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 1ql0_1_B DATA FIRST_RESID 5 DATA SEQUENCE SIDNcAVGcP TGGSSKVSIV RHAYTLNNNS TTKFANWVAY HITKDTPASG DATA SEQUENCE KTRNWKTDPA LNPADTLAPA DYTGANAALK VDRGHQAPLA SLAGVSDWES DATA SEQUENCE LNYLSNITPQ KSDLNQGAWA RLEDQERKLI DRADISSVYT VTGPLYERDM DATA SEQUENCE GKLPGTQKAH TIPSAYWKVI FINNSPAVNH YAAFLFDQNT PKGADFcQFR DATA SEQUENCE VTVDEIEKRT GLIIWAGLPD DVQASLKSKP GVLPELMGcK N 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.625 174.600 0.041 0.000 1.055 5 S CA 0.000 58.222 58.200 0.037 0.000 1.107 5 S CB 0.000 63.223 63.200 0.038 0.000 0.593 6 I N 2.783 123.368 120.570 0.025 0.000 2.362 6 I HA 0.513 4.680 4.170 -0.004 0.000 0.289 6 I C -1.049 175.127 176.117 0.098 0.000 0.994 6 I CA -0.315 61.009 61.300 0.040 0.000 1.158 6 I CB 1.499 39.456 38.000 -0.071 0.000 1.315 6 I HN 0.043 nan 8.210 nan 0.000 0.451 7 D N 5.848 126.334 120.400 0.143 0.000 2.460 7 D HA 0.207 4.845 4.640 -0.004 0.000 0.232 7 D C 0.148 176.591 176.300 0.237 0.000 1.079 7 D CA -0.261 53.834 54.000 0.158 0.000 0.864 7 D CB 0.710 41.581 40.800 0.117 0.000 1.048 7 D HN 0.324 nan 8.370 nan 0.000 0.523 8 N N 2.328 121.187 118.700 0.265 0.000 2.322 8 N HA 0.039 4.776 4.740 -0.004 0.000 0.194 8 N C 0.498 176.233 175.510 0.374 0.000 1.126 8 N CA 0.065 53.327 53.050 0.353 0.000 0.845 8 N CB 0.421 39.123 38.487 0.358 0.000 0.976 8 N HN 0.416 nan 8.380 nan 0.000 0.475 9 c N -1.371 117.369 118.600 0.234 0.000 3.294 9 c HA 0.491 5.059 4.570 -0.004 0.000 0.441 9 c C 1.840 175.847 174.090 -0.138 0.000 1.364 9 c CA 0.280 56.686 56.329 0.128 0.000 2.059 9 c CB -0.071 42.508 42.510 0.115 0.000 2.925 9 c HN 0.447 nan 8.230 nan 0.000 0.633 10 A N 0.828 123.502 122.820 -0.245 0.000 2.617 10 A HA -0.288 4.029 4.320 -0.004 0.000 0.236 10 A C 1.169 178.626 177.584 -0.212 0.000 0.514 10 A CA 2.369 54.189 52.037 -0.362 0.000 1.126 10 A CB -2.152 16.322 19.000 -0.876 0.000 1.393 10 A HN 1.487 nan 8.150 nan 0.000 0.693 11 V N -3.776 116.034 119.914 -0.174 0.000 2.988 11 V HA 0.648 4.765 4.120 -0.004 0.000 0.356 11 V C 0.876 176.931 176.094 -0.064 0.000 1.380 11 V CA 0.483 62.675 62.300 -0.179 0.000 1.184 11 V CB -0.464 31.129 31.823 -0.384 0.000 1.204 11 V HN 2.565 nan 8.190 nan 0.000 0.530 12 G N -0.231 108.555 108.800 -0.023 0.000 3.338 12 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.686 12 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.686 12 G C -0.304 174.599 174.900 0.005 0.000 1.053 12 G CA -0.487 44.614 45.100 0.003 0.000 0.852 12 G HN 0.682 nan 8.290 nan 0.000 0.545 13 c N 3.960 122.554 118.600 -0.009 0.000 2.700 13 c HA 0.487 5.054 4.570 -0.004 0.000 0.397 13 c C -0.891 173.023 174.090 -0.292 0.000 1.301 13 c CA -0.483 55.758 56.329 -0.148 0.000 2.219 13 c CB 0.329 42.829 42.510 -0.017 0.000 2.699 13 c HN 0.752 nan 8.230 nan 0.000 0.669 14 P HA 0.184 nan 4.420 nan 0.000 0.269 14 P C -0.068 177.082 177.300 -0.251 0.000 1.209 14 P CA 0.302 63.053 63.100 -0.583 0.000 0.776 14 P CB 0.343 31.405 31.700 -1.063 0.000 0.876 15 T N -1.839 112.658 114.554 -0.095 0.000 2.944 15 T HA 0.573 4.920 4.350 -0.004 0.000 0.284 15 T C 0.939 175.686 174.700 0.080 0.000 1.010 15 T CA 0.004 62.129 62.100 0.043 0.000 1.025 15 T CB 1.171 70.055 68.868 0.027 0.000 1.079 15 T HN 0.725 nan 8.240 nan 0.000 0.516 16 G N -0.169 108.712 108.800 0.136 0.000 2.176 16 G HA2 -0.011 3.946 3.960 -0.004 0.000 0.232 16 G HA3 -0.011 3.946 3.960 -0.004 0.000 0.232 16 G C 0.501 175.528 174.900 0.212 0.000 0.986 16 G CA -0.058 45.122 45.100 0.134 0.000 0.643 16 G HN 1.293 nan 8.290 nan 0.000 0.522 17 G N 0.423 109.426 108.800 0.338 0.000 2.544 17 G HA2 0.514 4.471 3.960 -0.004 0.000 0.242 17 G HA3 0.514 4.471 3.960 -0.004 0.000 0.242 17 G C 1.277 176.283 174.900 0.177 0.000 1.247 17 G CA 0.975 46.274 45.100 0.332 0.000 0.840 17 G HN 1.348 nan 8.290 nan 0.000 0.578 18 S N 0.072 115.845 115.700 0.121 0.000 2.447 18 S HA 0.024 4.492 4.470 -0.004 0.000 0.233 18 S C 1.169 175.798 174.600 0.049 0.000 1.006 18 S CA 0.631 58.873 58.200 0.070 0.000 0.957 18 S CB 0.044 63.271 63.200 0.044 0.000 0.773 18 S HN 0.338 nan 8.310 nan 0.000 0.507 19 S N 1.602 117.327 115.700 0.043 0.000 2.508 19 S HA 0.436 4.904 4.470 -0.004 0.000 0.284 19 S C 0.591 175.228 174.600 0.061 0.000 1.192 19 S CA -0.874 57.344 58.200 0.029 0.000 1.070 19 S CB 1.430 64.626 63.200 -0.006 0.000 1.004 19 S HN 0.172 nan 8.310 nan 0.000 0.493 20 K N 1.191 121.624 120.400 0.055 0.000 2.418 20 K HA 0.167 4.484 4.320 -0.004 0.000 0.195 20 K C 0.214 176.860 176.600 0.077 0.000 1.035 20 K CA 0.396 56.726 56.287 0.072 0.000 1.003 20 K CB -0.024 32.510 32.500 0.057 0.000 0.793 20 K HN 0.361 nan 8.250 nan 0.000 0.494 21 V N 0.901 120.850 119.914 0.058 0.000 2.628 21 V HA 0.297 4.415 4.120 -0.004 0.000 0.306 21 V C -0.066 176.054 176.094 0.044 0.000 1.045 21 V CA -0.770 61.565 62.300 0.059 0.000 0.905 21 V CB 2.123 33.972 31.823 0.044 0.000 0.997 21 V HN -0.050 nan 8.190 nan 0.000 0.436 22 S N 3.935 119.672 115.700 0.063 0.000 2.578 22 S HA 0.644 5.111 4.470 -0.004 0.000 0.301 22 S C -0.543 174.086 174.600 0.049 0.000 1.091 22 S CA -0.536 57.676 58.200 0.020 0.000 1.032 22 S CB 1.467 64.710 63.200 0.072 0.000 1.064 22 S HN 0.452 nan 8.310 nan 0.000 0.508 23 I N 2.722 123.318 120.570 0.042 0.000 2.371 23 I HA 0.274 4.441 4.170 -0.004 0.000 0.290 23 I C -0.312 175.872 176.117 0.112 0.000 1.028 23 I CA -0.365 60.986 61.300 0.085 0.000 1.345 23 I CB 0.687 38.762 38.000 0.125 0.000 1.407 23 I HN 0.247 nan 8.210 nan 0.000 0.501 24 V N 8.335 128.293 119.914 0.073 0.000 2.357 24 V HA 0.504 4.621 4.120 -0.004 0.000 0.284 24 V C 0.302 176.369 176.094 -0.045 0.000 1.018 24 V CA -0.694 61.637 62.300 0.051 0.000 0.841 24 V CB 1.522 33.378 31.823 0.055 0.000 0.991 24 V HN 0.704 nan 8.190 nan 0.000 0.437 25 R N 1.587 122.015 120.500 -0.119 0.000 2.912 25 R HA 0.510 4.847 4.340 -0.004 0.000 0.262 25 R C 0.497 176.664 176.300 -0.221 0.000 1.057 25 R CA -0.889 55.073 56.100 -0.230 0.000 0.981 25 R CB 1.570 31.620 30.300 -0.416 0.000 1.201 25 R HN 0.722 nan 8.270 nan 0.000 0.484 26 H N 0.195 119.212 119.070 -0.087 0.000 2.387 26 H HA -0.078 4.475 4.556 -0.004 0.000 0.299 26 H C 1.785 177.084 175.328 -0.047 0.000 1.090 26 H CA 2.072 58.100 56.048 -0.033 0.000 1.332 26 H CB 0.150 29.899 29.762 -0.022 0.000 1.386 26 H HN 0.702 nan 8.280 nan 0.000 0.516 27 A N 0.107 122.890 122.820 -0.063 0.000 1.930 27 A HA 0.007 4.324 4.320 -0.004 0.000 0.217 27 A C 0.035 177.664 177.584 0.074 0.000 1.175 27 A CA 1.546 53.544 52.037 -0.065 0.000 0.627 27 A CB -0.310 18.567 19.000 -0.206 0.000 0.815 27 A HN 0.583 nan 8.150 nan 0.000 0.443 28 Y N -5.271 115.132 120.300 0.172 0.000 2.810 28 Y HA 0.556 5.103 4.550 -0.005 0.000 0.355 28 Y C -0.868 175.161 175.900 0.216 0.000 1.211 28 Y CA -1.251 56.995 58.100 0.243 0.000 1.112 28 Y CB 0.059 38.666 38.460 0.244 0.000 1.383 28 Y HN -0.207 nan 8.280 nan 0.000 0.458 29 T N 3.397 118.283 114.554 0.555 0.000 2.807 29 T HA 0.705 5.053 4.350 -0.004 0.000 0.279 29 T C -1.224 173.734 174.700 0.429 0.000 0.993 29 T CA -0.581 61.795 62.100 0.460 0.000 0.970 29 T CB 1.205 70.348 68.868 0.459 0.000 0.950 29 T HN 0.864 nan 8.240 nan 0.000 0.441 30 L N 3.087 124.407 121.223 0.162 0.000 2.409 30 L HA 0.688 5.025 4.340 -0.004 0.000 0.262 30 L C -1.266 175.306 176.870 -0.496 0.000 0.992 30 L CA -0.767 53.968 54.840 -0.176 0.000 0.817 30 L CB 2.130 44.197 42.059 0.013 0.000 1.350 30 L HN 0.481 nan 8.230 nan 0.000 0.411 31 N N 2.850 121.019 118.700 -0.885 0.000 2.483 31 N HA 0.232 4.970 4.740 -0.004 0.000 0.267 31 N C -1.383 173.912 175.510 -0.359 0.000 0.998 31 N CA -0.413 52.205 53.050 -0.720 0.000 0.918 31 N CB 1.345 39.111 38.487 -1.201 0.000 1.215 31 N HN 0.759 nan 8.380 nan 0.000 0.500 32 N N 2.168 120.764 118.700 -0.173 0.000 2.483 32 N HA 0.138 4.875 4.740 -0.004 0.000 0.269 32 N C -0.783 174.696 175.510 -0.051 0.000 1.209 32 N CA -0.132 52.870 53.050 -0.081 0.000 0.969 32 N CB 0.628 39.086 38.487 -0.048 0.000 1.173 32 N HN 0.466 nan 8.380 nan 0.000 0.475 33 N N 0.329 119.014 118.700 -0.026 0.000 2.479 33 N HA 0.097 4.834 4.740 -0.004 0.000 0.261 33 N C -0.022 175.444 175.510 -0.074 0.000 0.979 33 N CA -0.288 52.745 53.050 -0.029 0.000 0.930 33 N CB 0.867 39.356 38.487 0.003 0.000 1.172 33 N HN 0.619 nan 8.380 nan 0.000 0.499 34 S N 1.596 117.255 115.700 -0.068 0.000 2.515 34 S HA -0.058 4.410 4.470 -0.004 0.000 0.231 34 S C 1.297 175.836 174.600 -0.101 0.000 0.987 34 S CA 0.905 59.055 58.200 -0.083 0.000 0.936 34 S CB 0.003 63.169 63.200 -0.058 0.000 0.766 34 S HN 0.500 nan 8.310 nan 0.000 0.528 35 T N 2.625 117.117 114.554 -0.103 0.000 2.814 35 T HA -0.029 4.318 4.350 -0.004 0.000 0.254 35 T C 2.316 176.919 174.700 -0.160 0.000 1.037 35 T CA 1.757 63.787 62.100 -0.116 0.000 1.143 35 T CB -0.866 67.939 68.868 -0.105 0.000 0.866 35 T HN 0.801 nan 8.240 nan 0.000 0.431 36 T N -0.188 114.247 114.554 -0.198 0.000 2.951 36 T HA -0.006 4.342 4.350 -0.004 0.000 0.268 36 T C 0.969 175.439 174.700 -0.383 0.000 1.073 36 T CA 0.852 62.813 62.100 -0.232 0.000 1.134 36 T CB -0.153 68.539 68.868 -0.292 0.000 0.884 36 T HN 0.228 nan 8.240 nan 0.000 0.479 37 K N -0.180 119.970 120.400 -0.417 0.000 3.509 37 K HA -0.107 4.211 4.320 -0.004 0.000 0.302 37 K C -0.695 175.433 176.600 -0.787 0.000 1.355 37 K CA 0.665 56.586 56.287 -0.611 0.000 0.953 37 K CB -2.366 29.718 32.500 -0.693 0.000 1.321 37 K HN 0.551 nan 8.250 nan 0.000 0.461 38 F N 0.520 120.506 119.950 0.059 0.000 2.579 38 F HA 0.665 5.190 4.527 -0.004 0.000 0.324 38 F C 0.807 176.653 175.800 0.078 0.000 1.058 38 F CA -1.119 56.936 58.000 0.092 0.000 0.944 38 F CB 1.045 40.149 39.000 0.173 0.000 1.245 38 F HN -0.022 nan 8.300 nan 0.000 0.477 39 A N 1.612 124.578 122.820 0.242 0.000 2.477 39 A HA 0.214 4.531 4.320 -0.004 0.000 0.246 39 A C 0.997 178.679 177.584 0.163 0.000 1.078 39 A CA -0.392 51.705 52.037 0.099 0.000 0.770 39 A CB -0.002 19.004 19.000 0.010 0.000 1.011 39 A HN 0.830 nan 8.150 nan 0.000 0.494 40 N N 1.413 120.178 118.700 0.108 0.000 2.188 40 N HA -0.027 4.710 4.740 -0.004 0.000 0.184 40 N C 0.191 175.963 175.510 0.437 0.000 1.018 40 N CA 1.572 54.783 53.050 0.268 0.000 0.858 40 N CB -0.098 38.526 38.487 0.228 0.000 0.989 40 N HN 0.886 nan 8.380 nan 0.000 0.426 41 W N -1.441 120.003 121.300 0.241 0.000 3.275 41 W HA 0.542 5.199 4.660 -0.005 0.000 0.306 41 W C -1.988 174.630 176.519 0.165 0.000 1.259 41 W CA -0.777 56.707 57.345 0.232 0.000 1.194 41 W CB 0.617 30.305 29.460 0.381 0.000 1.375 41 W HN -0.452 nan 8.180 nan 0.000 0.564 42 V N 1.923 122.138 119.914 0.502 0.000 2.569 42 V HA 0.704 4.822 4.120 -0.004 0.000 0.301 42 V C -0.133 176.302 176.094 0.567 0.000 1.044 42 V CA -0.670 61.876 62.300 0.411 0.000 0.874 42 V CB 0.948 32.868 31.823 0.162 0.000 1.002 42 V HN 0.796 nan 8.190 nan 0.000 0.424 43 A N 5.038 128.253 122.820 0.659 0.000 2.330 43 A HA 1.020 5.337 4.320 -0.004 0.000 0.327 43 A C -1.089 176.799 177.584 0.506 0.000 1.155 43 A CA -0.489 51.833 52.037 0.476 0.000 0.803 43 A CB 1.214 20.494 19.000 0.465 0.000 1.208 43 A HN 1.317 nan 8.150 nan 0.000 0.477 44 Y N -0.728 119.765 120.300 0.322 0.000 2.655 44 Y HA 0.761 5.309 4.550 -0.004 0.000 0.336 44 Y C -0.919 175.112 175.900 0.217 0.000 1.154 44 Y CA -1.253 57.014 58.100 0.278 0.000 1.055 44 Y CB 1.222 39.828 38.460 0.243 0.000 1.295 44 Y HN 0.723 nan 8.280 nan 0.000 0.465 45 H N 2.005 121.198 119.070 0.204 0.000 3.092 45 H HA 0.543 5.097 4.556 -0.004 0.000 0.308 45 H C -1.703 173.578 175.328 -0.078 0.000 1.047 45 H CA -1.537 54.419 56.048 -0.153 0.000 1.466 45 H CB 0.508 30.144 29.762 -0.209 0.000 1.597 45 H HN 0.812 nan 8.280 nan 0.000 0.512 46 I N 4.911 125.467 120.570 -0.023 0.000 2.395 46 I HA 0.270 4.437 4.170 -0.004 0.000 0.289 46 I C 0.706 176.676 176.117 -0.244 0.000 1.023 46 I CA -0.065 61.176 61.300 -0.097 0.000 1.350 46 I CB 1.191 39.192 38.000 0.001 0.000 1.409 46 I HN 0.697 nan 8.210 nan 0.000 0.507 47 T N 1.166 115.561 114.554 -0.265 0.000 2.831 47 T HA 0.380 4.727 4.350 -0.004 0.000 0.287 47 T C 0.634 175.255 174.700 -0.133 0.000 1.070 47 T CA -0.959 61.007 62.100 -0.223 0.000 1.010 47 T CB 1.676 70.370 68.868 -0.291 0.000 1.264 47 T HN 0.492 nan 8.240 nan 0.000 0.532 48 K N 0.026 120.370 120.400 -0.094 0.000 2.211 48 K HA -0.076 4.241 4.320 -0.004 0.000 0.204 48 K C 0.970 177.521 176.600 -0.082 0.000 1.047 48 K CA 1.467 57.711 56.287 -0.073 0.000 0.935 48 K CB -0.115 32.354 32.500 -0.050 0.000 0.728 48 K HN 0.514 nan 8.250 nan 0.000 0.452 49 D N -0.371 119.972 120.400 -0.094 0.000 2.355 49 D HA -0.056 4.581 4.640 -0.004 0.000 0.218 49 D C 1.711 177.949 176.300 -0.103 0.000 1.004 49 D CA 1.012 54.956 54.000 -0.092 0.000 0.880 49 D CB 0.341 41.090 40.800 -0.086 0.000 0.911 49 D HN 0.349 nan 8.370 nan 0.000 0.528 50 T N -2.482 112.004 114.554 -0.113 0.000 3.031 50 T HA 0.132 4.479 4.350 -0.004 0.000 0.254 50 T C -2.103 172.530 174.700 -0.112 0.000 1.060 50 T CA -0.359 61.676 62.100 -0.108 0.000 1.135 50 T CB -0.685 68.118 68.868 -0.107 0.000 0.896 50 T HN -0.073 nan 8.240 nan 0.000 0.472 51 P HA 0.519 nan 4.420 nan 0.000 0.271 51 P C -1.024 176.187 177.300 -0.149 0.000 1.218 51 P CA -0.029 62.996 63.100 -0.126 0.000 0.780 51 P CB 0.787 32.422 31.700 -0.108 0.000 0.901 52 A N 1.518 124.229 122.820 -0.182 0.000 2.480 52 A HA 0.554 4.871 4.320 -0.004 0.000 0.289 52 A C -0.298 177.147 177.584 -0.232 0.000 1.044 52 A CA -0.453 51.451 52.037 -0.222 0.000 0.761 52 A CB 0.744 19.563 19.000 -0.301 0.000 1.289 52 A HN 0.461 nan 8.150 nan 0.000 0.401 53 S N 1.165 116.747 115.700 -0.196 0.000 2.646 53 S HA 0.679 5.146 4.470 -0.004 0.000 0.276 53 S C 1.054 175.538 174.600 -0.194 0.000 1.222 53 S CA 0.325 58.419 58.200 -0.177 0.000 1.014 53 S CB 1.367 64.488 63.200 -0.132 0.000 0.991 53 S HN 2.657 nan 8.310 nan 0.000 0.533 54 G N 0.687 109.385 108.800 -0.170 0.000 2.153 54 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.252 54 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.252 54 G C 0.037 174.820 174.900 -0.194 0.000 0.994 54 G CA 0.134 45.141 45.100 -0.156 0.000 0.698 54 G HN 0.688 nan 8.290 nan 0.000 0.521 55 K N 1.144 121.378 120.400 -0.276 0.000 2.276 55 K HA 0.399 4.716 4.320 -0.004 0.000 0.259 55 K C 1.296 177.805 176.600 -0.153 0.000 1.001 55 K CA 0.613 56.687 56.287 -0.356 0.000 0.927 55 K CB 0.469 32.562 32.500 -0.679 0.000 0.969 55 K HN 0.552 nan 8.250 nan 0.000 0.490 56 T N -0.908 113.623 114.554 -0.038 0.000 2.847 56 T HA 0.404 4.751 4.350 -0.004 0.000 0.279 56 T C 0.208 174.894 174.700 -0.022 0.000 0.984 56 T CA -0.812 61.280 62.100 -0.012 0.000 0.988 56 T CB 0.807 69.685 68.868 0.016 0.000 1.040 56 T HN 0.438 nan 8.240 nan 0.000 0.528 57 R N 1.590 121.953 120.500 -0.229 0.000 2.477 57 R HA 0.292 4.629 4.340 -0.004 0.000 0.285 57 R C -0.712 175.100 176.300 -0.812 0.000 1.415 57 R CA -0.275 55.468 56.100 -0.595 0.000 1.446 57 R CB 0.083 29.863 30.300 -0.868 0.000 1.110 57 R HN 0.660 nan 8.270 nan 0.000 0.590 58 N N 1.914 120.337 118.700 -0.462 0.000 2.602 58 N HA 0.085 4.822 4.740 -0.004 0.000 0.238 58 N C -0.821 174.552 175.510 -0.228 0.000 1.084 58 N CA -0.465 52.392 53.050 -0.322 0.000 0.952 58 N CB 0.533 38.936 38.487 -0.139 0.000 1.244 58 N HN 0.253 nan 8.380 nan 0.000 0.512 59 W N 2.317 123.634 121.300 0.029 0.000 2.257 59 W HA 0.097 4.754 4.660 -0.004 0.000 0.337 59 W C 0.830 177.375 176.519 0.043 0.000 1.321 59 W CA -0.408 56.949 57.345 0.019 0.000 1.267 59 W CB 0.359 29.791 29.460 -0.045 0.000 1.187 59 W HN 0.199 nan 8.180 nan 0.000 0.565 60 K N 1.280 121.866 120.400 0.310 0.000 2.546 60 K HA 0.282 4.600 4.320 -0.004 0.000 0.264 60 K C -0.600 176.042 176.600 0.070 0.000 0.937 60 K CA -0.709 55.668 56.287 0.150 0.000 0.833 60 K CB 1.442 34.005 32.500 0.105 0.000 1.378 60 K HN 0.290 nan 8.250 nan 0.000 0.432 61 T N 2.028 116.572 114.554 -0.017 0.000 2.928 61 T HA -0.058 4.290 4.350 -0.004 0.000 0.305 61 T C -0.276 174.275 174.700 -0.248 0.000 1.035 61 T CA 0.211 62.269 62.100 -0.070 0.000 1.145 61 T CB 0.361 69.191 68.868 -0.064 0.000 0.963 61 T HN 0.437 nan 8.240 nan 0.000 0.545 62 D N 4.097 124.373 120.400 -0.207 0.000 2.382 62 D HA 0.055 4.693 4.640 -0.004 0.000 0.259 62 D C -1.011 175.122 176.300 -0.280 0.000 1.224 62 D CA -2.023 51.768 54.000 -0.348 0.000 0.894 62 D CB 1.240 42.026 40.800 -0.024 0.000 1.127 62 D HN 0.218 nan 8.370 nan 0.000 0.487 63 P HA -0.041 nan 4.420 nan 0.000 0.230 63 P C 0.687 177.932 177.300 -0.091 0.000 1.158 63 P CA 0.377 63.364 63.100 -0.189 0.000 0.769 63 P CB 0.286 31.873 31.700 -0.187 0.000 0.807 64 A N -0.769 122.018 122.820 -0.054 0.000 2.218 64 A HA 0.188 4.506 4.320 -0.004 0.000 0.209 64 A C 1.216 178.797 177.584 -0.005 0.000 1.168 64 A CA 0.242 52.278 52.037 -0.003 0.000 0.804 64 A CB -0.528 18.499 19.000 0.045 0.000 0.834 64 A HN 0.156 nan 8.150 nan 0.000 0.482 65 L N -0.461 120.749 121.223 -0.022 0.000 2.332 65 L HA 0.318 4.655 4.340 -0.004 0.000 0.269 65 L C 0.183 177.033 176.870 -0.033 0.000 1.016 65 L CA -1.062 53.765 54.840 -0.021 0.000 0.809 65 L CB 0.790 42.837 42.059 -0.020 0.000 1.280 65 L HN 0.182 nan 8.230 nan 0.000 0.447 66 N N 2.260 120.941 118.700 -0.031 0.000 2.483 66 N HA 0.066 4.803 4.740 -0.004 0.000 0.264 66 N C -1.817 173.668 175.510 -0.043 0.000 1.197 66 N CA -1.209 51.821 53.050 -0.034 0.000 0.927 66 N CB 1.533 40.002 38.487 -0.030 0.000 1.065 66 N HN 0.315 nan 8.380 nan 0.000 0.461 67 P HA -0.091 nan 4.420 nan 0.000 0.222 67 P C 0.617 177.886 177.300 -0.053 0.000 1.147 67 P CA 0.935 64.006 63.100 -0.049 0.000 0.790 67 P CB 0.075 31.749 31.700 -0.044 0.000 0.780 68 A N -0.172 122.619 122.820 -0.049 0.000 2.168 68 A HA -0.089 4.228 4.320 -0.004 0.000 0.215 68 A C 1.434 178.978 177.584 -0.067 0.000 1.152 68 A CA 1.238 53.243 52.037 -0.053 0.000 0.716 68 A CB -0.694 18.280 19.000 -0.043 0.000 0.794 68 A HN 0.053 nan 8.150 nan 0.000 0.465 69 D N -1.297 119.062 120.400 -0.069 0.000 2.395 69 D HA 0.177 4.814 4.640 -0.004 0.000 0.213 69 D C 0.297 176.534 176.300 -0.106 0.000 1.110 69 D CA 0.588 54.540 54.000 -0.080 0.000 0.835 69 D CB 0.677 41.441 40.800 -0.060 0.000 0.965 69 D HN 0.289 nan 8.370 nan 0.000 0.505 70 T N -0.763 113.726 114.554 -0.109 0.000 2.762 70 T HA 0.488 4.835 4.350 -0.004 0.000 0.301 70 T C -1.210 173.416 174.700 -0.123 0.000 1.299 70 T CA -0.643 61.384 62.100 -0.122 0.000 1.005 70 T CB 0.835 69.666 68.868 -0.061 0.000 1.377 70 T HN -0.197 nan 8.240 nan 0.000 0.504 71 L N 1.625 122.785 121.223 -0.105 0.000 2.439 71 L HA 0.793 5.130 4.340 -0.004 0.000 0.259 71 L C 0.519 177.391 176.870 0.004 0.000 1.129 71 L CA -0.972 53.827 54.840 -0.069 0.000 0.803 71 L CB 1.072 43.109 42.059 -0.036 0.000 1.161 71 L HN 0.808 nan 8.230 nan 0.000 0.462 72 A N 1.297 124.123 122.820 0.010 0.000 2.354 72 A HA 0.634 4.951 4.320 -0.004 0.000 0.321 72 A C -2.147 175.496 177.584 0.098 0.000 1.125 72 A CA -1.523 50.537 52.037 0.039 0.000 0.799 72 A CB 1.194 20.197 19.000 0.006 0.000 1.293 72 A HN 0.510 nan 8.150 nan 0.000 0.452 73 P HA -0.187 nan 4.420 nan 0.000 0.216 73 P C 1.603 178.979 177.300 0.127 0.000 1.150 73 P CA 2.459 65.647 63.100 0.147 0.000 0.843 73 P CB 0.141 31.934 31.700 0.155 0.000 0.787 74 A N -0.078 122.786 122.820 0.072 0.000 2.024 74 A HA -0.231 4.086 4.320 -0.004 0.000 0.220 74 A C 1.869 179.461 177.584 0.013 0.000 1.164 74 A CA 1.938 54.000 52.037 0.041 0.000 0.643 74 A CB -1.339 17.670 19.000 0.015 0.000 0.806 74 A HN 0.130 nan 8.150 nan 0.000 0.451 75 D N -1.598 118.793 120.400 -0.016 0.000 2.310 75 D HA -0.114 4.523 4.640 -0.004 0.000 0.212 75 D C 0.905 177.059 176.300 -0.242 0.000 0.965 75 D CA 1.017 54.928 54.000 -0.148 0.000 0.879 75 D CB -0.247 40.417 40.800 -0.227 0.000 0.921 75 D HN 0.682 nan 8.370 nan 0.000 0.510 76 Y N 0.658 120.901 120.300 -0.095 0.000 2.490 76 Y HA 0.061 4.609 4.550 -0.004 0.000 0.281 76 Y C 0.930 176.784 175.900 -0.076 0.000 1.174 76 Y CA 0.167 58.201 58.100 -0.109 0.000 1.295 76 Y CB 0.040 38.395 38.460 -0.175 0.000 1.062 76 Y HN -0.277 nan 8.280 nan 0.000 0.522 77 T N 0.390 114.972 114.554 0.045 0.000 2.908 77 T HA 0.241 4.588 4.350 -0.004 0.000 0.301 77 T C 1.289 175.996 174.700 0.012 0.000 1.019 77 T CA 1.251 63.371 62.100 0.032 0.000 1.152 77 T CB 0.189 69.068 68.868 0.019 0.000 0.966 77 T HN 0.683 nan 8.240 nan 0.000 0.540 78 G N 2.304 111.116 108.800 0.020 0.000 2.184 78 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.264 78 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.264 78 G C 1.177 176.083 174.900 0.010 0.000 0.975 78 G CA 0.404 45.511 45.100 0.012 0.000 0.642 78 G HN 1.029 nan 8.290 nan 0.000 0.536 79 A N 0.392 123.222 122.820 0.016 0.000 1.898 79 A HA -0.007 4.310 4.320 -0.004 0.000 0.216 79 A C 2.135 179.730 177.584 0.019 0.000 1.181 79 A CA 2.164 54.209 52.037 0.014 0.000 0.620 79 A CB -0.504 18.511 19.000 0.025 0.000 0.819 79 A HN 0.618 nan 8.150 nan 0.000 0.442 80 N N 0.463 119.175 118.700 0.021 0.000 2.120 80 N HA -0.158 4.579 4.740 -0.004 0.000 0.188 80 N C 1.940 177.454 175.510 0.006 0.000 1.024 80 N CA 1.554 54.608 53.050 0.007 0.000 0.852 80 N CB -0.213 38.275 38.487 0.002 0.000 1.003 80 N HN 0.364 nan 8.380 nan 0.000 0.424 81 A N 0.705 123.531 122.820 0.009 0.000 1.902 81 A HA 0.053 4.371 4.320 -0.004 0.000 0.217 81 A C 2.323 179.911 177.584 0.007 0.000 1.181 81 A CA 1.835 53.876 52.037 0.008 0.000 0.623 81 A CB -0.733 18.273 19.000 0.009 0.000 0.818 81 A HN 0.487 nan 8.150 nan 0.000 0.443 82 A N -1.083 121.741 122.820 0.007 0.000 1.935 82 A HA 0.308 4.625 4.320 -0.004 0.000 0.214 82 A C 1.847 179.435 177.584 0.007 0.000 1.178 82 A CA 1.244 53.285 52.037 0.007 0.000 0.640 82 A CB -0.212 18.792 19.000 0.007 0.000 0.825 82 A HN 0.435 nan 8.150 nan 0.000 0.447 83 L N -2.792 118.435 121.223 0.006 0.000 2.817 83 L HA 0.250 4.587 4.340 -0.004 0.000 0.248 83 L C 0.596 177.466 176.870 0.000 0.000 1.133 83 L CA -0.041 54.802 54.840 0.006 0.000 0.935 83 L CB 0.462 42.525 42.059 0.008 0.000 1.266 83 L HN 0.177 nan 8.230 nan 0.000 0.535 84 K N 1.658 122.057 120.400 -0.002 0.000 3.150 84 K HA -0.151 4.167 4.320 -0.004 0.000 0.267 84 K C -0.589 175.999 176.600 -0.020 0.000 1.028 84 K CA 0.727 57.009 56.287 -0.008 0.000 0.753 84 K CB -1.673 30.824 32.500 -0.005 0.000 1.288 84 K HN 0.302 nan 8.250 nan 0.000 0.473 85 V N -2.091 117.810 119.914 -0.021 0.000 2.769 85 V HA 0.815 4.932 4.120 -0.004 0.000 0.312 85 V C 0.234 176.294 176.094 -0.056 0.000 1.058 85 V CA -0.924 61.352 62.300 -0.040 0.000 0.952 85 V CB 2.197 34.007 31.823 -0.022 0.000 1.019 85 V HN 0.131 nan 8.190 nan 0.000 0.445 86 D N 1.054 121.389 120.400 -0.109 0.000 2.384 86 D HA 0.472 5.110 4.640 -0.004 0.000 0.250 86 D C -0.267 175.861 176.300 -0.288 0.000 1.029 86 D CA -0.679 53.221 54.000 -0.167 0.000 0.990 86 D CB 1.510 42.218 40.800 -0.153 0.000 1.175 86 D HN 0.560 nan 8.370 nan 0.000 0.532 87 R N 0.296 120.486 120.500 -0.517 0.000 2.441 87 R HA 0.422 4.759 4.340 -0.004 0.000 0.300 87 R C 0.448 176.356 176.300 -0.653 0.000 1.284 87 R CA -0.267 55.297 56.100 -0.894 0.000 1.069 87 R CB 0.076 29.383 30.300 -1.656 0.000 1.087 87 R HN 0.265 nan 8.270 nan 0.000 0.519 88 G N 1.901 110.414 108.800 -0.479 0.000 2.325 88 G HA2 0.148 4.105 3.960 -0.004 0.000 0.298 88 G HA3 0.148 4.105 3.960 -0.004 0.000 0.298 88 G C -0.664 174.029 174.900 -0.345 0.000 1.134 88 G CA -0.540 44.331 45.100 -0.381 0.000 0.876 88 G HN 0.581 nan 8.290 nan 0.000 0.452 89 H N 1.116 120.117 119.070 -0.113 0.000 2.732 89 H HA 0.092 4.646 4.556 -0.004 0.000 0.351 89 H C 1.356 176.655 175.328 -0.047 0.000 1.090 89 H CA 0.188 56.211 56.048 -0.041 0.000 1.431 89 H CB 1.580 31.356 29.762 0.024 0.000 1.447 89 H HN 0.556 nan 8.280 nan 0.000 0.582 90 Q N 1.845 121.690 119.800 0.074 0.000 2.019 90 Q HA 0.174 4.511 4.340 -0.004 0.000 0.195 90 Q C 0.561 176.638 176.000 0.129 0.000 0.981 90 Q CA 0.615 56.476 55.803 0.097 0.000 0.832 90 Q CB 0.071 28.828 28.738 0.032 0.000 0.902 90 Q HN 0.703 nan 8.270 nan 0.000 0.461 91 A N 3.790 126.607 122.820 -0.006 0.000 2.451 91 A HA 0.236 4.553 4.320 -0.004 0.000 0.266 91 A C -2.191 175.243 177.584 -0.249 0.000 1.119 91 A CA -1.157 50.714 52.037 -0.277 0.000 0.786 91 A CB -0.221 18.673 19.000 -0.176 0.000 1.061 91 A HN 0.089 nan 8.150 nan 0.000 0.503 92 P HA 0.095 nan 4.420 nan 0.000 0.281 92 P C 0.804 177.909 177.300 -0.325 0.000 1.252 92 P CA -0.421 62.505 63.100 -0.290 0.000 0.778 92 P CB 1.216 32.758 31.700 -0.264 0.000 0.895 93 L N 5.119 126.073 121.223 -0.448 0.000 1.970 93 L HA -0.187 4.151 4.340 -0.004 0.000 0.212 93 L C 2.378 179.101 176.870 -0.245 0.000 1.071 93 L CA 2.660 57.289 54.840 -0.353 0.000 0.751 93 L CB -1.522 40.234 42.059 -0.504 0.000 0.889 93 L HN 0.454 nan 8.230 nan 0.000 0.432 94 A N -2.009 120.665 122.820 -0.243 0.000 2.121 94 A HA -0.086 4.231 4.320 -0.004 0.000 0.218 94 A C 2.252 179.730 177.584 -0.177 0.000 1.154 94 A CA 1.538 53.455 52.037 -0.201 0.000 0.679 94 A CB -0.609 18.286 19.000 -0.174 0.000 0.795 94 A HN 0.546 nan 8.150 nan 0.000 0.458 95 S N -0.934 114.658 115.700 -0.179 0.000 2.496 95 S HA 0.207 4.675 4.470 -0.004 0.000 0.224 95 S C 1.175 175.698 174.600 -0.129 0.000 0.996 95 S CA 0.727 58.840 58.200 -0.146 0.000 0.927 95 S CB -0.018 63.096 63.200 -0.143 0.000 0.774 95 S HN 0.513 nan 8.310 nan 0.000 0.524 96 L N -0.301 120.841 121.223 -0.136 0.000 3.174 96 L HA 0.404 4.742 4.340 -0.004 0.000 0.283 96 L C 1.700 178.536 176.870 -0.057 0.000 1.187 96 L CA 0.130 54.919 54.840 -0.084 0.000 1.018 96 L CB 0.076 42.093 42.059 -0.070 0.000 1.433 96 L HN 0.188 nan 8.230 nan 0.000 0.593 97 A N 0.319 123.073 122.820 -0.110 0.000 2.235 97 A HA 0.161 4.478 4.320 -0.004 0.000 0.208 97 A C 2.026 179.472 177.584 -0.229 0.000 1.172 97 A CA 0.990 52.946 52.037 -0.134 0.000 0.786 97 A CB -0.671 18.138 19.000 -0.318 0.000 0.804 97 A HN 0.361 nan 8.150 nan 0.000 0.479 98 G N -0.094 108.610 108.800 -0.160 0.000 2.650 98 G HA2 0.224 4.182 3.960 -0.004 0.000 0.214 98 G HA3 0.224 4.182 3.960 -0.004 0.000 0.214 98 G C 0.864 175.726 174.900 -0.063 0.000 1.136 98 G CA 0.762 45.778 45.100 -0.139 0.000 0.789 98 G HN 0.764 nan 8.290 nan 0.000 0.536 99 V N -0.684 119.225 119.914 -0.008 0.000 3.319 99 V HA 0.425 4.542 4.120 -0.004 0.000 0.303 99 V C 1.624 177.753 176.094 0.058 0.000 1.094 99 V CA 0.485 62.785 62.300 0.001 0.000 1.106 99 V CB 1.198 33.044 31.823 0.038 0.000 1.099 99 V HN 0.227 nan 8.190 nan 0.000 0.476 100 S N 0.140 115.812 115.700 -0.047 0.000 2.481 100 S HA -0.081 4.387 4.470 -0.004 0.000 0.231 100 S C 0.728 175.346 174.600 0.029 0.000 0.996 100 S CA 0.689 58.881 58.200 -0.013 0.000 0.942 100 S CB -0.692 62.429 63.200 -0.132 0.000 0.768 100 S HN 1.070 nan 8.310 nan 0.000 0.520 101 D N 0.709 121.129 120.400 0.032 0.000 2.772 101 D HA 0.085 4.722 4.640 -0.004 0.000 0.272 101 D C 1.250 177.464 176.300 -0.144 0.000 1.314 101 D CA -0.772 53.187 54.000 -0.069 0.000 0.835 101 D CB -1.053 39.723 40.800 -0.040 0.000 1.080 101 D HN 0.659 nan 8.370 nan 0.000 0.482 102 W N 1.204 122.438 121.300 -0.110 0.000 2.350 102 W HA -0.169 4.489 4.660 -0.003 0.000 0.289 102 W C 0.244 176.673 176.519 -0.150 0.000 1.215 102 W CA 0.757 58.030 57.345 -0.119 0.000 1.236 102 W CB -0.571 28.828 29.460 -0.101 0.000 1.130 102 W HN -0.019 nan 8.180 nan 0.000 0.541 103 E N 1.541 121.098 120.200 -1.071 0.000 2.265 103 E HA -0.195 4.152 4.350 -0.004 0.000 0.196 103 E C 2.449 178.610 176.600 -0.731 0.000 0.996 103 E CA 2.310 58.087 56.400 -1.037 0.000 0.832 103 E CB -0.421 28.682 29.700 -0.994 0.000 0.756 103 E HN 0.367 nan 8.360 nan 0.000 0.491 104 S N 0.208 115.398 115.700 -0.850 0.000 2.469 104 S HA -0.107 4.360 4.470 -0.004 0.000 0.238 104 S C 1.812 176.235 174.600 -0.295 0.000 0.998 104 S CA 0.543 58.009 58.200 -1.223 0.000 0.957 104 S CB -0.316 62.441 63.200 -0.737 0.000 0.764 104 S HN 0.223 nan 8.310 nan 0.000 0.514 105 L N 1.252 122.475 121.223 -0.001 0.000 2.275 105 L HA 0.035 4.372 4.340 -0.004 0.000 0.215 105 L C 1.556 178.604 176.870 0.298 0.000 1.119 105 L CA 0.784 55.779 54.840 0.257 0.000 0.790 105 L CB -0.471 41.722 42.059 0.223 0.000 0.919 105 L HN 0.342 nan 8.230 nan 0.000 0.443 106 N N -1.830 116.977 118.700 0.178 0.000 2.235 106 N HA 0.032 4.770 4.740 -0.004 0.000 0.209 106 N C -0.304 175.452 175.510 0.411 0.000 1.122 106 N CA -0.001 53.233 53.050 0.308 0.000 0.845 106 N CB 0.375 38.909 38.487 0.080 0.000 1.004 106 N HN 0.103 nan 8.380 nan 0.000 0.499 107 Y N 0.928 121.350 120.300 0.203 0.000 2.397 107 Y HA 0.102 4.650 4.550 -0.004 0.000 0.335 107 Y C 1.873 177.864 175.900 0.152 0.000 1.213 107 Y CA -0.693 57.505 58.100 0.164 0.000 1.391 107 Y CB 0.638 39.189 38.460 0.153 0.000 1.293 107 Y HN -0.104 nan 8.280 nan 0.000 0.557 108 L N 1.238 122.627 121.223 0.276 0.000 2.551 108 L HA -0.128 4.209 4.340 -0.004 0.000 0.228 108 L C 2.030 179.003 176.870 0.173 0.000 1.153 108 L CA 1.013 55.961 54.840 0.180 0.000 0.851 108 L CB -0.427 41.732 42.059 0.165 0.000 0.959 108 L HN 0.670 nan 8.230 nan 0.000 0.451 109 S N -0.804 114.999 115.700 0.171 0.000 2.442 109 S HA -0.181 4.286 4.470 -0.004 0.000 0.236 109 S C 1.551 176.195 174.600 0.072 0.000 1.007 109 S CA 1.312 59.587 58.200 0.126 0.000 0.965 109 S CB -0.408 62.873 63.200 0.135 0.000 0.773 109 S HN 0.444 nan 8.310 nan 0.000 0.504 110 N N 0.534 119.265 118.700 0.051 0.000 2.268 110 N HA 0.254 4.992 4.740 -0.004 0.000 0.204 110 N C -0.727 174.773 175.510 -0.018 0.000 1.124 110 N CA -0.100 52.911 53.050 -0.064 0.000 0.838 110 N CB 0.069 38.471 38.487 -0.140 0.000 0.994 110 N HN 0.306 nan 8.380 nan 0.000 0.489 111 I N 0.124 120.700 120.570 0.009 0.000 2.689 111 I HA 0.370 4.538 4.170 -0.004 0.000 0.299 111 I C 0.250 176.357 176.117 -0.017 0.000 1.059 111 I CA -0.575 60.657 61.300 -0.113 0.000 1.055 111 I CB 1.471 39.319 38.000 -0.253 0.000 1.243 111 I HN 0.035 nan 8.210 nan 0.000 0.425 112 T N 1.710 116.159 114.554 -0.176 0.000 2.865 112 T HA 0.651 4.998 4.350 -0.004 0.000 0.294 112 T C -3.028 171.539 174.700 -0.222 0.000 1.119 112 T CA -2.161 59.737 62.100 -0.338 0.000 1.007 112 T CB 2.119 70.711 68.868 -0.460 0.000 1.225 112 T HN 0.198 nan 8.240 nan 0.000 0.515 113 P HA 0.337 nan 4.420 nan 0.000 0.274 113 P C -1.073 176.164 177.300 -0.104 0.000 1.470 113 P CA -0.154 62.923 63.100 -0.038 0.000 1.001 113 P CB 0.179 31.865 31.700 -0.024 0.000 1.332 114 Q N 3.174 122.873 119.800 -0.168 0.000 2.322 114 Q HA 0.224 4.561 4.340 -0.004 0.000 0.265 114 Q C -0.249 175.643 176.000 -0.179 0.000 0.985 114 Q CA -0.980 54.683 55.803 -0.233 0.000 0.849 114 Q CB 0.975 29.374 28.738 -0.565 0.000 1.274 114 Q HN 0.142 nan 8.270 nan 0.000 0.449 115 K N 2.060 122.392 120.400 -0.112 0.000 2.530 115 K HA -0.034 4.283 4.320 -0.004 0.000 0.280 115 K C 0.713 177.247 176.600 -0.111 0.000 1.004 115 K CA 0.404 56.641 56.287 -0.083 0.000 1.071 115 K CB 0.690 33.163 32.500 -0.045 0.000 0.876 115 K HN 0.728 nan 8.250 nan 0.000 0.487 116 S N 2.367 118.019 115.700 -0.079 0.000 2.383 116 S HA -0.159 4.308 4.470 -0.004 0.000 0.229 116 S C 1.069 175.630 174.600 -0.065 0.000 1.030 116 S CA 1.380 59.536 58.200 -0.073 0.000 1.002 116 S CB -0.011 63.162 63.200 -0.044 0.000 0.829 116 S HN 0.527 nan 8.310 nan 0.000 0.467 117 D N 0.784 121.154 120.400 -0.050 0.000 2.264 117 D HA 0.015 4.653 4.640 -0.004 0.000 0.208 117 D C 1.743 178.007 176.300 -0.059 0.000 0.966 117 D CA 0.302 54.280 54.000 -0.037 0.000 0.864 117 D CB -0.236 40.555 40.800 -0.015 0.000 0.933 117 D HN 0.249 nan 8.370 nan 0.000 0.499 118 L N 0.854 122.019 121.223 -0.097 0.000 2.049 118 L HA -0.021 4.316 4.340 -0.004 0.000 0.203 118 L C 1.758 178.530 176.870 -0.163 0.000 1.074 118 L CA 1.509 56.257 54.840 -0.154 0.000 0.749 118 L CB -0.931 41.010 42.059 -0.197 0.000 0.907 118 L HN -0.142 nan 8.230 nan 0.000 0.439 119 N N -0.261 118.319 118.700 -0.201 0.000 2.061 119 N HA -0.263 4.475 4.740 -0.004 0.000 0.193 119 N C 1.734 177.215 175.510 -0.049 0.000 1.030 119 N CA 2.119 55.075 53.050 -0.158 0.000 0.856 119 N CB -0.157 38.223 38.487 -0.179 0.000 1.023 119 N HN 0.597 nan 8.380 nan 0.000 0.424 120 Q N -1.417 118.351 119.800 -0.053 0.000 2.360 120 Q HA 0.225 4.562 4.340 -0.004 0.000 0.202 120 Q C 0.931 176.912 176.000 -0.031 0.000 0.915 120 Q CA 0.369 56.153 55.803 -0.031 0.000 0.943 120 Q CB 0.689 29.412 28.738 -0.025 0.000 1.064 120 Q HN 0.409 nan 8.270 nan 0.000 0.511 121 G N 0.081 108.856 108.800 -0.043 0.000 3.345 121 G HA2 0.299 4.256 3.960 -0.004 0.000 0.202 121 G HA3 0.299 4.256 3.960 -0.004 0.000 0.202 121 G C 0.911 175.776 174.900 -0.058 0.000 1.740 121 G CA 0.305 45.385 45.100 -0.033 0.000 0.806 121 G HN 0.182 nan 8.290 nan 0.000 0.718 122 A N -0.835 121.934 122.820 -0.085 0.000 1.933 122 A HA -0.036 4.282 4.320 -0.004 0.000 0.218 122 A C 2.105 179.480 177.584 -0.348 0.000 1.175 122 A CA 1.660 53.625 52.037 -0.120 0.000 0.628 122 A CB -0.830 18.106 19.000 -0.108 0.000 0.814 122 A HN 0.613 nan 8.150 nan 0.000 0.444 123 W N 0.579 121.498 121.300 -0.635 0.000 2.358 123 W HA -0.173 4.484 4.660 -0.004 0.000 0.303 123 W C 2.326 178.588 176.519 -0.428 0.000 1.208 123 W CA 1.872 58.821 57.345 -0.660 0.000 1.274 123 W CB -0.203 28.905 29.460 -0.586 0.000 1.138 123 W HN 0.436 nan 8.180 nan 0.000 0.515 124 A N 0.853 123.574 122.820 -0.165 0.000 1.898 124 A HA -0.176 4.141 4.320 -0.004 0.000 0.216 124 A C 2.027 179.458 177.584 -0.255 0.000 1.181 124 A CA 1.497 53.426 52.037 -0.180 0.000 0.620 124 A CB -0.830 18.121 19.000 -0.081 0.000 0.819 124 A HN 0.309 nan 8.150 nan 0.000 0.442 125 R N -1.118 119.249 120.500 -0.222 0.000 2.096 125 R HA -0.096 4.241 4.340 -0.004 0.000 0.235 125 R C 2.093 178.067 176.300 -0.544 0.000 1.127 125 R CA 1.356 57.338 56.100 -0.197 0.000 0.968 125 R CB -0.524 29.806 30.300 0.050 0.000 0.861 125 R HN 0.501 nan 8.270 nan 0.000 0.440 126 L N 1.647 122.335 121.223 -0.892 0.000 2.017 126 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 126 L C 1.730 178.115 176.870 -0.807 0.000 1.073 126 L CA 1.822 55.868 54.840 -1.323 0.000 0.745 126 L CB -0.404 40.895 42.059 -1.268 0.000 0.894 126 L HN 0.085 nan 8.230 nan 0.000 0.432 127 E N -0.391 119.413 120.200 -0.660 0.000 2.085 127 E HA -0.248 4.099 4.350 -0.004 0.000 0.194 127 E C 1.814 178.229 176.600 -0.309 0.000 0.994 127 E CA 1.502 57.634 56.400 -0.447 0.000 0.801 127 E CB -0.166 29.306 29.700 -0.379 0.000 0.743 127 E HN 0.571 nan 8.360 nan 0.000 0.453 128 D N 0.264 120.496 120.400 -0.281 0.000 2.117 128 D HA -0.152 4.486 4.640 -0.004 0.000 0.197 128 D C 2.052 178.258 176.300 -0.157 0.000 0.987 128 D CA 0.929 54.821 54.000 -0.181 0.000 0.829 128 D CB -0.169 40.550 40.800 -0.135 0.000 0.961 128 D HN 0.102 nan 8.370 nan 0.000 0.460 129 Q N 0.468 120.142 119.800 -0.211 0.000 2.123 129 Q HA -0.113 4.224 4.340 -0.004 0.000 0.199 129 Q C 2.055 177.995 176.000 -0.100 0.000 0.966 129 Q CA 0.671 56.403 55.803 -0.118 0.000 0.845 129 Q CB -0.268 28.425 28.738 -0.075 0.000 0.907 129 Q HN 0.554 nan 8.270 nan 0.000 0.439 130 E N 1.046 121.143 120.200 -0.172 0.000 2.058 130 E HA -0.224 4.124 4.350 -0.004 0.000 0.194 130 E C 2.105 178.676 176.600 -0.049 0.000 0.997 130 E CA 1.017 57.362 56.400 -0.091 0.000 0.801 130 E CB 0.006 29.625 29.700 -0.135 0.000 0.746 130 E HN 0.175 nan 8.360 nan 0.000 0.450 131 R N 0.528 120.981 120.500 -0.078 0.000 2.092 131 R HA -0.105 4.233 4.340 -0.004 0.000 0.231 131 R C 2.182 178.455 176.300 -0.045 0.000 1.119 131 R CA 1.520 57.583 56.100 -0.061 0.000 0.970 131 R CB 0.029 30.276 30.300 -0.089 0.000 0.864 131 R HN 0.047 nan 8.270 nan 0.000 0.440 132 K N 0.406 120.780 120.400 -0.043 0.000 2.280 132 K HA -0.094 4.223 4.320 -0.004 0.000 0.202 132 K C 1.993 178.592 176.600 -0.002 0.000 1.047 132 K CA 0.914 57.188 56.287 -0.022 0.000 0.942 132 K CB -0.059 32.432 32.500 -0.015 0.000 0.739 132 K HN 0.226 nan 8.250 nan 0.000 0.457 133 L N 0.434 121.662 121.223 0.009 0.000 2.079 133 L HA -0.209 4.128 4.340 -0.004 0.000 0.210 133 L C 2.206 179.089 176.870 0.021 0.000 1.081 133 L CA 0.675 55.534 54.840 0.032 0.000 0.752 133 L CB -0.308 41.781 42.059 0.050 0.000 0.896 133 L HN 0.159 nan 8.230 nan 0.000 0.433 134 I N -0.070 120.501 120.570 0.002 0.000 3.001 134 I HA -0.214 3.953 4.170 -0.004 0.000 0.268 134 I C 1.626 177.737 176.117 -0.010 0.000 1.267 134 I CA 1.250 62.545 61.300 -0.008 0.000 1.472 134 I CB -0.434 37.548 38.000 -0.030 0.000 1.089 134 I HN 0.181 nan 8.210 nan 0.000 0.468 135 D N 0.474 120.870 120.400 -0.008 0.000 2.317 135 D HA -0.020 4.618 4.640 -0.004 0.000 0.211 135 D C 0.862 177.164 176.300 0.003 0.000 0.966 135 D CA 0.384 54.379 54.000 -0.008 0.000 0.876 135 D CB -0.102 40.692 40.800 -0.010 0.000 0.927 135 D HN 0.319 nan 8.370 nan 0.000 0.519 136 R N 0.639 121.147 120.500 0.014 0.000 2.489 136 R HA 0.295 4.633 4.340 -0.004 0.000 0.287 136 R C 1.206 177.517 176.300 0.019 0.000 1.053 136 R CA -0.076 56.037 56.100 0.022 0.000 1.036 136 R CB 0.759 31.081 30.300 0.037 0.000 0.966 136 R HN -0.064 nan 8.270 nan 0.000 0.432 137 A N 3.040 125.870 122.820 0.017 0.000 1.978 137 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 137 A C 1.251 178.847 177.584 0.019 0.000 1.170 137 A CA 1.816 53.861 52.037 0.014 0.000 0.636 137 A CB -0.241 18.766 19.000 0.012 0.000 0.810 137 A HN 0.855 nan 8.150 nan 0.000 0.448 138 D N -0.961 119.454 120.400 0.026 0.000 2.339 138 D HA 0.126 4.763 4.640 -0.004 0.000 0.217 138 D C 0.273 176.596 176.300 0.038 0.000 1.050 138 D CA -0.009 54.009 54.000 0.030 0.000 0.856 138 D CB -0.302 40.517 40.800 0.031 0.000 0.922 138 D HN 0.439 nan 8.370 nan 0.000 0.518 139 I N 1.634 122.228 120.570 0.040 0.000 2.328 139 I HA 0.100 4.267 4.170 -0.004 0.000 0.287 139 I C 0.847 176.987 176.117 0.039 0.000 1.012 139 I CA -0.409 60.920 61.300 0.049 0.000 1.195 139 I CB 1.733 39.766 38.000 0.056 0.000 1.350 139 I HN -0.077 nan 8.210 nan 0.000 0.464 140 S N 2.284 118.015 115.700 0.051 0.000 2.502 140 S HA 0.265 4.732 4.470 -0.004 0.000 0.215 140 S C 0.566 175.196 174.600 0.048 0.000 1.009 140 S CA -0.239 57.988 58.200 0.045 0.000 0.908 140 S CB 0.363 63.599 63.200 0.061 0.000 0.801 140 S HN 0.488 nan 8.310 nan 0.000 0.505 141 S N 0.296 116.036 115.700 0.066 0.000 2.556 141 S HA 0.672 5.139 4.470 -0.004 0.000 0.271 141 S C -1.340 173.252 174.600 -0.014 0.000 1.135 141 S CA -0.672 57.549 58.200 0.035 0.000 0.858 141 S CB 2.218 65.484 63.200 0.110 0.000 1.114 141 S HN 0.163 nan 8.310 nan 0.000 0.468 142 V N 2.847 122.705 119.914 -0.094 0.000 2.444 142 V HA 0.458 4.576 4.120 -0.004 0.000 0.294 142 V C -1.678 174.255 176.094 -0.269 0.000 1.022 142 V CA -0.558 61.676 62.300 -0.110 0.000 0.850 142 V CB 0.941 32.747 31.823 -0.028 0.000 0.992 142 V HN 0.870 nan 8.190 nan 0.000 0.426 143 Y N 2.326 122.359 120.300 -0.445 0.000 2.331 143 Y HA 0.654 5.202 4.550 -0.004 0.000 0.338 143 Y C 0.713 176.336 175.900 -0.462 0.000 0.976 143 Y CA -0.280 57.483 58.100 -0.561 0.000 1.137 143 Y CB 2.175 39.972 38.460 -1.105 0.000 1.172 143 Y HN 0.579 nan 8.280 nan 0.000 0.478 144 T N 3.328 117.713 114.554 -0.282 0.000 2.893 144 T HA 0.674 5.021 4.350 -0.004 0.000 0.291 144 T C -1.062 173.500 174.700 -0.230 0.000 1.028 144 T CA -0.727 61.186 62.100 -0.312 0.000 0.995 144 T CB 1.620 70.071 68.868 -0.695 0.000 1.051 144 T HN 0.241 nan 8.240 nan 0.000 0.470 145 V N 1.802 121.750 119.914 0.056 0.000 2.588 145 V HA 0.808 4.925 4.120 -0.004 0.000 0.304 145 V C 0.036 176.253 176.094 0.205 0.000 1.042 145 V CA -0.634 61.781 62.300 0.193 0.000 0.877 145 V CB 1.904 33.898 31.823 0.284 0.000 0.996 145 V HN 0.973 nan 8.190 nan 0.000 0.425 146 T N 2.207 116.784 114.554 0.038 0.000 2.896 146 T HA 0.914 5.261 4.350 -0.004 0.000 0.297 146 T C -0.287 173.915 174.700 -0.830 0.000 1.108 146 T CA 0.285 62.173 62.100 -0.355 0.000 1.004 146 T CB 1.937 70.887 68.868 0.137 0.000 1.159 146 T HN 1.341 nan 8.240 nan 0.000 0.499 147 G N 2.274 110.184 108.800 -1.482 0.000 2.430 147 G HA2 0.635 4.593 3.960 -0.004 0.000 0.300 147 G HA3 0.635 4.593 3.960 -0.004 0.000 0.300 147 G C -3.440 171.012 174.900 -0.747 0.000 1.330 147 G CA -0.819 43.770 45.100 -0.851 0.000 0.813 147 G HN 0.626 nan 8.290 nan 0.000 0.487 148 P HA 0.709 nan 4.420 nan 0.000 0.285 148 P C -0.914 176.302 177.300 -0.141 0.000 1.285 148 P CA -0.636 62.218 63.100 -0.411 0.000 0.854 148 P CB 2.286 33.679 31.700 -0.513 0.000 1.180 149 L N 0.537 121.494 121.223 -0.443 0.000 2.354 149 L HA 0.472 4.809 4.340 -0.004 0.000 0.264 149 L C -0.782 175.705 176.870 -0.639 0.000 1.008 149 L CA -0.835 53.827 54.840 -0.297 0.000 0.819 149 L CB 1.862 43.886 42.059 -0.057 0.000 1.339 149 L HN 0.327 nan 8.230 nan 0.000 0.420 150 Y N 0.422 120.733 120.300 0.017 0.000 2.681 150 Y HA 0.302 4.850 4.550 -0.004 0.000 0.347 150 Y C 0.274 176.178 175.900 0.007 0.000 1.029 150 Y CA -0.510 57.592 58.100 0.003 0.000 1.279 150 Y CB 0.992 39.468 38.460 0.026 0.000 1.096 150 Y HN 0.557 nan 8.280 nan 0.000 0.580 151 E N 1.745 121.994 120.200 0.082 0.000 2.601 151 E HA 0.202 4.549 4.350 -0.004 0.000 0.219 151 E C 0.117 176.745 176.600 0.046 0.000 0.964 151 E CA -0.163 56.273 56.400 0.059 0.000 1.050 151 E CB 1.023 30.743 29.700 0.034 0.000 1.068 151 E HN 0.593 nan 8.360 nan 0.000 0.496 152 R N 0.214 120.742 120.500 0.046 0.000 2.716 152 R HA 0.309 4.647 4.340 -0.004 0.000 0.271 152 R C -1.621 174.701 176.300 0.037 0.000 1.028 152 R CA -0.929 55.192 56.100 0.035 0.000 0.883 152 R CB 0.703 31.018 30.300 0.025 0.000 1.250 152 R HN -0.237 nan 8.270 nan 0.000 0.465 153 D N 1.716 122.131 120.400 0.025 0.000 2.371 153 D HA 0.102 4.739 4.640 -0.004 0.000 0.256 153 D C 0.240 176.550 176.300 0.017 0.000 1.193 153 D CA -0.116 53.895 54.000 0.018 0.000 0.881 153 D CB 0.881 41.685 40.800 0.006 0.000 1.143 153 D HN 0.531 nan 8.370 nan 0.000 0.473 154 M N 2.469 122.081 119.600 0.021 0.000 2.356 154 M HA 0.274 4.752 4.480 -0.004 0.000 0.262 154 M C 0.956 177.267 176.300 0.017 0.000 1.097 154 M CA 0.029 55.341 55.300 0.019 0.000 0.991 154 M CB -0.469 32.145 32.600 0.024 0.000 1.450 154 M HN 0.612 nan 8.290 nan 0.000 0.495 155 G N 1.845 110.649 108.800 0.006 0.000 2.728 155 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.294 155 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.294 155 G C -0.768 174.137 174.900 0.008 0.000 1.342 155 G CA -0.896 44.206 45.100 0.005 0.000 0.866 155 G HN 0.219 nan 8.290 nan 0.000 0.534 156 K N -0.544 119.875 120.400 0.033 0.000 2.426 156 K HA 0.564 4.881 4.320 -0.004 0.000 0.251 156 K C 0.289 176.999 176.600 0.183 0.000 0.941 156 K CA -0.947 55.404 56.287 0.108 0.000 0.808 156 K CB 1.942 34.453 32.500 0.018 0.000 1.265 156 K HN 0.564 nan 8.250 nan 0.000 0.432 157 L N 4.324 125.749 121.223 0.337 0.000 2.559 157 L HA 0.010 4.347 4.340 -0.004 0.000 0.274 157 L C -0.904 175.975 176.870 0.015 0.000 1.205 157 L CA -0.832 54.020 54.840 0.021 0.000 0.907 157 L CB 0.194 42.084 42.059 -0.280 0.000 1.153 157 L HN 0.378 nan 8.230 nan 0.000 0.490 158 P HA -0.039 nan 4.420 nan 0.000 0.231 158 P C 1.060 178.348 177.300 -0.020 0.000 1.168 158 P CA 0.677 63.775 63.100 -0.003 0.000 0.779 158 P CB 0.321 32.019 31.700 -0.002 0.000 0.844 159 G N -1.226 107.542 108.800 -0.053 0.000 3.233 159 G HA2 0.093 4.051 3.960 -0.004 0.000 0.227 159 G HA3 0.093 4.051 3.960 -0.004 0.000 0.227 159 G C 0.142 174.998 174.900 -0.073 0.000 1.175 159 G CA 0.261 45.328 45.100 -0.055 0.000 0.781 159 G HN 0.320 nan 8.290 nan 0.000 0.542 160 T N -1.263 113.243 114.554 -0.079 0.000 2.896 160 T HA 0.402 4.749 4.350 -0.004 0.000 0.297 160 T C 0.087 174.774 174.700 -0.022 0.000 1.108 160 T CA -0.511 61.540 62.100 -0.081 0.000 1.004 160 T CB 1.853 70.612 68.868 -0.182 0.000 1.159 160 T HN -0.080 nan 8.240 nan 0.000 0.499 161 Q N 1.048 120.837 119.800 -0.019 0.000 2.282 161 Q HA 0.250 4.587 4.340 -0.004 0.000 0.206 161 Q C 0.049 176.058 176.000 0.015 0.000 0.878 161 Q CA 0.208 56.013 55.803 0.003 0.000 0.944 161 Q CB 0.353 29.087 28.738 -0.008 0.000 1.100 161 Q HN 0.519 nan 8.270 nan 0.000 0.509 162 K N 1.110 121.513 120.400 0.004 0.000 2.382 162 K HA 0.311 4.628 4.320 -0.004 0.000 0.275 162 K C -0.067 176.605 176.600 0.121 0.000 1.009 162 K CA -0.134 56.160 56.287 0.013 0.000 0.970 162 K CB 0.744 33.214 32.500 -0.050 0.000 0.934 162 K HN 0.020 nan 8.250 nan 0.000 0.479 163 A N 4.210 127.056 122.820 0.044 0.000 2.488 163 A HA 0.133 4.451 4.320 -0.004 0.000 0.249 163 A C -0.195 177.416 177.584 0.045 0.000 1.083 163 A CA 0.085 52.129 52.037 0.012 0.000 0.768 163 A CB -0.059 18.915 19.000 -0.043 0.000 1.017 163 A HN 0.928 nan 8.150 nan 0.000 0.496 164 H N -0.526 118.485 119.070 -0.099 0.000 2.981 164 H HA 0.654 5.207 4.556 -0.004 0.000 0.327 164 H C -1.668 173.649 175.328 -0.020 0.000 1.342 164 H CA -0.707 55.269 56.048 -0.120 0.000 1.123 164 H CB 0.863 30.534 29.762 -0.151 0.000 1.851 164 H HN 0.369 nan 8.280 nan 0.000 0.531 165 T N 2.473 117.080 114.554 0.088 0.000 2.906 165 T HA 0.363 4.710 4.350 -0.004 0.000 0.302 165 T C 0.534 175.513 174.700 0.465 0.000 1.002 165 T CA -0.627 61.531 62.100 0.097 0.000 0.988 165 T CB 0.587 69.386 68.868 -0.115 0.000 0.972 165 T HN 0.393 nan 8.240 nan 0.000 0.447 166 I N 4.797 125.569 120.570 0.337 0.000 2.556 166 I HA 0.185 4.352 4.170 -0.004 0.000 0.284 166 I C -1.981 174.242 176.117 0.176 0.000 1.114 166 I CA -2.095 59.346 61.300 0.235 0.000 1.418 166 I CB 0.665 38.737 38.000 0.120 0.000 1.394 166 I HN 0.265 nan 8.210 nan 0.000 0.552 167 P HA -0.013 nan 4.420 nan 0.000 0.268 167 P C 0.272 177.385 177.300 -0.313 0.000 1.208 167 P CA 0.005 62.839 63.100 -0.444 0.000 0.777 167 P CB 0.589 31.777 31.700 -0.855 0.000 0.875 168 S N 0.635 116.142 115.700 -0.322 0.000 2.511 168 S HA 0.532 4.999 4.470 -0.004 0.000 0.214 168 S C 0.525 175.001 174.600 -0.207 0.000 0.997 168 S CA 0.263 58.356 58.200 -0.179 0.000 0.908 168 S CB -0.013 63.142 63.200 -0.074 0.000 0.803 168 S HN 0.639 nan 8.310 nan 0.000 0.504 169 A N -0.081 122.492 122.820 -0.412 0.000 2.566 169 A HA 0.734 5.051 4.320 -0.004 0.000 0.290 169 A C -2.174 175.024 177.584 -0.644 0.000 1.071 169 A CA -0.899 50.972 52.037 -0.277 0.000 0.658 169 A CB 0.533 19.517 19.000 -0.026 0.000 1.285 169 A HN 0.287 nan 8.150 nan 0.000 0.427 170 Y N -0.083 120.212 120.300 -0.008 0.000 2.553 170 Y HA 0.734 5.282 4.550 -0.004 0.000 0.347 170 Y C -0.317 175.773 175.900 0.316 0.000 1.019 170 Y CA -0.528 57.515 58.100 -0.095 0.000 1.032 170 Y CB 1.733 39.827 38.460 -0.609 0.000 1.284 170 Y HN 0.884 nan 8.280 nan 0.000 0.466 171 W N 1.050 122.635 121.300 0.475 0.000 2.962 171 W HA 0.822 5.480 4.660 -0.004 0.000 0.341 171 W C -1.877 174.984 176.519 0.569 0.000 1.155 171 W CA -1.251 56.380 57.345 0.477 0.000 1.165 171 W CB 2.058 31.665 29.460 0.245 0.000 1.435 171 W HN 0.561 nan 8.180 nan 0.000 0.546 172 K N 1.520 122.370 120.400 0.749 0.000 2.565 172 K HA 0.486 4.803 4.320 -0.004 0.000 0.251 172 K C -2.283 174.636 176.600 0.531 0.000 0.956 172 K CA -0.497 56.101 56.287 0.519 0.000 0.809 172 K CB 2.587 35.255 32.500 0.279 0.000 1.267 172 K HN 0.399 nan 8.250 nan 0.000 0.438 173 V N 5.977 126.161 119.914 0.450 0.000 2.487 173 V HA 0.562 4.679 4.120 -0.004 0.000 0.298 173 V C -0.483 175.850 176.094 0.398 0.000 1.028 173 V CA -0.659 61.855 62.300 0.356 0.000 0.860 173 V CB 1.458 33.362 31.823 0.134 0.000 0.991 173 V HN 0.658 nan 8.190 nan 0.000 0.427 174 I N 5.699 126.561 120.570 0.487 0.000 2.647 174 I HA 0.691 4.858 4.170 -0.004 0.000 0.295 174 I C -0.844 175.627 176.117 0.590 0.000 1.078 174 I CA -0.587 60.959 61.300 0.410 0.000 1.048 174 I CB 2.058 40.246 38.000 0.314 0.000 1.239 174 I HN 0.687 nan 8.210 nan 0.000 0.421 175 F N 4.967 125.134 119.950 0.362 0.000 2.643 175 F HA 0.825 5.350 4.527 -0.004 0.000 0.314 175 F C -1.035 174.900 175.800 0.225 0.000 1.096 175 F CA -1.215 56.949 58.000 0.274 0.000 0.953 175 F CB 1.129 40.189 39.000 0.101 0.000 1.345 175 F HN 0.315 nan 8.300 nan 0.000 0.468 176 I N 0.047 120.834 120.570 0.362 0.000 2.607 176 I HA 0.649 4.816 4.170 -0.004 0.000 0.305 176 I C -0.020 176.286 176.117 0.315 0.000 0.995 176 I CA -0.786 60.650 61.300 0.227 0.000 1.148 176 I CB 1.491 39.600 38.000 0.182 0.000 1.323 176 I HN 0.877 nan 8.210 nan 0.000 0.461 177 N N 3.300 122.143 118.700 0.239 0.000 1.504 177 N HA -0.319 4.419 4.740 -0.004 0.000 0.155 177 N C 0.488 176.202 175.510 0.341 0.000 0.736 177 N CA 2.269 55.460 53.050 0.234 0.000 1.095 177 N CB -1.110 37.458 38.487 0.135 0.000 1.315 177 N HN 0.927 nan 8.380 nan 0.000 0.467 178 N N -0.332 118.504 118.700 0.227 0.000 2.436 178 N HA 0.268 5.005 4.740 -0.004 0.000 0.178 178 N C -0.256 175.262 175.510 0.013 0.000 1.026 178 N CA 0.884 54.012 53.050 0.130 0.000 0.880 178 N CB 0.477 38.979 38.487 0.025 0.000 1.061 178 N HN 0.441 nan 8.380 nan 0.000 0.434 179 S N -1.169 114.443 115.700 -0.148 0.000 2.556 179 S HA 0.220 4.688 4.470 -0.004 0.000 0.280 179 S C -2.561 171.564 174.600 -0.792 0.000 1.141 179 S CA -1.151 56.631 58.200 -0.697 0.000 0.883 179 S CB 1.270 64.191 63.200 -0.464 0.000 1.103 179 S HN -0.144 nan 8.310 nan 0.000 0.453 180 P HA 0.087 nan 4.420 nan 0.000 0.230 180 P C 1.218 178.217 177.300 -0.502 0.000 1.158 180 P CA 0.980 63.558 63.100 -0.870 0.000 0.769 180 P CB -0.165 30.558 31.700 -1.628 0.000 0.807 181 A N 0.370 122.899 122.820 -0.485 0.000 2.024 181 A HA -0.104 4.213 4.320 -0.004 0.000 0.220 181 A C 2.057 179.546 177.584 -0.157 0.000 1.164 181 A CA 2.397 54.270 52.037 -0.272 0.000 0.643 181 A CB -1.132 17.719 19.000 -0.248 0.000 0.806 181 A HN 0.260 nan 8.150 nan 0.000 0.451 182 V N -4.748 115.070 119.914 -0.159 0.000 3.485 182 V HA 0.317 4.435 4.120 -0.004 0.000 0.280 182 V C 0.074 176.116 176.094 -0.088 0.000 1.495 182 V CA -0.021 62.221 62.300 -0.095 0.000 1.018 182 V CB -0.777 30.991 31.823 -0.091 0.000 0.818 182 V HN 0.355 nan 8.190 nan 0.000 0.436 183 N N 0.421 119.071 118.700 -0.083 0.000 2.335 183 N HA 0.519 5.257 4.740 -0.004 0.000 0.304 183 N C -0.921 174.634 175.510 0.075 0.000 1.135 183 N CA -0.776 52.231 53.050 -0.072 0.000 0.817 183 N CB 0.723 39.223 38.487 0.023 0.000 1.294 183 N HN 0.232 nan 8.380 nan 0.000 0.497 184 H N 0.830 119.970 119.070 0.118 0.000 2.948 184 H HA 0.060 4.613 4.556 -0.005 0.000 0.351 184 H C -0.615 174.846 175.328 0.222 0.000 1.079 184 H CA 0.427 56.523 56.048 0.079 0.000 1.407 184 H CB 0.050 29.837 29.762 0.041 0.000 1.373 184 H HN 0.567 nan 8.280 nan 0.000 0.605 185 Y N -1.243 119.239 120.300 0.303 0.000 2.644 185 Y HA 0.760 5.307 4.550 -0.004 0.000 0.338 185 Y C -1.244 174.817 175.900 0.268 0.000 1.119 185 Y CA -1.363 56.941 58.100 0.340 0.000 1.060 185 Y CB 0.970 39.666 38.460 0.394 0.000 1.294 185 Y HN 0.742 nan 8.280 nan 0.000 0.472 186 A N 0.901 124.011 122.820 0.484 0.000 2.587 186 A HA 0.981 5.298 4.320 -0.004 0.000 0.293 186 A C -1.716 176.014 177.584 0.243 0.000 1.087 186 A CA -0.425 51.749 52.037 0.228 0.000 0.692 186 A CB 1.321 20.463 19.000 0.236 0.000 1.291 186 A HN 1.902 nan 8.150 nan 0.000 0.407 187 A N 0.377 123.159 122.820 -0.064 0.000 2.520 187 A HA 0.865 5.182 4.320 -0.004 0.000 0.298 187 A C -1.519 175.901 177.584 -0.274 0.000 1.051 187 A CA -0.369 51.676 52.037 0.012 0.000 0.690 187 A CB 0.785 19.813 19.000 0.047 0.000 1.281 187 A HN 1.030 nan 8.150 nan 0.000 0.402 188 F N 0.383 120.461 119.950 0.212 0.000 2.588 188 F HA 0.797 5.321 4.527 -0.004 0.000 0.314 188 F C -0.368 175.532 175.800 0.167 0.000 1.069 188 F CA -0.759 57.322 58.000 0.134 0.000 0.931 188 F CB 2.466 41.579 39.000 0.189 0.000 1.260 188 F HN 0.577 nan 8.300 nan 0.000 0.465 189 L N 2.500 123.808 121.223 0.141 0.000 2.505 189 L HA 0.641 4.978 4.340 -0.004 0.000 0.266 189 L C -2.058 174.824 176.870 0.020 0.000 0.954 189 L CA -0.355 54.625 54.840 0.234 0.000 0.852 189 L CB 1.548 43.746 42.059 0.231 0.000 1.282 189 L HN 0.543 nan 8.230 nan 0.000 0.403 190 F N 2.307 122.476 119.950 0.365 0.000 2.518 190 F HA 0.356 4.881 4.527 -0.004 0.000 0.323 190 F C 0.145 176.032 175.800 0.146 0.000 1.129 190 F CA -0.762 57.352 58.000 0.190 0.000 0.920 190 F CB 1.684 40.725 39.000 0.069 0.000 1.160 190 F HN 0.439 nan 8.300 nan 0.000 0.440 191 D N 1.720 122.293 120.400 0.289 0.000 2.400 191 D HA 0.004 4.641 4.640 -0.004 0.000 0.238 191 D C 1.206 177.596 176.300 0.151 0.000 1.157 191 D CA 0.223 54.330 54.000 0.179 0.000 0.889 191 D CB 0.983 41.883 40.800 0.166 0.000 1.199 191 D HN 0.498 nan 8.370 nan 0.000 0.436 192 Q N 1.617 121.470 119.800 0.088 0.000 2.173 192 Q HA -0.216 4.121 4.340 -0.004 0.000 0.208 192 Q C 0.761 176.790 176.000 0.047 0.000 0.989 192 Q CA 1.480 57.327 55.803 0.073 0.000 0.872 192 Q CB -0.281 28.475 28.738 0.030 0.000 0.909 192 Q HN 0.596 nan 8.270 nan 0.000 0.420 193 N N 0.108 118.844 118.700 0.060 0.000 2.362 193 N HA 0.017 4.754 4.740 -0.004 0.000 0.204 193 N C -0.536 175.020 175.510 0.077 0.000 1.166 193 N CA -0.275 52.809 53.050 0.057 0.000 0.831 193 N CB 0.385 38.906 38.487 0.056 0.000 1.008 193 N HN 0.001 nan 8.380 nan 0.000 0.472 194 T N 2.860 117.464 114.554 0.084 0.000 2.905 194 T HA 0.033 4.380 4.350 -0.004 0.000 0.299 194 T C -2.194 172.547 174.700 0.069 0.000 1.024 194 T CA -0.649 61.507 62.100 0.093 0.000 1.151 194 T CB 0.553 69.421 68.868 -0.000 0.000 0.987 194 T HN 0.058 nan 8.240 nan 0.000 0.535 195 P HA 0.141 nan 4.420 nan 0.000 0.269 195 P C 0.733 178.070 177.300 0.061 0.000 1.209 195 P CA -0.433 62.718 63.100 0.085 0.000 0.776 195 P CB 0.648 32.415 31.700 0.111 0.000 0.876 196 K N 2.571 122.995 120.400 0.040 0.000 2.063 196 K HA -0.117 4.200 4.320 -0.004 0.000 0.208 196 K C 1.746 178.370 176.600 0.041 0.000 1.048 196 K CA 2.207 58.508 56.287 0.025 0.000 0.928 196 K CB -1.103 31.407 32.500 0.018 0.000 0.713 196 K HN 0.609 nan 8.250 nan 0.000 0.442 197 G N -0.697 108.139 108.800 0.060 0.000 3.088 197 G HA2 0.269 4.227 3.960 -0.004 0.000 0.212 197 G HA3 0.269 4.227 3.960 -0.004 0.000 0.212 197 G C 0.040 175.006 174.900 0.110 0.000 1.173 197 G CA 0.165 45.308 45.100 0.072 0.000 0.779 197 G HN 0.493 nan 8.290 nan 0.000 0.540 198 A N 0.464 123.371 122.820 0.145 0.000 2.483 198 A HA 0.357 4.675 4.320 -0.004 0.000 0.238 198 A C 0.019 177.765 177.584 0.271 0.000 1.070 198 A CA -0.125 52.062 52.037 0.251 0.000 0.770 198 A CB 0.369 19.559 19.000 0.317 0.000 1.008 198 A HN 0.196 nan 8.150 nan 0.000 0.497 199 D N 1.720 122.310 120.400 0.317 0.000 2.316 199 D HA 0.242 4.879 4.640 -0.004 0.000 0.245 199 D C 0.912 177.455 176.300 0.405 0.000 1.171 199 D CA -0.567 53.571 54.000 0.230 0.000 0.856 199 D CB 0.123 40.978 40.800 0.092 0.000 1.090 199 D HN 0.401 nan 8.370 nan 0.000 0.476 200 F N 2.234 122.405 119.950 0.369 0.000 2.307 200 F HA -0.117 4.408 4.527 -0.005 0.000 0.301 200 F C 1.832 177.979 175.800 0.578 0.000 1.076 200 F CA 0.187 58.506 58.000 0.530 0.000 1.383 200 F CB -1.021 38.107 39.000 0.213 0.000 1.055 200 F HN 0.304 nan 8.300 nan 0.000 0.526 201 c N 0.882 119.342 118.600 -0.233 0.000 2.419 201 c HA -0.140 4.428 4.570 -0.004 0.000 0.283 201 c C 2.371 176.522 174.090 0.101 0.000 1.373 201 c CA 0.939 57.231 56.329 -0.061 0.000 1.781 201 c CB -1.725 40.629 42.510 -0.260 0.000 1.886 201 c HN 0.598 nan 8.230 nan 0.000 0.520 202 Q N -0.907 118.953 119.800 0.100 0.000 2.415 202 Q HA 0.110 4.447 4.340 -0.004 0.000 0.206 202 Q C 0.332 176.036 176.000 -0.493 0.000 0.946 202 Q CA 0.592 56.275 55.803 -0.201 0.000 0.951 202 Q CB 0.051 28.589 28.738 -0.334 0.000 1.026 202 Q HN 0.702 nan 8.270 nan 0.000 0.510 203 F N -0.078 119.929 119.950 0.096 0.000 2.805 203 F HA 0.282 4.806 4.527 -0.004 0.000 0.317 203 F C 0.165 175.951 175.800 -0.023 0.000 1.146 203 F CA -0.647 57.327 58.000 -0.043 0.000 1.265 203 F CB 0.552 39.303 39.000 -0.415 0.000 0.992 203 F HN -0.204 nan 8.300 nan 0.000 0.511 204 R N 1.171 121.693 120.500 0.037 0.000 2.438 204 R HA 0.536 4.874 4.340 -0.004 0.000 0.287 204 R C -0.116 176.106 176.300 -0.131 0.000 1.077 204 R CA -0.243 55.734 56.100 -0.205 0.000 1.034 204 R CB 1.200 31.361 30.300 -0.231 0.000 0.993 204 R HN 0.151 nan 8.270 nan 0.000 0.459 205 V N -1.738 118.095 119.914 -0.136 0.000 3.156 205 V HA 0.612 4.729 4.120 -0.004 0.000 0.310 205 V C -0.016 176.046 176.094 -0.053 0.000 1.234 205 V CA -1.046 61.215 62.300 -0.064 0.000 1.065 205 V CB 1.850 33.661 31.823 -0.019 0.000 1.088 205 V HN 0.868 nan 8.190 nan 0.000 0.451 206 T N -1.637 112.897 114.554 -0.034 0.000 2.918 206 T HA 0.510 4.858 4.350 -0.004 0.000 0.283 206 T C 0.985 175.643 174.700 -0.069 0.000 1.001 206 T CA 0.129 62.217 62.100 -0.020 0.000 1.041 206 T CB 1.421 70.278 68.868 -0.018 0.000 1.028 206 T HN 0.809 nan 8.240 nan 0.000 0.511 207 V N 1.376 121.229 119.914 -0.103 0.000 2.407 207 V HA -0.131 3.986 4.120 -0.004 0.000 0.248 207 V C 2.549 178.505 176.094 -0.230 0.000 1.055 207 V CA 2.324 64.477 62.300 -0.245 0.000 1.049 207 V CB -1.099 30.465 31.823 -0.431 0.000 0.662 207 V HN 1.098 nan 8.190 nan 0.000 0.455 208 D N 0.175 120.482 120.400 -0.155 0.000 2.123 208 D HA -0.271 4.366 4.640 -0.004 0.000 0.196 208 D C 2.174 178.394 176.300 -0.133 0.000 0.992 208 D CA 1.816 55.735 54.000 -0.134 0.000 0.833 208 D CB -0.126 40.624 40.800 -0.084 0.000 0.954 208 D HN 0.601 nan 8.370 nan 0.000 0.455 209 E N -0.273 119.861 120.200 -0.110 0.000 2.058 209 E HA -0.196 4.152 4.350 -0.004 0.000 0.194 209 E C 2.277 178.790 176.600 -0.146 0.000 0.997 209 E CA 1.155 57.496 56.400 -0.098 0.000 0.801 209 E CB -0.222 29.441 29.700 -0.062 0.000 0.746 209 E HN 0.439 nan 8.360 nan 0.000 0.450 210 I N 1.039 121.484 120.570 -0.207 0.000 2.226 210 I HA -0.271 3.896 4.170 -0.004 0.000 0.245 210 I C 2.404 178.267 176.117 -0.422 0.000 1.100 210 I CA 1.442 62.522 61.300 -0.367 0.000 1.374 210 I CB -0.293 37.416 38.000 -0.486 0.000 1.057 210 I HN 0.198 nan 8.210 nan 0.000 0.413 211 E N 0.681 120.671 120.200 -0.350 0.000 2.051 211 E HA -0.219 4.129 4.350 -0.004 0.000 0.192 211 E C 2.136 178.623 176.600 -0.188 0.000 0.991 211 E CA 0.960 57.188 56.400 -0.287 0.000 0.799 211 E CB -0.023 29.536 29.700 -0.235 0.000 0.748 211 E HN 0.322 nan 8.360 nan 0.000 0.449 212 K N 0.690 121.002 120.400 -0.146 0.000 2.147 212 K HA -0.095 4.222 4.320 -0.004 0.000 0.205 212 K C 2.034 178.587 176.600 -0.079 0.000 1.049 212 K CA 0.951 57.182 56.287 -0.093 0.000 0.936 212 K CB -0.147 32.309 32.500 -0.074 0.000 0.722 212 K HN 0.108 nan 8.250 nan 0.000 0.446 213 R N 0.064 120.502 120.500 -0.103 0.000 2.161 213 R HA -0.021 4.317 4.340 -0.004 0.000 0.213 213 R C 2.083 178.351 176.300 -0.053 0.000 1.055 213 R CA 1.477 57.536 56.100 -0.067 0.000 0.996 213 R CB -0.003 30.259 30.300 -0.062 0.000 0.901 213 R HN 0.310 nan 8.270 nan 0.000 0.456 214 T N -4.289 110.199 114.554 -0.111 0.000 3.015 214 T HA 0.204 4.552 4.350 -0.004 0.000 0.250 214 T C 1.463 176.168 174.700 0.009 0.000 1.057 214 T CA 0.492 62.564 62.100 -0.046 0.000 1.066 214 T CB 0.877 69.638 68.868 -0.177 0.000 0.959 214 T HN 0.298 nan 8.240 nan 0.000 0.488 215 G N 1.439 110.219 108.800 -0.033 0.000 2.143 215 G HA2 -0.190 3.767 3.960 -0.004 0.000 0.249 215 G HA3 -0.190 3.767 3.960 -0.004 0.000 0.249 215 G C -0.109 174.787 174.900 -0.007 0.000 0.981 215 G CA 0.341 45.438 45.100 -0.005 0.000 0.665 215 G HN 0.638 nan 8.290 nan 0.000 0.528 216 L N -0.193 120.994 121.223 -0.060 0.000 2.358 216 L HA 0.738 5.075 4.340 -0.004 0.000 0.268 216 L C 0.641 177.428 176.870 -0.138 0.000 1.032 216 L CA -1.262 53.537 54.840 -0.069 0.000 0.805 216 L CB 1.582 43.584 42.059 -0.094 0.000 1.253 216 L HN 0.002 nan 8.230 nan 0.000 0.452 217 I N 2.220 122.711 120.570 -0.131 0.000 2.382 217 I HA 0.354 4.521 4.170 -0.004 0.000 0.285 217 I C -0.264 175.728 176.117 -0.209 0.000 1.007 217 I CA -0.294 60.913 61.300 -0.155 0.000 1.142 217 I CB 1.534 39.479 38.000 -0.092 0.000 1.289 217 I HN 0.375 nan 8.210 nan 0.000 0.453 218 I N 5.599 125.992 120.570 -0.295 0.000 2.612 218 I HA 0.155 4.322 4.170 -0.004 0.000 0.295 218 I C -0.356 175.651 176.117 -0.184 0.000 1.011 218 I CA -0.234 60.843 61.300 -0.373 0.000 1.326 218 I CB 0.545 38.174 38.000 -0.618 0.000 1.427 218 I HN 0.623 nan 8.210 nan 0.000 0.537 219 W N 3.842 125.059 121.300 -0.138 0.000 5.563 219 W HA -0.231 4.427 4.660 -0.005 0.000 0.396 219 W C 1.083 177.514 176.519 -0.146 0.000 1.519 219 W CA 0.388 57.647 57.345 -0.144 0.000 0.953 219 W CB -2.161 27.189 29.460 -0.183 0.000 2.691 219 W HN 0.682 nan 8.180 nan 0.000 1.444 220 A N -0.318 122.531 122.820 0.048 0.000 2.168 220 A HA 0.298 4.616 4.320 -0.004 0.000 0.215 220 A C 2.140 179.722 177.584 -0.004 0.000 1.152 220 A CA 1.543 53.579 52.037 -0.002 0.000 0.716 220 A CB -0.352 18.628 19.000 -0.034 0.000 0.794 220 A HN 0.549 nan 8.150 nan 0.000 0.465 221 G N -0.801 107.995 108.800 -0.007 0.000 3.042 221 G HA2 0.343 4.300 3.960 -0.004 0.000 0.212 221 G HA3 0.343 4.300 3.960 -0.004 0.000 0.212 221 G C 0.502 175.371 174.900 -0.052 0.000 1.166 221 G CA -0.317 44.766 45.100 -0.029 0.000 0.767 221 G HN 0.390 nan 8.290 nan 0.000 0.546 222 L N 1.015 122.206 121.223 -0.054 0.000 2.452 222 L HA 0.245 4.583 4.340 -0.004 0.000 0.267 222 L C -1.843 174.991 176.870 -0.060 0.000 1.188 222 L CA -1.769 53.019 54.840 -0.087 0.000 0.821 222 L CB 0.707 42.708 42.059 -0.097 0.000 1.102 222 L HN -0.077 nan 8.230 nan 0.000 0.470 223 P HA -0.027 nan 4.420 nan 0.000 0.267 223 P C -0.196 177.080 177.300 -0.041 0.000 1.201 223 P CA -0.110 62.960 63.100 -0.050 0.000 0.775 223 P CB 0.494 32.161 31.700 -0.054 0.000 0.854 224 D N 1.167 121.548 120.400 -0.032 0.000 2.123 224 D HA -0.192 4.445 4.640 -0.004 0.000 0.196 224 D C 1.463 177.746 176.300 -0.027 0.000 0.992 224 D CA 1.505 55.489 54.000 -0.027 0.000 0.833 224 D CB -0.507 40.280 40.800 -0.022 0.000 0.954 224 D HN 0.580 nan 8.370 nan 0.000 0.455 225 D N 0.744 121.127 120.400 -0.028 0.000 2.144 225 D HA -0.119 4.518 4.640 -0.004 0.000 0.199 225 D C 2.071 178.353 176.300 -0.030 0.000 0.984 225 D CA 0.724 54.709 54.000 -0.026 0.000 0.834 225 D CB -0.445 40.340 40.800 -0.024 0.000 0.955 225 D HN 0.127 nan 8.370 nan 0.000 0.465 226 V N 1.136 121.024 119.914 -0.043 0.000 2.307 226 V HA -0.252 3.866 4.120 -0.004 0.000 0.245 226 V C 2.842 178.909 176.094 -0.045 0.000 1.045 226 V CA 1.750 64.016 62.300 -0.056 0.000 1.024 226 V CB -0.705 31.063 31.823 -0.092 0.000 0.651 226 V HN 0.195 nan 8.190 nan 0.000 0.449 227 Q N -0.026 119.754 119.800 -0.033 0.000 2.061 227 Q HA -0.214 4.123 4.340 -0.004 0.000 0.204 227 Q C 2.459 178.449 176.000 -0.017 0.000 0.984 227 Q CA 1.915 57.711 55.803 -0.011 0.000 0.846 227 Q CB -0.450 28.281 28.738 -0.012 0.000 0.902 227 Q HN 0.669 nan 8.270 nan 0.000 0.421 228 A N 1.209 124.017 122.820 -0.020 0.000 1.902 228 A HA -0.220 4.098 4.320 -0.004 0.000 0.217 228 A C 2.313 179.891 177.584 -0.010 0.000 1.181 228 A CA 1.999 54.025 52.037 -0.018 0.000 0.623 228 A CB -0.688 18.302 19.000 -0.017 0.000 0.818 228 A HN 0.481 nan 8.150 nan 0.000 0.443 229 S N -0.150 115.546 115.700 -0.006 0.000 2.357 229 S HA -0.006 4.461 4.470 -0.004 0.000 0.221 229 S C 1.862 176.478 174.600 0.027 0.000 1.031 229 S CA 1.367 59.572 58.200 0.009 0.000 0.982 229 S CB -0.647 62.557 63.200 0.007 0.000 0.853 229 S HN 0.420 nan 8.310 nan 0.000 0.458 230 L N 0.693 121.925 121.223 0.014 0.000 2.270 230 L HA 0.155 4.492 4.340 -0.004 0.000 0.210 230 L C 2.506 179.387 176.870 0.019 0.000 1.104 230 L CA 0.868 55.726 54.840 0.031 0.000 0.804 230 L CB -0.377 41.631 42.059 -0.085 0.000 0.937 230 L HN 0.288 nan 8.230 nan 0.000 0.450 231 K N -0.353 120.041 120.400 -0.009 0.000 2.365 231 K HA -0.009 4.308 4.320 -0.004 0.000 0.199 231 K C 1.628 178.218 176.600 -0.018 0.000 1.045 231 K CA 0.632 56.895 56.287 -0.040 0.000 0.962 231 K CB 0.094 32.546 32.500 -0.081 0.000 0.759 231 K HN 0.084 nan 8.250 nan 0.000 0.469 232 S N 0.614 116.319 115.700 0.009 0.000 2.577 232 S HA 0.061 4.528 4.470 -0.004 0.000 0.219 232 S C -0.035 174.590 174.600 0.040 0.000 0.962 232 S CA -0.101 58.104 58.200 0.010 0.000 0.921 232 S CB 0.191 63.390 63.200 -0.002 0.000 0.789 232 S HN 0.055 nan 8.310 nan 0.000 0.497 233 K N 2.915 123.372 120.400 0.094 0.000 2.394 233 K HA 0.451 4.769 4.320 -0.004 0.000 0.260 233 K C -3.212 173.495 176.600 0.178 0.000 0.967 233 K CA -2.398 53.961 56.287 0.120 0.000 0.855 233 K CB 0.860 33.450 32.500 0.150 0.000 1.101 233 K HN -0.170 nan 8.250 nan 0.000 0.433 234 P HA 0.096 nan 4.420 nan 0.000 0.266 234 P C -0.169 177.116 177.300 -0.024 0.000 1.195 234 P CA -0.100 63.030 63.100 0.049 0.000 0.768 234 P CB 0.859 32.543 31.700 -0.027 0.000 0.838 235 G N 0.633 109.343 108.800 -0.150 0.000 2.547 235 G HA2 0.391 4.348 3.960 -0.004 0.000 0.291 235 G HA3 0.391 4.348 3.960 -0.004 0.000 0.291 235 G C 0.724 175.415 174.900 -0.348 0.000 1.211 235 G CA -0.495 44.234 45.100 -0.619 0.000 0.950 235 G HN 0.424 nan 8.290 nan 0.000 0.504 236 V N -1.159 118.529 119.914 -0.376 0.000 3.578 236 V HA 0.193 4.311 4.120 -0.004 0.000 0.290 236 V C 2.110 178.055 176.094 -0.248 0.000 1.376 236 V CA 0.371 62.505 62.300 -0.275 0.000 1.083 236 V CB -0.192 31.450 31.823 -0.301 0.000 0.911 236 V HN 0.455 nan 8.190 nan 0.000 0.433 237 L N 1.741 122.870 121.223 -0.157 0.000 2.081 237 L HA 0.040 4.378 4.340 -0.004 0.000 0.212 237 L C -0.205 176.713 176.870 0.080 0.000 1.080 237 L CA 2.514 57.360 54.840 0.011 0.000 0.754 237 L CB -1.474 40.683 42.059 0.164 0.000 0.893 237 L HN 0.296 nan 8.230 nan 0.000 0.433 238 P HA -0.144 nan 4.420 nan 0.000 0.219 238 P C 1.283 178.663 177.300 0.133 0.000 1.146 238 P CA 1.027 64.268 63.100 0.235 0.000 0.808 238 P CB 0.096 31.932 31.700 0.227 0.000 0.779 239 E N -0.715 119.500 120.200 0.025 0.000 2.204 239 E HA -0.089 4.258 4.350 -0.004 0.000 0.195 239 E C 1.598 178.211 176.600 0.021 0.000 0.990 239 E CA 0.797 57.196 56.400 -0.001 0.000 0.821 239 E CB -0.847 28.818 29.700 -0.059 0.000 0.750 239 E HN 0.244 nan 8.360 nan 0.000 0.477 240 L N -0.558 120.687 121.223 0.036 0.000 2.599 240 L HA 0.106 4.443 4.340 -0.004 0.000 0.230 240 L C 1.300 178.231 176.870 0.101 0.000 1.141 240 L CA 0.304 55.180 54.840 0.061 0.000 0.877 240 L CB -0.028 42.074 42.059 0.071 0.000 1.009 240 L HN 0.172 nan 8.230 nan 0.000 0.447 241 M N -1.076 118.615 119.600 0.150 0.000 2.404 241 M HA 0.286 4.763 4.480 -0.004 0.000 0.271 241 M C 1.164 177.604 176.300 0.233 0.000 1.128 241 M CA 0.312 55.744 55.300 0.220 0.000 0.982 241 M CB 0.923 33.726 32.600 0.338 0.000 1.445 241 M HN 0.232 nan 8.290 nan 0.000 0.495 242 G N 0.239 109.115 108.800 0.126 0.000 2.176 242 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.232 242 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.232 242 G C 0.046 174.951 174.900 0.009 0.000 0.986 242 G CA -0.436 44.706 45.100 0.070 0.000 0.643 242 G HN 0.483 nan 8.290 nan 0.000 0.522 243 c N 1.313 119.920 118.600 0.012 0.000 2.534 243 c HA 0.661 5.228 4.570 -0.004 0.000 0.385 243 c C 0.745 174.822 174.090 -0.023 0.000 1.264 243 c CA -0.453 55.852 56.329 -0.039 0.000 2.342 243 c CB 0.961 43.466 42.510 -0.008 0.000 2.564 243 c HN 0.462 nan 8.230 nan 0.000 0.603 244 K N 2.180 122.557 120.400 -0.037 0.000 2.207 244 K HA 0.422 4.740 4.320 -0.004 0.000 0.255 244 K C -0.249 176.330 176.600 -0.034 0.000 0.941 244 K CA -0.278 55.991 56.287 -0.030 0.000 0.825 244 K CB 1.052 33.536 32.500 -0.028 0.000 1.119 244 K HN 0.798 nan 8.250 nan 0.000 0.430 245 N N 0.000 118.680 118.700 -0.033 0.000 1.763 245 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 245 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 245 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667