R C -1.379 174.681 176.300 -0.400 0.000 0.989 85 R CA -0.402 55.485 56.100 -0.354 0.000 0.842 85 R CB 0.715 30.862 30.300 -0.254 0.000 1.119 85 R HN 0.615 nan 8.270 nan 0.000 0.456 86 Y N 4.050 124.374 120.300 0.041 0.000 2.357 86 Y HA 0.201 4.751 4.550 0.000 0.000 0.340 86 Y C -1.263 174.641 175.900 0.007 0.000 1.260 86 Y CA -1.433 56.727 58.100 0.100 0.000 1.425 86 Y CB 0.279 38.802 38.460 0.105 0.000 1.326 86 Y HN 0.529 nan 8.280 nan 0.000 0.580 87 P HA 0.024 nan 4.420 nan 0.000 0.270 87 P C -1.247 176.101 177.300 0.081 0.000 1.223 87 P CA -0.308 62.851 63.100 0.098 0.000 0.785 87 P CB 0.515 32.273 31.700 0.096 0.000 0.923 88 D N 0.332 120.758 120.400 0.043 0.000 2.455 88 D HA 0.329 4.969 4.640 0.000 0.000 0.241 88 D C 1.469 177.782 176.300 0.021 0.000 1.138 88 D CA 1.409 55.426 54.000 0.028 0.000 0.877 88 D CB -0.237 40.572 40.800 0.015 0.000 1.187 88 D HN 0.664 nan 8.370 nan 0.000 0.451 89 G N 1.412 110.217 108.800 0.008 0.000 2.153 89 G HA2 -0.145 3.815 3.960 0.000 0.000 0.252 89 G HA3 -0.145 3.815 3.960 0.000 0.000 0.252 89 G C 0.655 175.548 174.900 -0.011 0.000 0.994 89 G CA 0.037 45.133 45.100 -0.006 0.000 0.698 89 G HN 0.802 nan 8.290 nan 0.000 0.521 90 G N -1.461 107.335 108.800 -0.005 0.000 2.437 90 G HA2 0.696 4.657 3.960 0.000 0.000 0.319 90 G HA3 0.696 4.657 3.960 0.000 0.000 0.319 90 G C -0.526 174.301 174.900 -0.121 0.000 1.158 90 G CA -0.153 44.925 45.100 -0.037 0.000 0.899 90 G HN 0.914 nan 8.290 nan 0.000 0.502 91 V N 1.163 120.961 119.914 -0.193 0.000 2.540 91 V HA 0.205 4.325 4.120 0.000 0.000 0.302 91 V C -0.460 175.346 176.094 -0.481 0.000 1.035 91 V CA -0.835 61.309 62.300 -0.259 0.000 0.873 91 V CB 1.801 33.529 31.823 -0.157 0.000 0.992 91 V HN 0.844 nan 8.190 nan 0.000 0.428 92 D N 6.544 126.580 120.400 -0.608 0.000 2.426 92 D HA 0.092 4.732 4.640 0.000 0.000 0.261 92 D C -1.486 174.478 176.300 -0.559 0.000 1.245 92 D CA -1.187 52.290 54.000 -0.871 0.000 0.917 92 D CB 1.606 42.094 40.800 -0.520 0.000 1.123 92 D HN 0.206 nan 8.370 nan 0.000 0.508 93 P HA -0.117 nan 4.420 nan 0.000 0.215 93 P C 0.560 177.704 177.300 -0.261 0.000 1.157 93 P CA 1.302 64.116 63.100 -0.476 0.000 0.874 93 P CB -0.124 31.159 31.700 -0.696 0.000 0.790 94 W N -1.041 120.213 121.300 -0.076 0.000 3.391 94 W HA 0.442 5.102 4.660 0.000 0.000 0.275 94 W C 0.960 177.459 176.519 -0.034 0.000 1.318 94 W CA -0.193 57.129 57.345 -0.037 0.000 1.665 94 W CB -1.338 28.110 29.460 -0.020 0.000 1.078 94 W HN -0.070 nan 8.180 nan 0.000 0.732 95 G N 1.305 110.116 108.800 0.019 0.000 2.396 95 G HA2 -0.263 3.697 3.960 0.000 0.000 0.288 95 G HA3 -0.263 3.697 3.960 0.000 0.000 0.288 95 G C 0.456 175.369 174.900 0.022 0.000 0.926 95 G CA 0.656 45.736 45.100 -0.033 0.000 1.211 95 G HN 0.341 nan 8.290 nan 0.000 0.496 96 V N -0.278 119.676 119.914 0.067 0.000 2.840 96 V HA 0.109 4.229 4.120 0.000 0.000 0.234 96 V C 1.849 177.981 176.094 0.064 0.000 1.159 96 V CA 1.160 63.517 62.300 0.096 0.000 1.194 96 V CB 0.129 32.061 31.823 0.181 0.000 0.971 96 V HN 0.351 nan 8.190 nan 0.000 0.494 97 V N 1.081 121.047 119.914 0.087 0.000 3.441 97 V HA 0.195 4.315 4.120 0.000 0.000 0.300 97 V C 0.049 176.148 176.094 0.009 0.000 1.091 97 V CA -0.567 61.779 62.300 0.077 0.000 1.099 97 V CB 0.518 32.438 31.823 0.161 0.000 1.138 97 V HN 0.399 nan 8.190 nan 0.000 0.471 98 Q N 1.388 121.195 119.800 0.013 0.000 2.230 98 Q HA 0.472 4.812 4.340 0.000 0.000 0.248 98 Q C -2.312 173.676 176.000 -0.020 0.000 0.915 98 Q CA -1.816 53.975 55.803 -0.020 0.000 0.900 98 Q CB 0.452 29.184 28.738 -0.009 0.000 1.229 98 Q HN 0.571 nan 8.270 nan 0.000 0.439 99 P HA 0.371 nan 4.420 nan 0.000 0.284 99 P C -0.672 176.562 177.300 -0.110 0.000 1.258 99 P CA -0.734 62.325 63.100 -0.069 0.000 0.824 99 P CB 1.199 32.862 31.700 -0.062 0.000 1.038 100 R N 1.586 122.007 120.500 -0.132 0.000 2.459 100 R HA 0.246 4.586 4.340 0.000 0.000 0.281 100 R C 0.627 176.826 176.300 -0.168 0.000 1.050 100 R CA -0.689 55.291 56.100 -0.200 0.000 1.055 100 R CB 0.690 30.803 30.300 -0.312 0.000 1.045 100 R HN 0.570 nan 8.270 nan 0.000 0.495 101 R N 1.076 121.483 120.500 -0.156 0.000 2.756 101 R HA -0.007 4.333 4.340 0.000 0.000 0.264 101 R C 0.165 176.465 176.300 -0.001 0.000 1.026 101 R CA 0.502 56.568 56.100 -0.057 0.000 1.121 101 R CB 0.348 30.666 30.300 0.029 0.000 0.999 101 R HN 0.729 nan 8.270 nan 0.000 0.449 102 S N -0.361 115.353 115.700 0.025 0.000 2.666 102 S HA 0.213 4.683 4.470 0.000 0.000 0.239 102 S C -0.100 174.548 174.600 0.080 0.000 1.031 102 S CA -0.639 57.608 58.200 0.079 0.000 1.015 102 S CB 0.377 63.583 63.200 0.010 0.000 0.981 102 S HN 0.588 nan 8.310 nan 0.000 0.547 103 K N 1.594 122.034 120.400 0.066 0.000 2.340 103 K HA 0.587 4.907 4.320 0.000 0.000 0.244 103 K C -3.213 173.535 176.600 0.248 0.000 0.973 103 K CA -2.421 53.918 56.287 0.086 0.000 0.828 103 K CB 1.358 33.777 32.500 -0.136 0.000 1.226 103 K HN 0.013 nan 8.250 nan 0.000 0.437 104 P HA 0.163 nan 4.420 nan 0.000 0.272 104 P C -1.150 176.279 177.300 0.214 0.000 1.223 104 P CA -0.497 62.722 63.100 0.198 0.000 0.784 104 P CB 0.466 32.248 31.700 0.136 0.000 0.923 105 L N 2.777 124.083 121.223 0.137 0.000 2.476 105 L HA 0.483 4.824 4.340 0.000 0.000 0.269 105 L C -1.413 175.490 176.870 0.055 0.000 0.965 105 L CA -0.631 54.258 54.840 0.082 0.000 0.845 105 L CB 1.938 44.059 42.059 0.104 0.000 1.259 105 L HN 0.048 nan 8.230 nan 0.000 0.403 106 V N 4.999 124.937 119.914 0.039 0.000 2.630 106 V HA 0.735 4.855 4.120 0.000 0.000 0.305 106 V C -0.566 175.552 176.094 0.041 0.000 1.046 106 V CA -0.661 61.655 62.300 0.027 0.000 0.934 106 V CB 1.931 33.781 31.823 0.046 0.000 1.003 106 V HN 0.631 nan 8.190 nan 0.000 0.451 107 V N 3.471 123.394 119.914 0.014 0.000 2.656 107 V HA 0.922 5.042 4.120 0.000 0.000 0.307 107 V C -0.201 175.878 176.094 -0.025 0.000 1.051 107 V CA -0.284 62.032 62.300 0.028 0.000 0.893 107 V CB 1.913 33.746 31.823 0.017 0.000 0.999 107 V HN 1.129 nan 8.190 nan 0.000 0.426 108 A N 6.038 128.868 122.820 0.017 0.000 2.303 108 A HA 0.851 5.171 4.320 0.000 0.000 0.320 108 A C -0.589 176.906 177.584 -0.149 0.000 1.192 108 A CA -0.144 51.879 52.037 -0.023 0.000 0.821 108 A CB 1.409 20.444 19.000 0.059 0.000 1.188 108 A HN 1.905 nan 8.150 nan 0.000 0.492 109 V N 1.225 121.001 119.914 -0.230 0.000 2.823 109 V HA 0.918 5.038 4.120 0.000 0.000 0.312 109 V C -0.834 175.162 176.094 -0.163 0.000 1.072 109 V CA -0.669 61.412 62.300 -0.364 0.000 0.937 109 V CB 1.778 33.212 31.823 -0.647 0.000 1.013 109 V HN 1.111 nan 8.190 nan 0.000 0.430 110 Q N 3.164 122.899 119.800 -0.109 0.000 2.379 110 Q HA 0.694 5.034 4.340 0.000 0.000 0.278 110 Q C 0.362 176.239 176.000 -0.205 0.000 1.068 110 Q CA 0.088 55.809 55.803 -0.137 0.000 0.816 110 Q CB 1.572 30.254 28.738 -0.093 0.000 1.387 110 Q HN 2.168 nan 8.270 nan 0.000 0.413 111 G N 2.133 110.775 108.800 -0.263 0.000 2.620 111 G HA2 -0.320 3.640 3.960 0.000 0.000 0.315 111 G HA3 -0.320 3.640 3.960 0.000 0.000 0.315 111 G C -0.313 174.390 174.900 -0.328 0.000 1.179 111 G CA 0.572 45.502 45.100 -0.283 0.000 0.971 111 G HN 0.831 nan 8.290 nan 0.000 0.544 112 T N 0.549 114.994 114.554 -0.182 0.000 2.743 112 T HA 0.456 4.806 4.350 0.000 0.000 0.293 112 T C -0.259 174.038 174.700 -0.673 0.000 0.945 112 T CA 0.661 62.361 62.100 -0.667 0.000 1.030 112 T CB 1.175 69.606 68.868 -0.729 0.000 0.912 112 T HN 1.140 nan 8.240 nan 0.000 0.483 113 C N 7.122 125.901 119.300 -0.868 0.000 3.188 113 C HA 0.470 4.930 4.460 0.000 0.000 0.230 113 C C -0.271 174.708 174.990 -0.018 0.000 1.239 113 C CA -1.272 57.539 59.018 -0.344 0.000 1.494 113 C CB -1.384 26.162 27.740 -0.323 0.000 1.798 113 C HN 0.994 nan 8.230 nan 0.000 0.458 114 W N 3.942 125.239 121.300 -0.006 0.000 2.161 114 W HA 0.408 5.069 4.660 0.000 0.000 0.344 114 W C 1.514 178.031 176.519 -0.003 0.000 1.262 114 W CA 0.060 57.395 57.345 -0.016 0.000 1.270 114 W CB 0.571 30.028 29.460 -0.006 0.000 1.126 114 W HN 0.728 nan 8.180 nan 0.000 0.598 115 T N 1.119 115.821 114.554 0.246 0.000 13.896 115 T HA -0.440 3.910 4.350 0.000 0.000 0.419 115 T C 1.204 175.917 174.700 0.021 0.000 1.441 115 T CA 2.244 64.431 62.100 0.145 0.000 2.340 115 T CB -1.382 67.574 68.868 0.148 0.000 2.773 115 T HN 0.732 nan 8.240 nan 0.000 0.398 116 A N 1.303 124.076 122.820 -0.077 0.000 2.178 116 A HA 0.260 4.580 4.320 0.000 0.000 0.218 116 A C 2.281 179.744 177.584 -0.203 0.000 1.157 116 A CA 2.314 54.101 52.037 -0.416 0.000 0.689 116 A CB -1.020 17.625 19.000 -0.592 0.000 0.787 116 A HN 1.021 nan 8.150 nan 0.000 0.465 117 G N -0.082 108.770 108.800 0.087 0.000 2.459 117 G HA2 0.011 3.971 3.960 0.000 0.000 0.213 117 G HA3 0.011 3.971 3.960 0.000 0.000 0.213 117 G C 1.408 176.458 174.900 0.250 0.000 1.155 117 G CA 0.710 46.006 45.100 0.327 0.000 0.811 117 G HN 0.461 nan 8.290 nan 0.000 0.534 118 I N 1.031 121.675 120.570 0.123 0.000 2.248 118 I HA -0.181 3.989 4.170 0.000 0.000 0.248 118 I C 2.656 178.776 176.117 0.005 0.000 1.107 118 I CA 0.995 62.297 61.300 0.003 0.000 1.373 118 I CB -0.132 37.762 38.000 -0.177 0.000 1.055 118 I HN 0.073 nan 8.210 nan 0.000 0.418 119 E N 1.101 121.295 120.200 -0.010 0.000 2.049 119 E HA -0.119 4.231 4.350 0.000 0.000 0.198 119 E C 1.343 178.019 176.600 0.127 0.000 1.007 119 E CA 0.946 57.327 56.400 -0.031 0.000 0.809 119 E CB -0.394 29.062 29.700 -0.407 0.000 0.749 119 E HN 0.423 nan 8.360 nan 0.000 0.450 123 N N 1.490 120.247 118.700 0.095 0.000 2.370 123 N HA 0.286 5.026 4.740 0.000 0.000 0.198 123 N C 0.229 175.813 175.510 0.124 0.000 1.156 123 N CA 0.662 53.788 53.050 0.126 0.000 0.839 123 N CB 0.410 38.991 38.487 0.156 0.000 0.989 123 N HN 0.394 nan 8.380 nan 0.000 0.468 124 A N -0.773 122.099 122.820 0.087 0.000 2.282 124 A HA 0.420 4.740 4.320 0.000 0.000 0.324 124 A C 0.357 177.973 177.584 0.052 0.000 1.119 124 A CA -0.595 51.488 52.037 0.076 0.000 0.880 124 A CB 0.702 19.730 19.000 0.047 0.000 1.294 124 A HN 0.288 nan 8.150 nan 0.000 0.493 125 D N -0.655 119.768 120.400 0.038 0.000 2.271 125 D HA 0.135 4.775 4.640 0.000 0.000 0.206 125 D C 0.147 176.410 176.300 -0.062 0.000 0.967 125 D CA 1.138 55.137 54.000 -0.001 0.000 0.867 125 D CB 0.305 41.114 40.800 0.014 0.000 0.960 125 D HN 0.293 nan 8.370 nan 0.000 0.509 126 I N 0.332 120.851 120.570 -0.086 0.000 2.686 126 I HA 0.542 4.712 4.170 0.000 0.000 0.295 126 I C -0.838 175.184 176.117 -0.159 0.000 1.114 126 I CA -1.140 60.043 61.300 -0.196 0.000 1.038 126 I CB 2.030 39.855 38.000 -0.291 0.000 1.238 126 I HN -0.261 nan 8.210 nan 0.000 0.420 127 A N 5.449 128.152 122.820 -0.195 0.000 2.408 127 A HA 0.781 5.101 4.320 0.000 0.000 0.295 127 A C -1.296 176.199 177.584 -0.149 0.000 1.040 127 A CA -0.482 51.465 52.037 -0.149 0.000 0.707 127 A CB 1.596 20.514 19.000 -0.136 0.000 1.235 127 A HN 0.355 nan 8.150 nan 0.000 0.418 128 V N 1.286 121.139 119.914 -0.102 0.000 2.555 128 V HA 0.844 4.964 4.120 0.000 0.000 0.302 128 V C 0.341 176.410 176.094 -0.041 0.000 1.038 128 V CA -0.195 62.075 62.300 -0.050 0.000 0.887 128 V CB 1.650 33.481 31.823 0.012 0.000 0.991 128 V HN 1.386 nan 8.190 nan 0.000 0.434 129 A N 3.112 125.926 122.820 -0.010 0.000 2.386 129 A HA 0.919 5.239 4.320 0.000 0.000 0.311 129 A C 0.006 177.587 177.584 -0.005 0.000 1.068 129 A CA -0.371 51.666 52.037 -0.001 0.000 0.743 129 A CB 1.502 20.562 19.000 0.100 0.000 1.258 129 A HN 1.402 nan 8.150 nan 0.000 0.429 130 A N 1.882 124.680 122.820 -0.036 0.000 2.477 130 A HA 0.509 4.829 4.320 0.000 0.000 0.246 130 A C 0.811 178.378 177.584 -0.029 0.000 1.078 130 A CA -0.107 51.908 52.037 -0.037 0.000 0.770 130 A CB -0.066 18.898 19.000 -0.061 0.000 1.011 130 A HN 1.156 nan 8.150 nan 0.000 0.494 131 R N 1.747 122.240 120.500 -0.011 0.000 2.623 131 R HA 0.420 4.761 4.340 0.000 0.000 0.271 131 R C 0.851 177.139 176.300 -0.021 0.000 1.043 131 R CA 0.496 56.597 56.100 0.002 0.000 1.083 131 R CB 0.095 30.402 30.300 0.012 0.000 0.974 131 R HN 1.870 nan 8.270 nan 0.000 0.436 132 G N 1.627 110.418 108.800 -0.016 0.000 2.195 132 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 132 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 132 G C 0.046 174.880 174.900 -0.110 0.000 0.984 132 G CA 0.219 45.294 45.100 -0.042 0.000 0.633 132 G HN 0.763 nan 8.290 nan 0.000 0.525 133 T N 1.612 116.069 114.554 -0.161 0.000 2.934 133 T HA 0.397 4.747 4.350 0.000 0.000 0.306 133 T C 0.652 175.067 174.700 -0.475 0.000 1.042 133 T CA 0.437 62.312 62.100 -0.374 0.000 1.145 133 T CB 0.679 69.267 68.868 -0.467 0.000 0.982 133 T HN 0.442 nan 8.240 nan 0.000 0.544 134 R N 1.766 121.903 120.500 -0.605 0.000 2.343 134 R HA 0.509 4.849 4.340 0.000 0.000 0.320 134 R C -1.009 174.953 176.300 -0.563 0.000 0.956 134 R CA -0.423 55.442 56.100 -0.392 0.000 0.836 134 R CB 1.012 31.243 30.300 -0.115 0.000 1.151 134 R HN 0.484 nan 8.270 nan 0.000 0.450 135 F N 1.195 120.971 119.950 -0.290 0.000 2.538 135 F HA 0.803 5.330 4.527 0.000 0.000 0.325 135 F C 0.163 175.703 175.800 -0.434 0.000 1.066 135 F CA -0.793 56.916 58.000 -0.486 0.000 0.946 135 F CB 2.323 40.518 39.000 -1.342 0.000 1.199 135 F HN 0.504 nan 8.300 nan 0.000 0.473 136 A N 0.819 123.694 122.820 0.091 0.000 2.583 136 A HA 0.434 4.754 4.320 0.000 0.000 0.298 136 A C -1.952 175.685 177.584 0.088 0.000 1.055 136 A CA -0.679 51.374 52.037 0.027 0.000 0.714 136 A CB 0.463 19.250 19.000 -0.355 0.000 1.277 136 A HN 0.920 nan 8.150 nan 0.000 0.406 137 H N 2.458 121.656 119.070 0.213 0.000 2.788 137 H HA 0.371 4.928 4.556 0.000 0.000 0.254 137 H C 0.735 176.080 175.328 0.030 0.000 1.541 137 H CA -0.195 55.943 56.048 0.151 0.000 1.295 137 H CB 0.309 30.192 29.762 0.201 0.000 1.592 137 H HN 0.540 nan 8.280 nan 0.000 0.545 138 L N 2.169 123.435 121.223 0.072 0.000 2.622 138 L HA -0.100 4.240 4.340 0.000 0.000 0.233 138 L C 1.901 178.770 176.870 -0.001 0.000 1.156 138 L CA 0.177 54.990 54.840 -0.045 0.000 0.866 138 L CB -0.130 41.821 42.059 -0.180 0.000 0.980 138 L HN 0.668 nan 8.230 nan 0.000 0.448 139 E N 0.677 120.905 120.200 0.046 0.000 2.070 139 E HA -0.225 4.126 4.350 0.000 0.000 0.197 139 E C 2.237 178.830 176.600 -0.012 0.000 1.004 139 E CA 1.887 58.294 56.400 0.011 0.000 0.805 139 E CB -0.988 28.711 29.700 -0.003 0.000 0.744 139 E HN 0.507 nan 8.360 nan 0.000 0.451 140 V N -0.288 119.615 119.914 -0.018 0.000 2.490 140 V HA -0.193 3.927 4.120 0.000 0.000 0.250 140 V C 2.549 178.628 176.094 -0.025 0.000 1.061 140 V CA 1.398 63.682 62.300 -0.027 0.000 1.064 140 V CB -0.859 30.942 31.823 -0.036 0.000 0.670 140 V HN 0.100 nan 8.190 nan 0.000 0.461 141 L N -0.768 120.439 121.223 -0.028 0.000 2.131 141 L HA 0.020 4.360 4.340 0.000 0.000 0.206 141 L C 2.923 179.774 176.870 -0.032 0.000 1.087 141 L CA 1.420 56.239 54.840 -0.035 0.000 0.767 141 L CB -0.412 41.614 42.059 -0.054 0.000 0.917 141 L HN 0.242 nan 8.230 nan 0.000 0.441 142 R N -0.015 120.467 120.500 -0.029 0.000 2.115 142 R HA -0.021 4.319 4.340 0.000 0.000 0.226 142 R C 1.270 177.563 176.300 -0.012 0.000 1.100 142 R CA 1.059 57.147 56.100 -0.020 0.000 0.980 142 R CB -0.162 30.130 30.300 -0.014 0.000 0.875 142 R HN 0.453 nan 8.270 nan 0.000 0.445 143 G N -1.032 107.761 108.800 -0.012 0.000 2.148 143 G HA2 -0.213 3.747 3.960 0.000 0.000 0.203 143 G HA3 -0.213 3.747 3.960 0.000 0.000 0.203 143 G C -0.198 174.698 174.900 -0.006 0.000 0.993 143 G CA -0.191 44.903 45.100 -0.010 0.000 0.661 143 G HN 0.175 nan 8.290 nan 0.000 0.518 144 I N 1.790 122.356 120.570 -0.007 0.000 2.707 144 I HA 0.741 4.911 4.170 0.000 0.000 0.309 144 I C -1.838 174.271 176.117 -0.013 0.000 1.001 144 I CA -2.777 58.520 61.300 -0.004 0.000 1.129 144 I CB 1.640 39.641 38.000 0.002 0.000 1.308 144 I HN -0.027 nan 8.210 nan 0.000 0.466 145 P HA 0.379 nan 4.420 nan 0.000 0.278 145 P C -2.802 174.476 177.300 -0.037 0.000 1.266 145 P CA -1.563 61.523 63.100 -0.023 0.000 0.807 145 P CB -0.493 31.201 31.700 -0.010 0.000 1.094 146 P HA 0.091 nan 4.420 nan 0.000 0.266 146 P C 1.069 178.327 177.300 -0.071 0.000 1.195 146 P CA 0.037 63.087 63.100 -0.083 0.000 0.768 146 P CB 0.687 32.332 31.700 -0.093 0.000 0.838 147 L N 1.510 122.663 121.223 -0.117 0.000 2.349 147 L HA -0.158 4.182 4.340 0.000 0.000 0.220 147 L C 1.855 178.686 176.870 -0.065 0.000 1.130 147 L CA 2.022 56.758 54.840 -0.172 0.000 0.791 147 L CB -0.659 41.110 42.059 -0.483 0.000 0.918 147 L HN 0.868 nan 8.230 nan 0.000 0.444 148 G N -1.878 106.901 108.800 -0.035 0.000 2.792 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.201 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.201 148 G C 1.006 175.928 174.900 0.037 0.000 1.322 148 G CA 0.019 45.132 45.100 0.022 0.000 0.910 148 G HN 0.312 nan 8.290 nan 0.000 0.535 149 G N 0.644 109.475 108.800 0.052 0.000 2.421 149 G HA2 0.044 4.005 3.960 0.000 0.000 0.216 149 G HA3 0.044 4.005 3.960 0.000 0.000 0.216 149 G C 1.983 176.937 174.900 0.090 0.000 1.171 149 G CA 2.307 47.459 45.100 0.087 0.000 0.775 149 G HN 1.294 nan 8.290 nan 0.000 0.543 150 S N -0.427 115.328 115.700 0.092 0.000 2.402 150 S HA -0.094 4.376 4.470 0.000 0.000 0.229 150 S C 2.451 177.133 174.600 0.137 0.000 1.021 150 S CA 1.847 60.150 58.200 0.171 0.000 0.974 150 S CB -0.578 62.814 63.200 0.320 0.000 0.800 150 S HN 0.341 nan 8.310 nan 0.000 0.484 151 T N 1.128 115.700 114.554 0.030 0.000 2.802 151 T HA -0.092 4.259 4.350 0.000 0.000 0.269 151 T C 1.464 176.189 174.700 0.041 0.000 1.062 151 T CA 1.666 63.754 62.100 -0.020 0.000 1.133 151 T CB -0.154 68.696 68.868 -0.030 0.000 0.852 151 T HN 0.316 nan 8.240 nan 0.000 0.485 152 V N -0.062 119.904 119.914 0.086 0.000 2.690 152 V HA 0.121 4.241 4.120 0.000 0.000 0.240 152 V C 2.346 178.520 176.094 0.135 0.000 1.078 152 V CA 0.720 63.088 62.300 0.114 0.000 1.102 152 V CB -0.307 31.579 31.823 0.104 0.000 0.800 152 V HN 0.250 nan 8.190 nan 0.000 0.479 153 R N -0.798 119.784 120.500 0.137 0.000 2.119 153 R HA 0.014 4.354 4.340 0.000 0.000 0.222 153 R C 2.219 178.620 176.300 0.169 0.000 1.088 153 R CA 1.111 57.290 56.100 0.131 0.000 0.984 153 R CB -0.372 29.989 30.300 0.102 0.000 0.884 153 R HN 0.384 nan 8.270 nan 0.000 0.447 154 F N 2.650 122.618 119.950 0.030 0.000 2.075 154 F HA -0.051 4.476 4.527 0.000 0.000 0.297 154 F C -0.873 174.918 175.800 -0.014 0.000 1.113 154 F CA 0.719 58.724 58.000 0.008 0.000 1.218 154 F CB -1.192 37.825 39.000 0.029 0.000 0.984 154 F HN -0.111 nan 8.300 nan 0.000 0.472 155 P HA -0.144 nan 4.420 nan 0.000 0.217 155 P C 1.670 179.079 177.300 0.183 0.000 1.150 155 P CA 1.825 65.003 63.100 0.130 0.000 0.832 155 P CB -0.164 31.619 31.700 0.139 0.000 0.787 156 R N -0.342 120.259 120.500 0.168 0.000 2.094 156 R HA -0.134 4.207 4.340 0.000 0.000 0.239 156 R C 2.293 178.655 176.300 0.104 0.000 1.137 156 R CA 1.933 58.110 56.100 0.128 0.000 0.943 156 R CB -1.037 29.329 30.300 0.109 0.000 0.850 156 R HN 0.143 nan 8.270 nan 0.000 0.433 157 A N 0.367 123.248 122.820 0.100 0.000 1.855 157 A HA -0.029 4.291 4.320 0.000 0.000 0.215 157 A C 2.169 179.806 177.584 0.088 0.000 1.191 157 A CA 1.635 53.707 52.037 0.059 0.000 0.613 157 A CB -0.502 18.494 19.000 -0.007 0.000 0.829 157 A HN 0.429 nan 8.150 nan 0.000 0.442 158 A N -1.717 121.208 122.820 0.175 0.000 2.132 158 A HA 0.479 4.799 4.320 0.000 0.000 0.213 158 A C 1.381 179.034 177.584 0.114 0.000 1.154 158 A CA 1.220 53.357 52.037 0.167 0.000 0.753 158 A CB -0.877 18.317 19.000 0.323 0.000 0.826 158 A HN 2.167 nan 8.150 nan 0.000 0.469 159 G N -2.514 106.360 108.800 0.124 0.000 2.690 159 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 159 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 159 G C 0.386 175.365 174.900 0.131 0.000 1.277 159 G CA -0.092 45.086 45.100 0.129 0.000 0.799 159 G HN 0.590 nan 8.290 nan 0.000 0.613 160 W N 0.451 121.740 121.300 -0.020 0.000 2.353 160 W HA -0.156 4.504 4.660 0.000 0.000 0.319 160 W C 2.489 178.955 176.519 -0.088 0.000 1.207 160 W CA 3.006 60.321 57.345 -0.050 0.000 1.291 160 W CB -0.699 28.736 29.460 -0.041 0.000 1.159 160 W HN 0.837 nan 8.180 nan 0.000 0.478 161 T N 0.830 115.449 114.554 0.108 0.000 2.652 161 T HA -0.234 4.116 4.350 0.000 0.000 0.267 161 T C 1.288 175.879 174.700 -0.182 0.000 1.039 161 T CA 2.364 64.445 62.100 -0.031 0.000 1.153 161 T CB -0.490 68.400 68.868 0.036 0.000 0.863 161 T HN -0.002 nan 8.240 nan 0.000 0.428 162 D N 1.204 121.525 120.400 -0.131 0.000 2.178 162 D HA 0.136 4.776 4.640 0.000 0.000 0.201 162 D C 1.195 177.314 176.300 -0.301 0.000 0.980 162 D CA 0.841 54.749 54.000 -0.154 0.000 0.842 162 D CB -0.517 40.285 40.800 0.003 0.000 0.948 162 D HN 0.591 nan 8.370 nan 0.000 0.472 166 Y N 0.810 120.954 120.300 -0.260 0.000 2.436 166 Y HA 0.309 4.859 4.550 0.000 0.000 0.288 166 Y C 2.240 178.105 175.900 -0.058 0.000 1.112 166 Y CA 1.031 59.067 58.100 -0.106 0.000 1.220 166 Y CB 0.129 38.548 38.460 -0.068 0.000 1.073 166 Y HN -0.024 nan 8.280 nan 0.000 0.552 167 I N -0.602 119.899 120.570 -0.114 0.000 2.500 167 I HA -0.207 3.963 4.170 0.000 0.000 0.252 167 I C 1.590 177.630 176.117 -0.129 0.000 1.142 167 I CA 1.082 62.295 61.300 -0.144 0.000 1.451 167 I CB -0.090 37.681 38.000 -0.381 0.000 1.093 167 I HN 0.156 nan 8.210 nan 0.000 0.430 168 L N -0.182 120.942 121.223 -0.164 0.000 2.446 168 L HA -0.013 4.327 4.340 0.000 0.000 0.219 168 L C 2.375 179.197 176.870 -0.080 0.000 1.116 168 L CA 1.119 55.881 54.840 -0.130 0.000 0.844 168 L CB -0.653 41.316 42.059 -0.151 0.000 0.970 168 L HN 0.371 nan 8.230 nan 0.000 0.457 169 T N -4.744 109.773 114.554 -0.062 0.000 3.023 169 T HA 0.192 4.542 4.350 0.000 0.000 0.249 169 T C 1.566 176.276 174.700 0.016 0.000 1.050 169 T CA 0.643 62.724 62.100 -0.031 0.000 1.088 169 T CB 0.617 69.457 68.868 -0.048 0.000 0.946 169 T HN 0.326 nan 8.240 nan 0.000 0.480 170 G N 1.844 110.688 108.800 0.072 0.000 2.148 170 G HA2 -0.202 3.759 3.960 0.000 0.000 0.254 170 G HA3 -0.202 3.759 3.960 0.000 0.000 0.254 170 G C -0.355 174.613 174.900 0.114 0.000 0.981 170 G CA 0.112 45.266 45.100 0.091 0.000 0.670 170 G HN 0.603 nan 8.290 nan 0.000 0.528 171 D N 0.463 120.985 120.400 0.203 0.000 2.382 171 D HA 0.386 5.026 4.640 0.000 0.000 0.240 171 D C 0.693 177.226 176.300 0.389 0.000 1.146 171 D CA 0.127 54.281 54.000 0.256 0.000 0.897 171 D CB 0.825 41.793 40.800 0.281 0.000 1.197 171 D HN 0.531 nan 8.370 nan 0.000 0.432 172 E N 0.523 120.876 120.200 0.256 0.000 2.277 172 E HA 0.428 4.778 4.350 0.000 0.000 0.274 172 E C -1.080 175.708 176.600 0.313 0.000 1.022 172 E CA -0.582 55.922 56.400 0.174 0.000 0.853 172 E CB 0.636 30.381 29.700 0.075 0.000 1.086 172 E HN 0.328 nan 8.360 nan 0.000 0.397 173 F N 0.893 120.900 119.950 0.094 0.000 2.613 173 F HA 0.415 4.942 4.527 0.000 0.000 0.310 173 F C -0.825 175.074 175.800 0.165 0.000 1.085 173 F CA -1.345 56.672 58.000 0.028 0.000 0.945 173 F CB 0.695 39.486 39.000 -0.349 0.000 1.298 173 F HN 0.297 nan 8.300 nan 0.000 0.455 174 D N 1.384 121.959 120.400 0.292 0.000 2.466 174 D HA 0.475 5.115 4.640 0.000 0.000 0.262 174 D C 1.021 177.523 176.300 0.336 0.000 1.177 174 D CA -0.262 53.875 54.000 0.228 0.000 1.035 174 D CB 1.090 41.980 40.800 0.149 0.000 1.105 174 D HN 0.813 nan 8.370 nan 0.000 0.551 175 A N 0.156 123.147 122.820 0.286 0.000 1.972 175 A HA -0.196 4.124 4.320 0.000 0.000 0.219 175 A C 1.620 179.298 177.584 0.156 0.000 1.169 175 A CA 1.625 53.843 52.037 0.303 0.000 0.635 175 A CB -0.647 18.474 19.000 0.202 0.000 0.810 175 A HN 0.625 nan 8.150 nan 0.000 0.446 176 D N -0.788 119.687 120.400 0.126 0.000 2.144 176 D HA -0.131 4.509 4.640 0.000 0.000 0.200 176 D C 1.883 178.230 176.300 0.079 0.000 0.978 176 D CA 1.615 55.665 54.000 0.084 0.000 0.833 176 D CB -0.154 40.691 40.800 0.074 0.000 0.961 176 D HN 0.665 nan 8.370 nan 0.000 0.470 177 E N 1.355 121.628 120.200 0.122 0.000 2.107 177 E HA -0.054 4.296 4.350 0.000 0.000 0.191 177 E C 1.960 178.571 176.600 0.017 0.000 0.982 177 E CA 1.153 57.609 56.400 0.094 0.000 0.809 177 E CB -0.167 29.627 29.700 0.157 0.000 0.756 177 E HN 0.117 nan 8.360 nan 0.000 0.459 178 A N 0.558 123.422 122.820 0.073 0.000 1.940 178 A HA -0.135 4.185 4.320 0.000 0.000 0.219 178 A C 2.154 179.659 177.584 -0.132 0.000 1.176 178 A CA 1.526 53.496 52.037 -0.111 0.000 0.631 178 A CB -0.706 18.102 19.000 -0.321 0.000 0.814 178 A HN 0.407 nan 8.150 nan 0.000 0.446 179 L N -0.269 120.922 121.223 -0.054 0.000 2.072 179 L HA 0.055 4.396 4.340 0.000 0.000 0.205 179 L C 1.523 178.370 176.870 -0.037 0.000 1.079 179 L CA 1.331 56.142 54.840 -0.047 0.000 0.752 179 L CB -0.575 41.478 42.059 -0.010 0.000 0.906 179 L HN 0.478 nan 8.230 nan 0.000 0.436 183 L N 0.090 121.190 121.223 -0.204 0.000 2.375 183 L HA 0.278 4.618 4.340 0.000 0.000 0.215 183 L C 0.671 177.406 176.870 -0.226 0.000 1.108 183 L CA 0.932 55.605 54.840 -0.277 0.000 0.830 183 L CB 0.073 41.858 42.059 -0.456 0.000 0.959 183 L HN 0.075 nan 8.230 nan 0.000 0.457 184 L N -1.194 119.920 121.223 -0.181 0.000 2.341 184 L HA 0.328 4.668 4.340 0.000 0.000 0.267 184 L C 0.957 177.754 176.870 -0.121 0.000 1.009 184 L CA -0.314 54.437 54.840 -0.148 0.000 0.819 184 L CB 2.280 44.269 42.059 -0.117 0.000 1.323 184 L HN -0.162 nan 8.230 nan 0.000 0.425 185 T N -1.056 113.413 114.554 -0.142 0.000 2.939 185 T HA 0.059 4.409 4.350 0.000 0.000 0.254 185 T C 0.263 174.916 174.700 -0.077 0.000 1.041 185 T CA 0.549 62.558 62.100 -0.152 0.000 1.142 185 T CB 0.264 68.940 68.868 -0.320 0.000 0.874 185 T HN 0.515 nan 8.240 nan 0.000 0.452 186 E N 0.165 120.331 120.200 -0.057 0.000 2.366 186 E HA 0.523 4.873 4.350 0.000 0.000 0.278 186 E C -2.007 174.604 176.600 0.019 0.000 0.923 186 E CA -0.562 55.850 56.400 0.020 0.000 0.761 186 E CB 2.362 32.130 29.700 0.112 0.000 1.231 186 E HN -0.102 nan 8.360 nan 0.000 0.443 187 V N 3.611 123.542 119.914 0.030 0.000 2.459 187 V HA 0.577 4.697 4.120 0.000 0.000 0.295 187 V C -0.074 176.038 176.094 0.030 0.000 1.029 187 V CA -0.589 61.730 62.300 0.031 0.000 0.874 187 V CB 1.234 33.078 31.823 0.036 0.000 0.985 187 V HN 0.533 nan 8.190 nan 0.000 0.438 188 V N 0.943 120.871 119.914 0.023 0.000 3.141 188 V HA 0.713 4.833 4.120 0.000 0.000 0.312 188 V C -0.315 175.782 176.094 0.004 0.000 1.157 188 V CA -0.991 61.319 62.300 0.016 0.000 1.041 188 V CB 2.115 33.950 31.823 0.019 0.000 1.071 188 V HN 0.694 nan 8.190 nan 0.000 0.441 189 E N 1.595 121.794 120.200 -0.002 0.000 2.398 189 E HA 0.289 4.639 4.350 0.000 0.000 0.263 189 E C -2.519 174.069 176.600 -0.020 0.000 1.046 189 E CA -1.576 54.818 56.400 -0.010 0.000 0.908 189 E CB 0.447 30.141 29.700 -0.010 0.000 0.963 189 E HN 0.579 nan 8.360 nan 0.000 0.431 190 P HA 0.010 nan 4.420 nan 0.000 0.264 190 P C 0.676 177.953 177.300 -0.038 0.000 1.193 190 P CA 0.977 64.054 63.100 -0.039 0.000 0.763 190 P CB 0.446 32.120 31.700 -0.044 0.000 0.810 191 G N 2.813 111.586 108.800 -0.044 0.000 2.232 191 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 191 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 191 G C 0.933 175.807 174.900 -0.043 0.000 0.996 191 G CA -0.255 44.818 45.100 -0.044 0.000 0.626 191 G HN 0.485 nan 8.290 nan 0.000 0.509 192 E N 0.857 121.036 120.200 -0.034 0.000 2.474 192 E HA 0.052 4.402 4.350 0.000 0.000 0.194 192 E C 2.338 178.924 176.600 -0.024 0.000 1.041 192 E CA 0.868 57.252 56.400 -0.028 0.000 0.874 192 E CB 0.017 29.707 29.700 -0.017 0.000 0.914 192 E HN 0.821 nan 8.360 nan 0.000 0.498 193 E N 1.021 121.206 120.200 -0.026 0.000 2.072 193 E HA -0.172 4.178 4.350 0.000 0.000 0.191 193 E C 2.063 178.654 176.600 -0.015 0.000 0.985 193 E CA 0.685 57.077 56.400 -0.014 0.000 0.801 193 E CB -0.534 29.152 29.700 -0.022 0.000 0.750 193 E HN 0.205 nan 8.360 nan 0.000 0.452 194 L N 1.494 122.687 121.223 -0.050 0.000 2.027 194 L HA 0.043 4.383 4.340 0.000 0.000 0.206 194 L C 2.608 179.431 176.870 -0.078 0.000 1.074 194 L CA 2.164 56.949 54.840 -0.092 0.000 0.745 194 L CB -0.891 41.041 42.059 -0.211 0.000 0.898 194 L HN 0.178 nan 8.230 nan 0.000 0.433 195 A N -0.276 122.500 122.820 -0.073 0.000 1.873 195 A HA -0.301 4.020 4.320 0.000 0.000 0.218 195 A C 2.454 180.023 177.584 -0.026 0.000 1.193 195 A CA 2.096 54.099 52.037 -0.056 0.000 0.629 195 A CB -0.722 18.246 19.000 -0.053 0.000 0.826 195 A HN 0.455 nan 8.150 nan 0.000 0.447 196 R N 0.074 120.572 120.500 -0.002 0.000 2.091 196 R HA -0.058 4.282 4.340 0.000 0.000 0.238 196 R C 2.180 178.553 176.300 0.122 0.000 1.136 196 R CA 1.979 58.100 56.100 0.036 0.000 0.959 196 R CB -1.028 29.313 30.300 0.069 0.000 0.856 196 R HN 0.438 nan 8.270 nan 0.000 0.437 197 A N 0.375 123.265 122.820 0.116 0.000 1.902 197 A HA -0.111 4.209 4.320 0.000 0.000 0.217 197 A C 2.272 179.929 177.584 0.122 0.000 1.181 197 A CA 1.610 53.737 52.037 0.150 0.000 0.623 197 A CB -0.656 18.388 19.000 0.074 0.000 0.818 197 A HN 0.352 nan 8.150 nan 0.000 0.443 198 L N -0.481 120.769 121.223 0.045 0.000 2.083 198 L HA -0.232 4.108 4.340 0.000 0.000 0.209 198 L C 2.572 179.458 176.870 0.027 0.000 1.083 198 L CA 1.690 56.545 54.840 0.026 0.000 0.752 198 L CB -0.787 41.261 42.059 -0.020 0.000 0.899 198 L HN 0.486 nan 8.230 nan 0.000 0.433 199 E N -0.480 119.716 120.200 -0.006 0.000 2.085 199 E HA -0.253 4.097 4.350 0.000 0.000 0.194 199 E C 2.146 178.703 176.600 -0.071 0.000 0.994 199 E CA 1.652 58.009 56.400 -0.072 0.000 0.801 199 E CB -0.293 29.315 29.700 -0.153 0.000 0.743 199 E HN 0.487 nan 8.360 nan 0.000 0.453 200 Y N 0.670 120.971 120.300 0.001 0.000 2.200 200 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 200 Y C 2.504 178.414 175.900 0.017 0.000 1.137 200 Y CA 1.139 59.243 58.100 0.007 0.000 1.163 200 Y CB -0.380 38.083 38.460 0.005 0.000 0.988 200 Y HN 0.047 nan 8.280 nan 0.000 0.518 201 A N -0.389 122.541 122.820 0.183 0.000 1.969 201 A HA -0.169 4.151 4.320 0.000 0.000 0.218 201 A C 2.010 179.655 177.584 0.102 0.000 1.169 201 A CA 1.679 53.792 52.037 0.128 0.000 0.635 201 A CB -0.459 18.602 19.000 0.103 0.000 0.810 201 A HN 0.332 nan 8.150 nan 0.000 0.445 202 E N -0.067 120.179 120.200 0.077 0.000 2.051 202 E HA -0.176 4.175 4.350 0.000 0.000 0.192 202 E C 2.159 178.792 176.600 0.054 0.000 0.991 202 E CA 1.365 57.800 56.400 0.059 0.000 0.799 202 E CB -0.217 29.498 29.700 0.025 0.000 0.748 202 E HN 0.449 nan 8.360 nan 0.000 0.449 203 R N 0.268 120.793 120.500 0.041 0.000 2.096 203 R HA 0.012 4.352 4.340 0.000 0.000 0.235 203 R C 2.174 178.506 176.300 0.053 0.000 1.127 203 R CA 1.258 57.378 56.100 0.033 0.000 0.968 203 R CB -0.561 29.749 30.300 0.018 0.000 0.861 203 R HN 0.276 nan 8.270 nan 0.000 0.440 204 I N -0.015 120.601 120.570 0.078 0.000 2.394 204 I HA -0.147 4.023 4.170 0.000 0.000 0.251 204 I C 1.987 178.140 176.117 0.060 0.000 1.136 204 I CA 1.097 62.441 61.300 0.073 0.000 1.425 204 I CB -0.326 37.729 38.000 0.092 0.000 1.079 204 I HN 0.247 nan 8.210 nan 0.000 0.425 205 A N 0.702 123.563 122.820 0.069 0.000 2.121 205 A HA -0.108 4.212 4.320 0.000 0.000 0.218 205 A C 2.290 179.885 177.584 0.017 0.000 1.154 205 A CA 0.953 53.025 52.037 0.058 0.000 0.679 205 A CB -0.415 18.652 19.000 0.111 0.000 0.795 205 A HN 0.336 nan 8.150 nan 0.000 0.458 206 R N -0.232 120.283 120.500 0.026 0.000 2.127 206 R HA 0.197 4.537 4.340 0.000 0.000 0.217 206 R C 1.197 177.497 176.300 -0.000 0.000 1.074 206 R CA 0.574 56.681 56.100 0.012 0.000 0.991 206 R CB -0.414 29.897 30.300 0.019 0.000 0.895 206 R HN 0.459 nan 8.270 nan 0.000 0.450 207 A N 1.560 124.383 122.820 0.005 0.000 2.429 207 A HA 0.418 4.738 4.320 0.000 0.000 0.242 207 A C 0.071 177.647 177.584 -0.013 0.000 1.088 207 A CA -0.037 52.000 52.037 -0.000 0.000 0.784 207 A CB 0.169 19.173 19.000 0.007 0.000 1.038 207 A HN 0.343 nan 8.150 nan 0.000 0.501 208 A N 2.052 124.864 122.820 -0.014 0.000 2.451 208 A HA 0.490 4.810 4.320 0.000 0.000 0.266 208 A C -1.439 176.132 177.584 -0.022 0.000 1.119 208 A CA -1.015 51.009 52.037 -0.021 0.000 0.786 208 A CB -0.350 18.641 19.000 -0.015 0.000 1.061 208 A HN 0.563 nan 8.150 nan 0.000 0.503 209 P HA -0.150 nan 4.420 nan 0.000 0.216 209 P C 1.164 178.450 177.300 -0.023 0.000 1.150 209 P CA 0.866 63.949 63.100 -0.029 0.000 0.837 209 P CB 0.063 31.736 31.700 -0.046 0.000 0.786 210 L N -0.941 120.268 121.223 -0.022 0.000 2.141 210 L HA -0.070 4.270 4.340 0.000 0.000 0.209 210 L C 2.431 179.293 176.870 -0.014 0.000 1.094 210 L CA 1.816 56.645 54.840 -0.018 0.000 0.763 210 L CB -1.752 40.298 42.059 -0.016 0.000 0.908 210 L HN -0.077 nan 8.230 nan 0.000 0.437 211 A N -1.062 121.750 122.820 -0.013 0.000 1.930 211 A HA -0.030 4.290 4.320 0.000 0.000 0.215 211 A C 2.336 179.912 177.584 -0.014 0.000 1.176 211 A CA 1.133 53.163 52.037 -0.012 0.000 0.632 211 A CB -0.669 18.324 19.000 -0.011 0.000 0.819 211 A HN 0.152 nan 8.150 nan 0.000 0.445 212 V N 0.239 120.146 119.914 -0.011 0.000 2.295 212 V HA -0.287 3.833 4.120 0.000 0.000 0.246 212 V C 2.622 178.710 176.094 -0.011 0.000 1.049 212 V CA 2.314 64.609 62.300 -0.008 0.000 1.024 212 V CB -0.850 30.975 31.823 0.005 0.000 0.648 212 V HN 0.517 nan 8.190 nan 0.000 0.447 213 R N 0.012 120.508 120.500 -0.006 0.000 2.083 213 R HA -0.154 4.186 4.340 0.000 0.000 0.237 213 R C 2.481 178.779 176.300 -0.003 0.000 1.137 213 R CA 1.591 57.692 56.100 0.001 0.000 0.951 213 R CB -0.719 29.579 30.300 -0.003 0.000 0.851 213 R HN 0.545 nan 8.270 nan 0.000 0.434 214 A N 1.290 124.104 122.820 -0.009 0.000 1.859 214 A HA -0.229 4.091 4.320 0.000 0.000 0.217 214 A C 2.409 179.975 177.584 -0.030 0.000 1.198 214 A CA 2.060 54.090 52.037 -0.012 0.000 0.629 214 A CB -1.107 17.886 19.000 -0.011 0.000 0.830 214 A HN 0.439 nan 8.150 nan 0.000 0.446 215 A N -0.499 122.296 122.820 -0.042 0.000 1.892 215 A HA -0.155 4.165 4.320 0.000 0.000 0.218 215 A C 2.242 179.747 177.584 -0.131 0.000 1.188 215 A CA 1.761 53.757 52.037 -0.069 0.000 0.631 215 A CB -0.749 18.214 19.000 -0.061 0.000 0.822 215 A HN 0.514 nan 8.150 nan 0.000 0.447 216 L N -1.205 119.927 121.223 -0.152 0.000 1.970 216 L HA -0.299 4.041 4.340 0.000 0.000 0.212 216 L C 2.987 179.660 176.870 -0.327 0.000 1.071 216 L CA 2.196 56.838 54.840 -0.330 0.000 0.751 216 L CB -0.650 41.301 42.059 -0.180 0.000 0.889 216 L HN 0.602 nan 8.230 nan 0.000 0.432 217 Q N -0.640 119.139 119.800 -0.035 0.000 2.152 217 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 217 Q C 2.334 178.360 176.000 0.043 0.000 0.985 217 Q CA 2.142 58.009 55.803 0.107 0.000 0.863 217 Q CB -0.069 28.725 28.738 0.093 0.000 0.904 217 Q HN 0.431 nan 8.270 nan 0.000 0.422 218 S N -0.879 114.805 115.700 -0.026 0.000 2.402 218 S HA -0.089 4.381 4.470 0.000 0.000 0.229 218 S C 1.788 176.359 174.600 -0.048 0.000 1.021 218 S CA 1.041 59.226 58.200 -0.024 0.000 0.974 218 S CB -0.148 63.033 63.200 -0.032 0.000 0.800 218 S HN 0.502 nan 8.310 nan 0.000 0.484 219 A N 0.215 122.947 122.820 -0.146 0.000 1.935 219 A HA 0.264 4.584 4.320 0.000 0.000 0.214 219 A C 1.729 179.260 177.584 -0.089 0.000 1.178 219 A CA 0.653 52.593 52.037 -0.161 0.000 0.640 219 A CB -0.767 18.076 19.000 -0.262 0.000 0.825 219 A HN 0.536 nan 8.150 nan 0.000 0.447 220 F N 0.502 120.462 119.950 0.017 0.000 2.051 220 F HA -0.189 4.339 4.527 0.000 0.000 0.296 220 F C 2.717 178.528 175.800 0.019 0.000 1.122 220 F CA 1.777 59.789 58.000 0.020 0.000 1.201 220 F CB -1.151 37.860 39.000 0.019 0.000 0.978 220 F HN 0.246 nan 8.300 nan 0.000 0.472 221 Q N -0.162 119.770 119.800 0.220 0.000 2.050 221 Q HA 0.075 4.415 4.340 0.000 0.000 0.202 221 Q C 1.873 177.923 176.000 0.084 0.000 0.980 221 Q CA 1.087 56.965 55.803 0.126 0.000 0.840 221 Q CB -0.665 28.128 28.738 0.093 0.000 0.898 221 Q HN 0.539 nan 8.270 nan 0.000 0.424 222 G N 0.353 109.190 108.800 0.062 0.000 2.556 222 G HA2 -0.292 3.668 3.960 0.000 0.000 0.283 222 G HA3 -0.292 3.668 3.960 0.000 0.000 0.283 222 G C -0.118 174.801 174.900 0.032 0.000 1.177 222 G CA 0.250 45.373 45.100 0.039 0.000 0.978 222 G HN 0.213 nan 8.290 nan 0.000 0.554 223 R N 0.000 120.517 120.500 0.028 0.000 2.786 223 R HA 0.000 4.340 4.340 0.000 0.000 0.208 223 R CA 0.000 56.113 56.100 0.021 0.000 0.921 223 R CB 0.000 30.309 30.300 0.015 0.000 0.687 223 R HN 0.000 nan 8.270 nan 0.000 0.535