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 1cq3_1_B DATA FIRST_RESID 1 DATA SEQUENCE SFSSSSScTE EENKHHMGID VIIKVTKQDQ TPTNDKIcQS VTEVTESEDE DATA SEQUENCE SEEVVKGDPT TYYTVVGGGL TMDFGFTKcP KISSISEYSD GNTVNARLSS DATA SEQUENCE VSPGQGKDSP AITREEALSM IKDcEMSINI KcSEEEKDSN IKTHPVLGSN DATA SEQUENCE ISHKKVSYED IIGSTIVDTK cVKNLEISVR IGDMcKESSE LEVKDGFKYV DATA SEQUENCE DGSASEDAAD DTSLINSAKL IAcV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.693 174.600 0.155 0.000 1.055 1 S CA 0.000 58.252 58.200 0.087 0.000 1.107 1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 2 F N 2.064 122.013 119.950 -0.002 0.000 2.880 2 F HA 0.536 5.066 4.527 0.004 0.000 0.346 2 F C 0.306 176.114 175.800 0.012 0.000 1.054 2 F CA 0.628 58.631 58.000 0.005 0.000 1.151 2 F CB 0.154 39.156 39.000 0.003 0.000 1.066 2 F HN 0.201 nan 8.300 nan 0.000 0.566 3 S N 0.889 116.253 115.700 -0.561 0.000 2.585 3 S HA 0.177 4.651 4.470 0.005 0.000 0.273 3 S C 1.499 175.902 174.600 -0.328 0.000 1.339 3 S CA 0.079 57.917 58.200 -0.602 0.000 1.028 3 S CB 1.195 64.210 63.200 -0.308 0.000 0.906 3 S HN 0.525 nan 8.310 nan 0.000 0.528 4 S N 2.125 117.677 115.700 -0.247 0.000 2.382 4 S HA -0.179 4.294 4.470 0.005 0.000 0.228 4 S C 1.937 176.472 174.600 -0.109 0.000 1.027 4 S CA 1.348 59.506 58.200 -0.069 0.000 0.991 4 S CB -1.513 61.710 63.200 0.039 0.000 0.823 4 S HN 1.206 nan 8.310 nan 0.000 0.469 5 S N 0.818 116.451 115.700 -0.113 0.000 2.469 5 S HA 0.056 4.529 4.470 0.005 0.000 0.238 5 S C 1.729 176.266 174.600 -0.104 0.000 0.998 5 S CA 1.022 59.162 58.200 -0.100 0.000 0.957 5 S CB -0.552 62.597 63.200 -0.084 0.000 0.764 5 S HN 0.524 nan 8.310 nan 0.000 0.514 6 S N 0.028 115.660 115.700 -0.112 0.000 2.505 6 S HA 0.427 4.900 4.470 0.005 0.000 0.216 6 S C 0.385 174.932 174.600 -0.088 0.000 1.018 6 S CA 0.012 58.159 58.200 -0.088 0.000 0.911 6 S CB 0.505 63.664 63.200 -0.069 0.000 0.818 6 S HN 0.546 nan 8.310 nan 0.000 0.497 7 S N -0.365 115.267 115.700 -0.113 0.000 2.565 7 S HA 0.359 4.832 4.470 0.005 0.000 0.274 7 S C -1.145 173.363 174.600 -0.153 0.000 1.144 7 S CA -0.693 57.446 58.200 -0.103 0.000 0.849 7 S CB 0.617 63.794 63.200 -0.038 0.000 1.103 7 S HN 0.249 nan 8.310 nan 0.000 0.455 8 c N 2.765 121.267 118.600 -0.164 0.000 2.637 8 c HA 0.558 5.132 4.570 0.005 0.000 0.418 8 c C 1.402 175.550 174.090 0.096 0.000 1.319 8 c CA -0.164 56.059 56.329 -0.176 0.000 1.949 8 c CB -0.020 42.425 42.510 -0.109 0.000 2.639 8 c HN 0.851 nan 8.230 nan 0.000 0.594 9 T N 1.159 115.938 114.554 0.375 0.000 2.898 9 T HA 0.073 4.426 4.350 0.005 0.000 0.301 9 T C 0.737 175.492 174.700 0.091 0.000 1.049 9 T CA 0.261 62.475 62.100 0.190 0.000 1.095 9 T CB 0.494 69.433 68.868 0.118 0.000 0.976 9 T HN 0.818 nan 8.240 nan 0.000 0.539 10 E N 1.176 121.409 120.200 0.056 0.000 2.501 10 E HA 0.205 4.559 4.350 0.005 0.000 0.201 10 E C 0.189 176.787 176.600 -0.003 0.000 1.016 10 E CA -0.074 56.339 56.400 0.022 0.000 0.920 10 E CB 0.337 30.052 29.700 0.024 0.000 1.023 10 E HN 0.672 nan 8.360 nan 0.000 0.474 11 E N 1.356 121.552 120.200 -0.007 0.000 2.415 11 E HA -0.047 4.307 4.350 0.005 0.000 0.263 11 E C -0.359 176.197 176.600 -0.073 0.000 0.995 11 E CA 0.105 56.488 56.400 -0.029 0.000 0.915 11 E CB 0.519 30.204 29.700 -0.025 0.000 0.951 11 E HN 0.132 nan 8.360 nan 0.000 0.449 12 E N 2.990 123.155 120.200 -0.058 0.000 2.354 12 E HA -0.037 4.316 4.350 0.005 0.000 0.269 12 E C 0.052 176.601 176.600 -0.086 0.000 1.036 12 E CA 0.031 56.389 56.400 -0.069 0.000 0.876 12 E CB 0.510 30.191 29.700 -0.032 0.000 1.009 12 E HN 0.651 nan 8.360 nan 0.000 0.416 13 N N 1.748 120.380 118.700 -0.112 0.000 2.782 13 N HA -0.145 4.598 4.740 0.005 0.000 0.251 13 N C -1.537 173.891 175.510 -0.137 0.000 1.101 13 N CA 0.879 53.897 53.050 -0.053 0.000 0.764 13 N CB -0.223 38.270 38.487 0.009 0.000 1.122 13 N HN 0.248 nan 8.380 nan 0.000 0.561 14 K N 0.848 121.033 120.400 -0.358 0.000 2.270 14 K HA 0.443 4.766 4.320 0.005 0.000 0.255 14 K C -0.828 175.395 176.600 -0.628 0.000 0.936 14 K CA -0.325 55.765 56.287 -0.328 0.000 0.809 14 K CB 1.206 33.572 32.500 -0.222 0.000 1.131 14 K HN 0.271 nan 8.250 nan 0.000 0.427 15 H N 1.702 120.688 119.070 -0.140 0.000 2.782 15 H HA 0.206 4.764 4.556 0.002 0.000 0.347 15 H C -0.394 174.833 175.328 -0.168 0.000 1.038 15 H CA -0.564 55.418 56.048 -0.110 0.000 1.255 15 H CB 1.457 31.192 29.762 -0.045 0.000 1.623 15 H HN 0.475 nan 8.280 nan 0.000 0.525 16 H N 3.842 122.955 119.070 0.071 0.000 3.045 16 H HA 0.075 4.634 4.556 0.004 0.000 0.254 16 H C 0.406 175.751 175.328 0.029 0.000 1.747 16 H CA -0.245 55.819 56.048 0.026 0.000 1.444 16 H CB 0.084 29.845 29.762 -0.002 0.000 1.778 16 H HN 0.320 nan 8.280 nan 0.000 0.544 17 M N 1.574 121.226 119.600 0.087 0.000 2.228 17 M HA 0.228 4.711 4.480 0.005 0.000 0.351 17 M C 1.071 177.385 176.300 0.023 0.000 1.233 17 M CA -0.081 55.245 55.300 0.044 0.000 1.129 17 M CB 1.026 33.634 32.600 0.013 0.000 1.604 17 M HN 0.528 nan 8.290 nan 0.000 0.457 18 G N 2.616 111.418 108.800 0.003 0.000 2.694 18 G HA2 0.792 4.755 3.960 0.005 0.000 0.290 18 G HA3 0.792 4.755 3.960 0.005 0.000 0.290 18 G C -1.759 173.121 174.900 -0.034 0.000 1.386 18 G CA -0.614 44.474 45.100 -0.020 0.000 0.872 18 G HN 0.697 nan 8.290 nan 0.000 0.475 19 I N -0.114 120.425 120.570 -0.051 0.000 2.646 19 I HA 0.592 4.766 4.170 0.005 0.000 0.299 19 I C -1.650 174.443 176.117 -0.039 0.000 1.036 19 I CA -0.955 60.324 61.300 -0.036 0.000 1.074 19 I CB 2.366 40.355 38.000 -0.019 0.000 1.258 19 I HN 0.389 nan 8.210 nan 0.000 0.430 20 D N 6.157 126.560 120.400 0.006 0.000 2.736 20 D HA 0.344 4.987 4.640 0.005 0.000 0.243 20 D C -1.681 174.732 176.300 0.188 0.000 1.304 20 D CA -0.152 53.892 54.000 0.073 0.000 0.934 20 D CB 2.385 43.246 40.800 0.103 0.000 1.382 20 D HN 0.210 nan 8.370 nan 0.000 0.571 21 V N 5.135 125.134 119.914 0.142 0.000 2.448 21 V HA 0.516 4.639 4.120 0.005 0.000 0.295 21 V C 0.390 176.524 176.094 0.067 0.000 1.025 21 V CA -0.642 61.753 62.300 0.159 0.000 0.859 21 V CB 1.744 33.673 31.823 0.177 0.000 0.988 21 V HN 0.460 nan 8.190 nan 0.000 0.431 22 I N 5.715 126.293 120.570 0.013 0.000 2.406 22 I HA 0.500 4.673 4.170 0.005 0.000 0.290 22 I C -0.925 175.164 176.117 -0.047 0.000 0.999 22 I CA -0.481 60.759 61.300 -0.099 0.000 1.124 22 I CB 1.776 39.578 38.000 -0.331 0.000 1.289 22 I HN 0.351 nan 8.210 nan 0.000 0.441 23 I N 6.255 126.813 120.570 -0.019 0.000 2.465 23 I HA 0.397 4.570 4.170 0.005 0.000 0.291 23 I C -0.348 175.736 176.117 -0.054 0.000 1.014 23 I CA -0.732 60.565 61.300 -0.006 0.000 1.093 23 I CB 1.781 39.844 38.000 0.104 0.000 1.267 23 I HN 0.550 nan 8.210 nan 0.000 0.431 24 K N 5.798 126.157 120.400 -0.068 0.000 2.579 24 K HA 0.620 4.943 4.320 0.005 0.000 0.250 24 K C -1.898 174.674 176.600 -0.048 0.000 0.952 24 K CA -0.374 55.867 56.287 -0.078 0.000 0.857 24 K CB 1.768 34.224 32.500 -0.072 0.000 1.123 24 K HN 0.406 nan 8.250 nan 0.000 0.433 25 V N 3.393 123.278 119.914 -0.047 0.000 2.417 25 V HA 0.324 4.448 4.120 0.005 0.000 0.291 25 V C -0.322 175.764 176.094 -0.013 0.000 1.024 25 V CA -0.672 61.619 62.300 -0.014 0.000 0.861 25 V CB 1.768 33.583 31.823 -0.013 0.000 0.985 25 V HN 0.779 nan 8.190 nan 0.000 0.436 26 T N 5.685 120.247 114.554 0.014 0.000 2.743 26 T HA 0.360 4.714 4.350 0.005 0.000 0.292 26 T C 0.060 174.774 174.700 0.023 0.000 0.972 26 T CA -0.532 61.574 62.100 0.011 0.000 0.967 26 T CB 0.555 69.433 68.868 0.016 0.000 0.926 26 T HN 0.538 nan 8.240 nan 0.000 0.459 27 K N 2.472 122.879 120.400 0.013 0.000 2.138 27 K HA 0.235 4.558 4.320 0.005 0.000 0.251 27 K C 0.672 177.284 176.600 0.020 0.000 1.015 27 K CA -0.864 55.433 56.287 0.017 0.000 0.917 27 K CB 0.518 33.023 32.500 0.009 0.000 1.021 27 K HN 0.463 nan 8.250 nan 0.000 0.485 28 Q N 1.741 121.554 119.800 0.023 0.000 2.392 28 Q HA -0.067 4.276 4.340 0.005 0.000 0.262 28 Q C 0.602 176.610 176.000 0.013 0.000 1.003 28 Q CA 0.403 56.218 55.803 0.020 0.000 0.888 28 Q CB 0.643 29.395 28.738 0.023 0.000 1.260 28 Q HN 0.628 nan 8.270 nan 0.000 0.435 29 D N 1.406 121.812 120.400 0.010 0.000 2.160 29 D HA -0.237 4.406 4.640 0.005 0.000 0.189 29 D C 1.178 177.483 176.300 0.007 0.000 1.003 29 D CA 1.771 55.775 54.000 0.007 0.000 0.846 29 D CB 0.299 41.102 40.800 0.005 0.000 0.949 29 D HN 0.430 nan 8.370 nan 0.000 0.446 30 Q N 0.847 120.652 119.800 0.007 0.000 2.329 30 Q HA 0.027 4.371 4.340 0.005 0.000 0.208 30 Q C -0.657 175.347 176.000 0.007 0.000 0.934 30 Q CA 0.055 55.862 55.803 0.007 0.000 0.951 30 Q CB -0.325 28.416 28.738 0.006 0.000 1.017 30 Q HN -0.035 nan 8.270 nan 0.000 0.490 31 T N 3.166 117.725 114.554 0.008 0.000 2.853 31 T HA 0.184 4.537 4.350 0.005 0.000 0.298 31 T C -2.344 172.360 174.700 0.007 0.000 0.978 31 T CA -0.918 61.187 62.100 0.008 0.000 1.152 31 T CB 0.608 69.482 68.868 0.009 0.000 0.914 31 T HN 0.230 nan 8.240 nan 0.000 0.539 32 P HA 0.059 nan 4.420 nan 0.000 0.264 32 P C 0.019 177.323 177.300 0.006 0.000 1.183 32 P CA -0.038 63.065 63.100 0.006 0.000 0.763 32 P CB 0.156 31.860 31.700 0.006 0.000 0.807 33 T N 3.614 118.172 114.554 0.007 0.000 2.934 33 T HA 0.093 4.446 4.350 0.005 0.000 0.306 33 T C 0.393 175.097 174.700 0.008 0.000 1.042 33 T CA 0.617 62.722 62.100 0.008 0.000 1.145 33 T CB -0.404 68.469 68.868 0.008 0.000 0.982 33 T HN 0.412 nan 8.240 nan 0.000 0.544 34 N N 2.179 120.884 118.700 0.008 0.000 2.812 34 N HA 0.086 4.830 4.740 0.005 0.000 0.262 34 N C -1.025 174.491 175.510 0.010 0.000 1.241 34 N CA -0.539 52.516 53.050 0.009 0.000 0.854 34 N CB 1.278 39.770 38.487 0.009 0.000 1.506 34 N HN 0.665 nan 8.380 nan 0.000 0.576 35 D N 1.407 121.815 120.400 0.014 0.000 2.462 35 D HA 0.095 4.738 4.640 0.005 0.000 0.221 35 D C -0.514 175.799 176.300 0.021 0.000 1.173 35 D CA 0.030 54.041 54.000 0.018 0.000 0.831 35 D CB 0.097 40.911 40.800 0.023 0.000 1.001 35 D HN 0.282 nan 8.370 nan 0.000 0.499 36 K N 1.294 121.704 120.400 0.017 0.000 2.220 36 K HA 0.282 4.606 4.320 0.005 0.000 0.283 36 K C 0.116 176.729 176.600 0.021 0.000 1.098 36 K CA -0.539 55.760 56.287 0.019 0.000 0.928 36 K CB 0.426 32.935 32.500 0.016 0.000 1.214 36 K HN 0.220 nan 8.250 nan 0.000 0.442 37 I N -2.059 118.526 120.570 0.025 0.000 3.078 37 I HA 0.230 4.403 4.170 0.005 0.000 0.318 37 I C 0.459 176.593 176.117 0.029 0.000 1.016 37 I CA -1.062 60.254 61.300 0.028 0.000 1.130 37 I CB 0.563 38.582 38.000 0.032 0.000 1.397 37 I HN 0.617 nan 8.210 nan 0.000 0.570 38 c N 0.971 119.591 118.600 0.034 0.000 4.235 38 c HA -0.155 4.418 4.570 0.005 0.000 0.301 38 c C 1.847 175.957 174.090 0.033 0.000 1.409 38 c CA 1.053 57.403 56.329 0.035 0.000 2.024 38 c CB -3.327 39.197 42.510 0.024 0.000 1.286 38 c HN 0.936 nan 8.230 nan 0.000 0.746 39 Q N 0.626 120.448 119.800 0.036 0.000 2.119 39 Q HA -0.051 4.293 4.340 0.005 0.000 0.201 39 Q C 1.099 177.122 176.000 0.038 0.000 0.972 39 Q CA 1.596 57.418 55.803 0.033 0.000 0.847 39 Q CB 0.127 28.884 28.738 0.031 0.000 0.903 39 Q HN 1.010 nan 8.270 nan 0.000 0.433 40 S N -1.759 113.971 115.700 0.051 0.000 2.580 40 S HA 0.478 4.951 4.470 0.005 0.000 0.281 40 S C -1.237 173.413 174.600 0.082 0.000 1.129 40 S CA -1.097 57.139 58.200 0.059 0.000 0.862 40 S CB 1.607 64.838 63.200 0.052 0.000 1.090 40 S HN -0.098 nan 8.310 nan 0.000 0.451 41 V N 2.084 122.053 119.914 0.091 0.000 2.483 41 V HA 0.710 4.833 4.120 0.005 0.000 0.297 41 V C -0.476 175.696 176.094 0.131 0.000 1.027 41 V CA -0.276 62.103 62.300 0.131 0.000 0.855 41 V CB 1.934 33.834 31.823 0.128 0.000 0.995 41 V HN 1.042 nan 8.190 nan 0.000 0.424 42 T N 4.536 119.180 114.554 0.150 0.000 2.809 42 T HA 0.413 4.766 4.350 0.005 0.000 0.284 42 T C -0.647 174.108 174.700 0.090 0.000 0.992 42 T CA -0.376 61.786 62.100 0.104 0.000 0.957 42 T CB 1.421 70.335 68.868 0.076 0.000 0.942 42 T HN 0.802 nan 8.240 nan 0.000 0.439 43 E N 3.085 123.295 120.200 0.016 0.000 2.171 43 E HA 0.634 4.987 4.350 0.005 0.000 0.271 43 E C -1.491 175.039 176.600 -0.117 0.000 0.916 43 E CA -0.710 55.585 56.400 -0.174 0.000 0.774 43 E CB 1.106 30.706 29.700 -0.168 0.000 1.128 43 E HN 0.330 nan 8.360 nan 0.000 0.403 44 V N 3.363 123.203 119.914 -0.124 0.000 2.668 44 V HA 0.344 4.467 4.120 0.005 0.000 0.304 44 V C -0.646 175.468 176.094 0.033 0.000 1.071 44 V CA -0.783 61.512 62.300 -0.008 0.000 0.894 44 V CB 2.191 34.043 31.823 0.048 0.000 1.008 44 V HN 0.751 nan 8.190 nan 0.000 0.425 45 T N 3.364 117.931 114.554 0.021 0.000 2.792 45 T HA 0.393 4.746 4.350 0.005 0.000 0.280 45 T C -0.281 174.456 174.700 0.062 0.000 0.990 45 T CA -0.532 61.584 62.100 0.027 0.000 0.960 45 T CB 1.325 70.184 68.868 -0.015 0.000 0.939 45 T HN 0.729 nan 8.240 nan 0.000 0.439 46 E N 1.381 121.638 120.200 0.096 0.000 2.452 46 E HA 0.173 4.526 4.350 0.005 0.000 0.261 46 E C 0.626 177.254 176.600 0.047 0.000 0.987 46 E CA 0.100 56.554 56.400 0.091 0.000 0.926 46 E CB 0.329 30.097 29.700 0.114 0.000 0.934 46 E HN 0.740 nan 8.360 nan 0.000 0.452 47 S N 0.946 116.669 115.700 0.038 0.000 2.765 47 S HA -0.239 4.234 4.470 0.005 0.000 0.266 47 S C 1.223 175.834 174.600 0.018 0.000 1.302 47 S CA 1.445 59.660 58.200 0.024 0.000 1.274 47 S CB -1.046 62.167 63.200 0.022 0.000 1.559 47 S HN 0.796 nan 8.310 nan 0.000 0.658 48 E N 0.370 120.581 120.200 0.018 0.000 2.152 48 E HA -0.019 4.335 4.350 0.005 0.000 0.192 48 E C -0.017 176.589 176.600 0.010 0.000 0.983 48 E CA 0.586 56.993 56.400 0.012 0.000 0.818 48 E CB -0.176 29.529 29.700 0.009 0.000 0.758 48 E HN 0.515 nan 8.360 nan 0.000 0.467 49 D N 2.229 122.636 120.400 0.011 0.000 2.389 49 D HA -0.028 4.615 4.640 0.005 0.000 0.247 49 D C 0.916 177.221 176.300 0.008 0.000 1.128 49 D CA 0.116 54.121 54.000 0.008 0.000 0.884 49 D CB 1.226 42.030 40.800 0.008 0.000 1.194 49 D HN 0.297 nan 8.370 nan 0.000 0.441 50 E N 0.436 120.640 120.200 0.006 0.000 2.219 50 E HA -0.153 4.200 4.350 0.005 0.000 0.198 50 E C 1.003 177.606 176.600 0.006 0.000 0.998 50 E CA 0.857 57.261 56.400 0.006 0.000 0.818 50 E CB -0.025 29.678 29.700 0.005 0.000 0.741 50 E HN 0.126 nan 8.360 nan 0.000 0.477 51 S N 0.215 115.919 115.700 0.005 0.000 2.517 51 S HA -0.013 4.460 4.470 0.005 0.000 0.214 51 S C 0.508 175.112 174.600 0.006 0.000 0.991 51 S CA -0.232 57.971 58.200 0.005 0.000 0.906 51 S CB 0.215 63.417 63.200 0.004 0.000 0.789 51 S HN 0.276 nan 8.310 nan 0.000 0.513 52 E N 2.130 122.335 120.200 0.008 0.000 2.167 52 E HA 0.251 4.604 4.350 0.005 0.000 0.284 52 E C -0.823 175.785 176.600 0.013 0.000 1.016 52 E CA -0.270 56.137 56.400 0.011 0.000 0.817 52 E CB 0.678 30.386 29.700 0.014 0.000 1.080 52 E HN 0.021 nan 8.360 nan 0.000 0.397 53 E N 3.620 123.828 120.200 0.013 0.000 2.165 53 E HA 0.239 4.592 4.350 0.005 0.000 0.266 53 E C -1.666 174.944 176.600 0.017 0.000 0.889 53 E CA -0.818 55.591 56.400 0.014 0.000 0.756 53 E CB 1.664 31.370 29.700 0.010 0.000 1.131 53 E HN 0.277 nan 8.360 nan 0.000 0.411 54 V N 6.391 126.316 119.914 0.019 0.000 2.389 54 V HA 0.073 4.196 4.120 0.005 0.000 0.264 54 V C 0.861 176.965 176.094 0.017 0.000 1.049 54 V CA -0.112 62.201 62.300 0.022 0.000 0.932 54 V CB 1.023 32.861 31.823 0.025 0.000 1.011 54 V HN 0.800 nan 8.190 nan 0.000 0.475 55 V N 4.282 124.205 119.914 0.015 0.000 2.500 55 V HA 0.116 4.239 4.120 0.005 0.000 0.243 55 V C 0.906 177.008 176.094 0.012 0.000 1.039 55 V CA 1.147 63.454 62.300 0.012 0.000 1.053 55 V CB -0.091 31.738 31.823 0.011 0.000 0.695 55 V HN 0.742 nan 8.190 nan 0.000 0.463 56 K N -0.790 119.618 120.400 0.014 0.000 2.371 56 K HA 0.555 4.878 4.320 0.005 0.000 0.251 56 K C -0.160 176.450 176.600 0.016 0.000 0.934 56 K CA 0.372 56.666 56.287 0.013 0.000 0.798 56 K CB 1.921 34.428 32.500 0.012 0.000 1.204 56 K HN 0.378 nan 8.250 nan 0.000 0.427 57 G N 2.231 111.039 108.800 0.014 0.000 2.655 57 G HA2 -0.145 3.818 3.960 0.005 0.000 0.680 57 G HA3 -0.145 3.818 3.960 0.005 0.000 0.680 57 G C -1.480 173.429 174.900 0.015 0.000 1.302 57 G CA -0.813 44.296 45.100 0.015 0.000 0.872 57 G HN 0.623 nan 8.290 nan 0.000 0.540 58 D N 1.229 121.637 120.400 0.013 0.000 2.228 58 D HA 0.516 5.159 4.640 0.005 0.000 0.247 58 D C -2.033 174.273 176.300 0.010 0.000 0.995 58 D CA -0.874 53.132 54.000 0.011 0.000 0.903 58 D CB 1.936 42.741 40.800 0.009 0.000 1.205 58 D HN 0.365 nan 8.370 nan 0.000 0.459 59 P HA 0.032 nan 4.420 nan 0.000 0.266 59 P C -0.447 176.840 177.300 -0.021 0.000 1.215 59 P CA 0.005 63.110 63.100 0.008 0.000 0.763 59 P CB 0.410 32.116 31.700 0.010 0.000 0.806 60 T N 2.851 117.373 114.554 -0.053 0.000 2.837 60 T HA 0.303 4.656 4.350 0.005 0.000 0.285 60 T C 0.279 174.801 174.700 -0.296 0.000 0.984 60 T CA -0.049 61.920 62.100 -0.219 0.000 1.049 60 T CB 0.486 69.108 68.868 -0.410 0.000 0.947 60 T HN 0.272 nan 8.240 nan 0.000 0.472 61 T N 3.770 118.173 114.554 -0.252 0.000 2.767 61 T HA 0.454 4.807 4.350 0.005 0.000 0.284 61 T C -0.891 173.644 174.700 -0.274 0.000 0.973 61 T CA -0.357 61.627 62.100 -0.194 0.000 0.996 61 T CB 0.137 68.962 68.868 -0.073 0.000 0.927 61 T HN 0.394 nan 8.240 nan 0.000 0.456 62 Y N 1.827 122.072 120.300 -0.092 0.000 2.377 62 Y HA 0.546 5.099 4.550 0.006 0.000 0.339 62 Y C -0.482 175.320 175.900 -0.165 0.000 1.011 62 Y CA -1.111 56.990 58.100 0.001 0.000 1.093 62 Y CB 1.174 39.645 38.460 0.018 0.000 1.201 62 Y HN 0.572 nan 8.280 nan 0.000 0.455 63 Y N 0.620 121.165 120.300 0.410 0.000 2.376 63 Y HA 0.480 5.034 4.550 0.007 0.000 0.340 63 Y C -0.159 175.958 175.900 0.363 0.000 0.965 63 Y CA -1.035 57.261 58.100 0.326 0.000 1.078 63 Y CB 2.165 40.788 38.460 0.272 0.000 1.193 63 Y HN 0.448 nan 8.280 nan 0.000 0.452 64 T N 3.797 118.572 114.554 0.368 0.000 2.788 64 T HA 0.440 4.793 4.350 0.005 0.000 0.296 64 T C -0.764 174.090 174.700 0.256 0.000 1.009 64 T CA -0.592 61.669 62.100 0.269 0.000 0.949 64 T CB 0.416 69.373 68.868 0.150 0.000 0.946 64 T HN 0.302 nan 8.240 nan 0.000 0.453 65 V N 4.858 124.944 119.914 0.285 0.000 2.293 65 V HA 0.317 4.440 4.120 0.005 0.000 0.275 65 V C 0.122 176.306 176.094 0.149 0.000 1.021 65 V CA -0.803 61.633 62.300 0.227 0.000 0.815 65 V CB 1.111 33.112 31.823 0.296 0.000 1.025 65 V HN 0.679 nan 8.190 nan 0.000 0.448 66 V N 4.070 124.047 119.914 0.104 0.000 2.432 66 V HA 0.927 5.050 4.120 0.005 0.000 0.275 66 V C 0.738 176.867 176.094 0.057 0.000 1.043 66 V CA 0.200 62.541 62.300 0.069 0.000 0.925 66 V CB 1.064 32.919 31.823 0.054 0.000 0.985 66 V HN 1.033 nan 8.190 nan 0.000 0.466 67 G N 2.270 111.097 108.800 0.044 0.000 2.429 67 G HA2 0.563 4.527 3.960 0.005 0.000 0.300 67 G HA3 0.563 4.527 3.960 0.005 0.000 0.300 67 G C 0.244 175.157 174.900 0.022 0.000 1.598 67 G CA 0.240 45.360 45.100 0.034 0.000 0.863 67 G HN 1.435 nan 8.290 nan 0.000 0.614 68 G N -0.730 108.079 108.800 0.016 0.000 2.225 68 G HA2 0.293 4.256 3.960 0.005 0.000 0.267 68 G HA3 0.293 4.256 3.960 0.005 0.000 0.267 68 G C 1.831 176.734 174.900 0.006 0.000 1.024 68 G CA 1.516 46.620 45.100 0.008 0.000 0.784 68 G HN 2.882 nan 8.290 nan 0.000 0.507 69 G N -2.257 106.549 108.800 0.010 0.000 2.141 69 G HA2 -0.127 3.836 3.960 0.005 0.000 0.242 69 G HA3 -0.127 3.836 3.960 0.005 0.000 0.242 69 G C 0.187 175.090 174.900 0.006 0.000 0.982 69 G CA 0.647 45.752 45.100 0.008 0.000 0.662 69 G HN 1.453 nan 8.290 nan 0.000 0.527 70 L N -0.378 120.850 121.223 0.008 0.000 2.350 70 L HA 0.761 5.105 4.340 0.005 0.000 0.260 70 L C -0.324 176.555 176.870 0.014 0.000 1.015 70 L CA -0.987 53.856 54.840 0.005 0.000 0.821 70 L CB 2.547 44.606 42.059 0.000 0.000 1.370 70 L HN 0.028 nan 8.230 nan 0.000 0.416 71 T N 2.303 116.861 114.554 0.005 0.000 2.864 71 T HA 0.506 4.859 4.350 0.005 0.000 0.310 71 T C -0.327 174.368 174.700 -0.009 0.000 1.040 71 T CA -0.349 61.761 62.100 0.017 0.000 0.977 71 T CB 0.751 69.626 68.868 0.011 0.000 0.976 71 T HN 0.361 nan 8.240 nan 0.000 0.459 72 M N 3.284 122.894 119.600 0.018 0.000 2.063 72 M HA 0.303 4.786 4.480 0.005 0.000 0.348 72 M C -0.316 175.929 176.300 -0.091 0.000 1.180 72 M CA -0.409 54.829 55.300 -0.104 0.000 1.059 72 M CB 0.686 33.273 32.600 -0.021 0.000 1.544 72 M HN 0.382 nan 8.290 nan 0.000 0.447 73 D N 3.981 124.258 120.400 -0.205 0.000 2.329 73 D HA 0.399 5.042 4.640 0.005 0.000 0.232 73 D C -1.170 175.035 176.300 -0.159 0.000 1.088 73 D CA 0.068 54.050 54.000 -0.031 0.000 0.835 73 D CB 1.303 42.106 40.800 0.005 0.000 1.078 73 D HN 0.273 nan 8.370 nan 0.000 0.495 74 F N 0.358 120.411 119.950 0.171 0.000 2.492 74 F HA 0.542 5.073 4.527 0.006 0.000 0.327 74 F C 1.024 176.880 175.800 0.093 0.000 1.079 74 F CA -0.891 57.147 58.000 0.063 0.000 0.967 74 F CB 2.101 41.174 39.000 0.121 0.000 1.169 74 F HN 0.176 nan 8.300 nan 0.000 0.472 75 G N 2.008 110.807 108.800 -0.001 0.000 2.702 75 G HA2 0.612 4.575 3.960 0.005 0.000 0.295 75 G HA3 0.612 4.575 3.960 0.005 0.000 0.295 75 G C -1.887 172.824 174.900 -0.316 0.000 1.446 75 G CA -0.395 44.606 45.100 -0.165 0.000 0.983 75 G HN 0.350 nan 8.290 nan 0.000 0.520 76 F N 1.476 121.382 119.950 -0.073 0.000 2.444 76 F HA 0.571 5.102 4.527 0.005 0.000 0.342 76 F C 0.505 176.253 175.800 -0.088 0.000 1.121 76 F CA -0.560 57.429 58.000 -0.018 0.000 0.997 76 F CB 2.856 41.893 39.000 0.062 0.000 1.130 76 F HN 0.213 nan 8.300 nan 0.000 0.454 77 T N 2.859 117.468 114.554 0.092 0.000 2.841 77 T HA 0.360 4.713 4.350 0.005 0.000 0.285 77 T C -0.139 174.594 174.700 0.054 0.000 0.991 77 T CA -1.010 61.110 62.100 0.033 0.000 0.966 77 T CB 1.500 70.361 68.868 -0.011 0.000 0.962 77 T HN 0.555 nan 8.240 nan 0.000 0.438 78 K N 0.550 120.976 120.400 0.043 0.000 3.230 78 K HA -0.139 4.184 4.320 0.005 0.000 0.285 78 K C -0.565 176.062 176.600 0.045 0.000 1.196 78 K CA 0.388 56.695 56.287 0.033 0.000 0.838 78 K CB -2.177 30.336 32.500 0.023 0.000 1.262 78 K HN 0.789 nan 8.250 nan 0.000 0.492 79 c N -0.254 118.388 118.600 0.071 0.000 2.486 79 c HA 0.630 5.204 4.570 0.005 0.000 0.348 79 c C -1.879 172.218 174.090 0.011 0.000 1.203 79 c CA -1.606 54.764 56.329 0.068 0.000 1.911 79 c CB 1.091 43.702 42.510 0.169 0.000 2.340 79 c HN 0.234 nan 8.230 nan 0.000 0.511 80 P HA 0.093 nan 4.420 nan 0.000 0.270 80 P C -0.338 176.907 177.300 -0.090 0.000 1.223 80 P CA -0.113 62.962 63.100 -0.041 0.000 0.785 80 P CB 0.445 32.121 31.700 -0.040 0.000 0.923 81 K N 2.259 122.612 120.400 -0.078 0.000 2.382 81 K HA 0.125 4.448 4.320 0.005 0.000 0.275 81 K C -0.149 176.350 176.600 -0.169 0.000 1.009 81 K CA -0.172 56.056 56.287 -0.098 0.000 0.970 81 K CB 0.251 32.722 32.500 -0.049 0.000 0.934 81 K HN 0.350 nan 8.250 nan 0.000 0.479 82 I N 3.136 123.563 120.570 -0.238 0.000 2.325 82 I HA 0.030 4.203 4.170 0.005 0.000 0.291 82 I C 0.742 176.732 176.117 -0.211 0.000 1.019 82 I CA 0.337 61.420 61.300 -0.362 0.000 1.302 82 I CB 1.265 38.819 38.000 -0.743 0.000 1.401 82 I HN 0.569 nan 8.210 nan 0.000 0.485 83 S N 3.160 118.753 115.700 -0.178 0.000 2.733 83 S HA 0.097 4.571 4.470 0.005 0.000 0.247 83 S C 0.462 175.001 174.600 -0.101 0.000 1.043 83 S CA -0.184 57.952 58.200 -0.107 0.000 1.066 83 S CB 0.504 63.657 63.200 -0.079 0.000 1.045 83 S HN 0.676 nan 8.310 nan 0.000 0.586 84 S N 1.453 117.068 115.700 -0.141 0.000 2.619 84 S HA 0.723 5.196 4.470 0.005 0.000 0.280 84 S C -1.422 173.090 174.600 -0.146 0.000 1.150 84 S CA -0.544 57.596 58.200 -0.100 0.000 0.978 84 S CB 0.564 63.724 63.200 -0.067 0.000 1.041 84 S HN 0.264 nan 8.310 nan 0.000 0.485 85 I N 4.122 124.630 120.570 -0.103 0.000 2.478 85 I HA 0.488 4.661 4.170 0.005 0.000 0.287 85 I C -0.359 175.730 176.117 -0.046 0.000 1.042 85 I CA -0.440 60.786 61.300 -0.123 0.000 1.067 85 I CB 2.219 40.133 38.000 -0.144 0.000 1.233 85 I HN 0.737 nan 8.210 nan 0.000 0.431 86 S N 4.403 120.082 115.700 -0.035 0.000 2.618 86 S HA 0.775 5.248 4.470 0.005 0.000 0.277 86 S C -1.012 173.605 174.600 0.029 0.000 1.138 86 S CA -0.849 57.356 58.200 0.008 0.000 0.844 86 S CB 3.091 66.304 63.200 0.023 0.000 1.127 86 S HN 0.630 nan 8.310 nan 0.000 0.474 87 E N -0.500 119.737 120.200 0.061 0.000 2.445 87 E HA 0.586 4.940 4.350 0.005 0.000 0.279 87 E C -2.104 174.595 176.600 0.165 0.000 1.018 87 E CA -0.851 55.589 56.400 0.066 0.000 0.816 87 E CB 2.442 32.160 29.700 0.030 0.000 1.356 87 E HN 0.819 nan 8.360 nan 0.000 0.462 88 Y N -1.909 118.390 120.300 -0.001 0.000 2.521 88 Y HA 0.552 5.105 4.550 0.005 0.000 0.326 88 Y C -1.498 174.403 175.900 0.002 0.000 1.176 88 Y CA -0.844 57.254 58.100 -0.004 0.000 1.079 88 Y CB 1.189 39.643 38.460 -0.010 0.000 1.341 88 Y HN 0.336 nan 8.280 nan 0.000 0.456 89 S N 2.371 118.149 115.700 0.130 0.000 2.475 89 S HA 0.574 5.047 4.470 0.005 0.000 0.298 89 S C -1.639 173.045 174.600 0.140 0.000 1.119 89 S CA -0.343 57.879 58.200 0.036 0.000 1.085 89 S CB 0.938 64.161 63.200 0.038 0.000 1.028 89 S HN 0.774 nan 8.310 nan 0.000 0.489 90 D N 2.601 123.042 120.400 0.068 0.000 2.478 90 D HA 0.481 5.124 4.640 0.005 0.000 0.240 90 D C 0.729 177.058 176.300 0.048 0.000 1.364 90 D CA 0.881 54.950 54.000 0.114 0.000 0.987 90 D CB 0.875 41.799 40.800 0.205 0.000 1.328 90 D HN 0.881 nan 8.370 nan 0.000 0.584 91 G N 4.512 113.337 108.800 0.041 0.000 2.591 91 G HA2 -0.369 3.594 3.960 0.005 0.000 0.298 91 G HA3 -0.369 3.594 3.960 0.005 0.000 0.298 91 G C 0.819 175.726 174.900 0.013 0.000 1.195 91 G CA 0.227 45.341 45.100 0.024 0.000 0.989 91 G HN 0.525 nan 8.290 nan 0.000 0.551 92 N N 2.200 120.905 118.700 0.007 0.000 2.313 92 N HA 0.227 4.970 4.740 0.005 0.000 0.207 92 N C 0.711 176.216 175.510 -0.008 0.000 1.141 92 N CA 1.273 54.324 53.050 0.002 0.000 0.830 92 N CB -0.264 38.226 38.487 0.005 0.000 1.008 92 N HN 1.001 nan 8.380 nan 0.000 0.481 93 T N -2.642 111.900 114.554 -0.020 0.000 2.856 93 T HA 0.605 4.959 4.350 0.005 0.000 0.283 93 T C -0.306 174.336 174.700 -0.096 0.000 1.008 93 T CA -0.686 61.383 62.100 -0.051 0.000 0.997 93 T CB 2.090 70.922 68.868 -0.059 0.000 0.992 93 T HN -0.240 nan 8.240 nan 0.000 0.454 94 V N 3.327 123.174 119.914 -0.112 0.000 2.444 94 V HA 0.507 4.631 4.120 0.005 0.000 0.294 94 V C -0.744 175.224 176.094 -0.211 0.000 1.022 94 V CA -0.949 61.264 62.300 -0.146 0.000 0.850 94 V CB 1.333 33.114 31.823 -0.069 0.000 0.992 94 V HN 0.992 nan 8.190 nan 0.000 0.426 95 N N 2.854 121.322 118.700 -0.387 0.000 2.314 95 N HA 0.877 5.621 4.740 0.005 0.000 0.304 95 N C -0.611 174.762 175.510 -0.227 0.000 1.073 95 N CA -0.385 52.427 53.050 -0.397 0.000 0.822 95 N CB 2.273 40.280 38.487 -0.800 0.000 1.280 95 N HN 0.915 nan 8.380 nan 0.000 0.489 96 A N 1.210 123.975 122.820 -0.091 0.000 2.539 96 A HA 0.819 5.143 4.320 0.005 0.000 0.296 96 A C -1.102 176.474 177.584 -0.013 0.000 1.073 96 A CA -0.678 51.350 52.037 -0.015 0.000 0.700 96 A CB 1.513 20.547 19.000 0.056 0.000 1.296 96 A HN 0.682 nan 8.150 nan 0.000 0.405 97 R N 1.209 121.693 120.500 -0.027 0.000 2.515 97 R HA 0.620 4.963 4.340 0.005 0.000 0.291 97 R C -2.244 173.990 176.300 -0.110 0.000 1.046 97 R CA -0.519 55.552 56.100 -0.048 0.000 0.914 97 R CB 0.987 31.277 30.300 -0.017 0.000 1.191 97 R HN 0.554 nan 8.270 nan 0.000 0.435 98 L N 3.225 124.348 121.223 -0.167 0.000 2.333 98 L HA 0.631 4.974 4.340 0.005 0.000 0.280 98 L C -0.554 176.181 176.870 -0.226 0.000 1.004 98 L CA -0.148 54.519 54.840 -0.289 0.000 0.820 98 L CB 1.914 43.671 42.059 -0.502 0.000 1.247 98 L HN 0.845 nan 8.230 nan 0.000 0.416 99 S N 0.458 116.017 115.700 -0.235 0.000 2.615 99 S HA 0.728 5.201 4.470 0.005 0.000 0.269 99 S C -0.647 173.844 174.600 -0.183 0.000 1.161 99 S CA -0.845 57.249 58.200 -0.176 0.000 0.817 99 S CB 1.182 64.337 63.200 -0.076 0.000 1.131 99 S HN 0.326 nan 8.310 nan 0.000 0.467 100 S N 0.062 115.678 115.700 -0.140 0.000 2.624 100 S HA 0.640 5.113 4.470 0.005 0.000 0.263 100 S C -0.465 174.086 174.600 -0.081 0.000 1.287 100 S CA -0.583 57.549 58.200 -0.113 0.000 0.990 100 S CB 0.821 63.972 63.200 -0.082 0.000 0.950 100 S HN 0.725 nan 8.310 nan 0.000 0.561 101 V N 2.044 121.917 119.914 -0.069 0.000 2.495 101 V HA 0.392 4.515 4.120 0.005 0.000 0.298 101 V C 0.205 176.264 176.094 -0.059 0.000 1.031 101 V CA -0.823 61.440 62.300 -0.061 0.000 0.871 101 V CB 1.709 33.492 31.823 -0.065 0.000 0.988 101 V HN 1.021 nan 8.190 nan 0.000 0.432 102 S N 5.361 121.025 115.700 -0.060 0.000 2.576 102 S HA 0.397 4.870 4.470 0.005 0.000 0.276 102 S C -2.562 171.968 174.600 -0.117 0.000 1.339 102 S CA -1.070 57.082 58.200 -0.080 0.000 1.039 102 S CB 0.478 63.637 63.200 -0.068 0.000 0.902 102 S HN 0.552 nan 8.310 nan 0.000 0.516 103 P HA 0.207 nan 4.420 nan 0.000 0.266 103 P C 1.018 178.226 177.300 -0.152 0.000 1.186 103 P CA 1.437 64.400 63.100 -0.227 0.000 0.767 103 P CB -0.006 31.428 31.700 -0.443 0.000 0.820 104 G N 1.596 110.322 108.800 -0.124 0.000 2.141 104 G HA2 -0.265 3.698 3.960 0.005 0.000 0.242 104 G HA3 -0.265 3.698 3.960 0.005 0.000 0.242 104 G C 0.436 175.291 174.900 -0.075 0.000 0.982 104 G CA -0.122 44.923 45.100 -0.091 0.000 0.662 104 G HN 0.591 nan 8.290 nan 0.000 0.527 105 Q N -0.990 118.762 119.800 -0.079 0.000 2.135 105 Q HA 0.448 4.791 4.340 0.005 0.000 0.222 105 Q C 1.695 177.649 176.000 -0.078 0.000 0.808 105 Q CA 0.377 56.137 55.803 -0.072 0.000 1.049 105 Q CB 0.995 29.691 28.738 -0.070 0.000 1.168 105 Q HN 1.419 nan 8.270 nan 0.000 0.483 106 G N 1.282 110.037 108.800 -0.074 0.000 2.179 106 G HA2 -0.224 3.739 3.960 0.005 0.000 0.260 106 G HA3 -0.224 3.739 3.960 0.005 0.000 0.260 106 G C 0.063 174.921 174.900 -0.070 0.000 0.977 106 G CA 0.044 45.101 45.100 -0.072 0.000 0.641 106 G HN 0.057 nan 8.290 nan 0.000 0.533 107 K N 0.913 121.270 120.400 -0.072 0.000 2.164 107 K HA 0.420 4.743 4.320 0.005 0.000 0.258 107 K C -0.611 175.954 176.600 -0.059 0.000 0.951 107 K CA -0.932 55.317 56.287 -0.064 0.000 0.844 107 K CB 1.330 33.791 32.500 -0.065 0.000 1.099 107 K HN 0.103 nan 8.250 nan 0.000 0.435 108 D N 0.988 121.359 120.400 -0.048 0.000 2.450 108 D HA -0.024 4.619 4.640 0.005 0.000 0.247 108 D C -0.421 175.863 176.300 -0.026 0.000 1.162 108 D CA 0.738 54.714 54.000 -0.040 0.000 0.879 108 D CB 0.629 41.409 40.800 -0.033 0.000 1.163 108 D HN 0.240 nan 8.370 nan 0.000 0.472 109 S N 3.616 119.313 115.700 -0.005 0.000 2.112 109 S HA 0.347 4.820 4.470 0.005 0.000 0.151 109 S C -2.662 172.035 174.600 0.162 0.000 1.723 109 S CA -1.372 56.858 58.200 0.049 0.000 1.263 109 S CB 0.466 63.666 63.200 -0.000 0.000 1.194 109 S HN 0.164 nan 8.310 nan 0.000 0.419 110 P HA 0.164 nan 4.420 nan 0.000 0.264 110 P C -0.946 176.326 177.300 -0.046 0.000 1.183 110 P CA 0.157 63.267 63.100 0.016 0.000 0.763 110 P CB 0.502 32.196 31.700 -0.010 0.000 0.807 111 A N 4.094 126.787 122.820 -0.213 0.000 2.305 111 A HA 0.721 5.044 4.320 0.005 0.000 0.322 111 A C 0.101 177.577 177.584 -0.179 0.000 1.187 111 A CA -0.672 51.120 52.037 -0.408 0.000 0.825 111 A CB 0.118 18.656 19.000 -0.769 0.000 1.164 111 A HN 0.605 nan 8.150 nan 0.000 0.498 112 I N -0.632 119.875 120.570 -0.105 0.000 3.067 112 I HA 0.764 4.937 4.170 0.005 0.000 0.312 112 I C 0.425 176.546 176.117 0.008 0.000 1.073 112 I CA -0.767 60.511 61.300 -0.038 0.000 1.016 112 I CB 2.001 39.993 38.000 -0.012 0.000 1.227 112 I HN 0.623 nan 8.210 nan 0.000 0.456 113 T N -0.580 113.986 114.554 0.019 0.000 2.860 113 T HA 0.214 4.567 4.350 0.005 0.000 0.299 113 T C 0.958 175.723 174.700 0.107 0.000 1.045 113 T CA -0.182 61.950 62.100 0.054 0.000 1.071 113 T CB 1.291 70.174 68.868 0.026 0.000 0.985 113 T HN 0.882 nan 8.240 nan 0.000 0.537 114 R N 0.425 121.018 120.500 0.155 0.000 2.096 114 R HA -0.125 4.219 4.340 0.005 0.000 0.235 114 R C 2.012 178.319 176.300 0.012 0.000 1.127 114 R CA 1.710 57.861 56.100 0.086 0.000 0.968 114 R CB -0.292 30.065 30.300 0.096 0.000 0.861 114 R HN 0.792 nan 8.270 nan 0.000 0.440 115 E N 0.460 120.673 120.200 0.021 0.000 2.031 115 E HA -0.191 4.162 4.350 0.005 0.000 0.193 115 E C 1.816 178.416 176.600 -0.001 0.000 0.994 115 E CA 1.240 57.643 56.400 0.006 0.000 0.800 115 E CB -0.209 29.497 29.700 0.009 0.000 0.752 115 E HN 0.278 nan 8.360 nan 0.000 0.447 116 E N 0.147 120.350 120.200 0.005 0.000 2.110 116 E HA -0.150 4.203 4.350 0.005 0.000 0.193 116 E C 1.923 178.518 176.600 -0.008 0.000 0.988 116 E CA 1.008 57.407 56.400 -0.000 0.000 0.804 116 E CB -0.063 29.638 29.700 0.002 0.000 0.745 116 E HN 0.215 nan 8.360 nan 0.000 0.458 117 A N 1.148 123.960 122.820 -0.013 0.000 1.877 117 A HA -0.150 4.173 4.320 0.005 0.000 0.216 117 A C 2.367 179.923 177.584 -0.045 0.000 1.186 117 A CA 1.117 53.132 52.037 -0.037 0.000 0.620 117 A CB -0.763 18.190 19.000 -0.077 0.000 0.822 117 A HN 0.262 nan 8.150 nan 0.000 0.443 118 L N -0.216 120.980 121.223 -0.045 0.000 2.127 118 L HA -0.183 4.160 4.340 0.005 0.000 0.211 118 L C 2.769 179.622 176.870 -0.028 0.000 1.089 118 L CA 1.442 56.258 54.840 -0.041 0.000 0.757 118 L CB -0.390 41.649 42.059 -0.034 0.000 0.899 118 L HN 0.353 nan 8.230 nan 0.000 0.434 119 S N -0.610 115.078 115.700 -0.020 0.000 2.362 119 S HA -0.117 4.356 4.470 0.005 0.000 0.221 119 S C 1.936 176.528 174.600 -0.013 0.000 1.032 119 S CA 0.928 59.120 58.200 -0.013 0.000 0.973 119 S CB -0.210 62.985 63.200 -0.008 0.000 0.849 119 S HN 0.340 nan 8.310 nan 0.000 0.465 120 M N 1.757 121.349 119.600 -0.013 0.000 2.149 120 M HA -0.072 4.412 4.480 0.005 0.000 0.261 120 M C 1.841 178.133 176.300 -0.014 0.000 1.064 120 M CA 1.611 56.905 55.300 -0.009 0.000 1.102 120 M CB -0.879 31.716 32.600 -0.009 0.000 1.369 120 M HN 0.285 nan 8.290 nan 0.000 0.408 121 I N 0.343 120.897 120.570 -0.026 0.000 2.286 121 I HA -0.337 3.837 4.170 0.005 0.000 0.248 121 I C 2.267 178.361 176.117 -0.039 0.000 1.115 121 I CA 1.157 62.435 61.300 -0.037 0.000 1.392 121 I CB -0.327 37.643 38.000 -0.050 0.000 1.065 121 I HN 0.291 nan 8.210 nan 0.000 0.418 122 K N 0.157 120.539 120.400 -0.031 0.000 2.137 122 K HA -0.066 4.257 4.320 0.005 0.000 0.202 122 K C 1.446 178.034 176.600 -0.019 0.000 1.052 122 K CA 1.005 57.275 56.287 -0.028 0.000 0.961 122 K CB -0.192 32.296 32.500 -0.020 0.000 0.741 122 K HN 0.331 nan 8.250 nan 0.000 0.452 123 D N 1.008 121.402 120.400 -0.010 0.000 2.162 123 D HA -0.081 4.562 4.640 0.005 0.000 0.205 123 D C 0.974 177.277 176.300 0.006 0.000 0.964 123 D CA 0.263 54.262 54.000 -0.002 0.000 0.847 123 D CB -0.540 40.261 40.800 0.002 0.000 0.988 123 D HN 0.074 nan 8.370 nan 0.000 0.480 124 c N 2.440 121.047 118.600 0.012 0.000 2.465 124 c HA 0.048 4.621 4.570 0.005 0.000 0.402 124 c C 0.402 174.511 174.090 0.031 0.000 1.448 124 c CA 0.136 56.486 56.329 0.035 0.000 1.589 124 c CB -1.210 41.327 42.510 0.045 0.000 2.535 124 c HN 0.210 nan 8.230 nan 0.000 0.600 125 E N 5.262 125.486 120.200 0.040 0.000 2.308 125 E HA 0.510 4.864 4.350 0.005 0.000 0.275 125 E C -1.264 175.325 176.600 -0.018 0.000 0.890 125 E CA -0.595 55.813 56.400 0.013 0.000 0.754 125 E CB 1.609 31.308 29.700 -0.000 0.000 1.207 125 E HN 0.888 nan 8.360 nan 0.000 0.426 126 M N 3.642 123.205 119.600 -0.063 0.000 2.253 126 M HA 0.374 4.857 4.480 0.005 0.000 0.314 126 M C -1.201 175.007 176.300 -0.153 0.000 1.019 126 M CA -0.463 54.697 55.300 -0.233 0.000 0.932 126 M CB 1.556 33.971 32.600 -0.309 0.000 1.606 126 M HN 0.549 nan 8.290 nan 0.000 0.430 127 S N 6.220 121.816 115.700 -0.173 0.000 2.608 127 S HA 0.851 5.324 4.470 0.005 0.000 0.291 127 S C -0.481 174.048 174.600 -0.118 0.000 1.146 127 S CA -0.856 57.291 58.200 -0.088 0.000 1.043 127 S CB 1.595 64.774 63.200 -0.035 0.000 1.037 127 S HN 0.824 nan 8.310 nan 0.000 0.520 128 I N -0.199 120.303 120.570 -0.112 0.000 2.619 128 I HA 0.649 4.823 4.170 0.005 0.000 0.292 128 I C -1.629 174.380 176.117 -0.180 0.000 1.100 128 I CA -0.765 60.399 61.300 -0.228 0.000 1.043 128 I CB 2.314 40.179 38.000 -0.225 0.000 1.239 128 I HN 0.660 nan 8.210 nan 0.000 0.420 129 N N 7.136 125.699 118.700 -0.229 0.000 2.558 129 N HA 0.480 5.223 4.740 0.005 0.000 0.285 129 N C -1.757 173.647 175.510 -0.177 0.000 1.112 129 N CA -0.371 52.586 53.050 -0.156 0.000 0.857 129 N CB 1.960 40.387 38.487 -0.100 0.000 1.376 129 N HN 0.734 nan 8.380 nan 0.000 0.526 130 I N 3.128 123.606 120.570 -0.153 0.000 2.312 130 I HA 0.308 4.481 4.170 0.005 0.000 0.290 130 I C 0.261 176.330 176.117 -0.081 0.000 1.008 130 I CA -0.465 60.759 61.300 -0.126 0.000 1.226 130 I CB 1.050 38.981 38.000 -0.116 0.000 1.371 130 I HN 0.159 nan 8.210 nan 0.000 0.468 131 K N 4.253 124.617 120.400 -0.060 0.000 2.280 131 K HA 0.620 4.943 4.320 0.005 0.000 0.234 131 K C -0.925 175.661 176.600 -0.024 0.000 1.028 131 K CA -0.667 55.596 56.287 -0.040 0.000 0.882 131 K CB 1.684 34.163 32.500 -0.034 0.000 1.194 131 K HN 0.485 nan 8.250 nan 0.000 0.458 132 c N 0.562 119.153 118.600 -0.016 0.000 2.604 132 c HA 0.449 5.022 4.570 0.005 0.000 0.396 132 c C 0.542 174.630 174.090 -0.004 0.000 1.282 132 c CA -0.335 55.989 56.329 -0.008 0.000 2.292 132 c CB 0.561 43.068 42.510 -0.004 0.000 2.633 132 c HN 0.646 nan 8.230 nan 0.000 0.620 133 S N 0.045 115.745 115.700 0.001 0.000 2.538 133 S HA 0.396 4.869 4.470 0.005 0.000 0.288 133 S C -0.127 174.476 174.600 0.005 0.000 1.108 133 S CA -0.304 57.899 58.200 0.005 0.000 0.971 133 S CB 1.370 64.576 63.200 0.010 0.000 1.041 133 S HN 0.796 nan 8.310 nan 0.000 0.483 134 E N 1.832 122.036 120.200 0.006 0.000 2.501 134 E HA 0.237 4.591 4.350 0.005 0.000 0.201 134 E C -0.254 176.351 176.600 0.008 0.000 1.016 134 E CA -0.077 56.326 56.400 0.006 0.000 0.920 134 E CB 0.333 30.035 29.700 0.004 0.000 1.023 134 E HN 0.628 nan 8.360 nan 0.000 0.474 135 E N 0.729 120.934 120.200 0.010 0.000 2.480 135 E HA -0.078 4.276 4.350 0.005 0.000 0.258 135 E C -0.228 176.379 176.600 0.012 0.000 0.984 135 E CA 0.632 57.039 56.400 0.012 0.000 0.930 135 E CB 0.688 30.397 29.700 0.016 0.000 0.936 135 E HN 0.077 nan 8.360 nan 0.000 0.466 136 E N 2.816 123.022 120.200 0.011 0.000 2.624 136 E HA 0.074 4.427 4.350 0.005 0.000 0.210 136 E C -0.550 176.057 176.600 0.011 0.000 0.997 136 E CA -0.240 56.166 56.400 0.011 0.000 0.999 136 E CB 0.254 29.959 29.700 0.009 0.000 1.040 136 E HN 0.493 nan 8.360 nan 0.000 0.469 137 K N 0.323 120.730 120.400 0.013 0.000 2.276 137 K HA 0.130 4.453 4.320 0.005 0.000 0.259 137 K C -0.230 176.378 176.600 0.014 0.000 1.001 137 K CA -0.441 55.854 56.287 0.013 0.000 0.927 137 K CB 0.627 33.136 32.500 0.015 0.000 0.969 137 K HN -0.256 nan 8.250 nan 0.000 0.490 138 D N 1.161 121.569 120.400 0.012 0.000 2.368 138 D HA 0.026 4.670 4.640 0.005 0.000 0.240 138 D C -0.221 176.087 176.300 0.014 0.000 1.169 138 D CA 0.009 54.016 54.000 0.012 0.000 0.906 138 D CB 0.833 41.639 40.800 0.010 0.000 1.187 138 D HN 0.476 nan 8.370 nan 0.000 0.435 139 S N 0.668 116.376 115.700 0.013 0.000 2.572 139 S HA 0.031 4.504 4.470 0.005 0.000 0.279 139 S C 0.553 175.160 174.600 0.011 0.000 1.341 139 S CA -0.388 57.821 58.200 0.014 0.000 1.043 139 S CB 0.218 63.426 63.200 0.013 0.000 0.887 139 S HN 0.402 nan 8.310 nan 0.000 0.516 140 N N 2.083 120.791 118.700 0.013 0.000 2.898 140 N HA 0.393 5.136 4.740 0.005 0.000 0.245 140 N C -0.783 174.730 175.510 0.005 0.000 1.185 140 N CA -0.440 52.617 53.050 0.011 0.000 0.879 140 N CB 0.002 38.500 38.487 0.019 0.000 1.157 140 N HN 0.567 nan 8.380 nan 0.000 0.503 141 I N -1.110 119.454 120.570 -0.010 0.000 2.750 141 I HA 0.569 4.742 4.170 0.005 0.000 0.308 141 I C -0.465 175.614 176.117 -0.064 0.000 1.016 141 I CA -0.825 60.455 61.300 -0.033 0.000 1.098 141 I CB 1.367 39.344 38.000 -0.038 0.000 1.279 141 I HN -0.072 nan 8.210 nan 0.000 0.454 142 K N 1.881 122.201 120.400 -0.134 0.000 2.123 142 K HA 0.325 4.648 4.320 0.005 0.000 0.259 142 K C 0.805 177.201 176.600 -0.340 0.000 0.960 142 K CA 0.018 56.156 56.287 -0.247 0.000 0.872 142 K CB 1.966 34.235 32.500 -0.385 0.000 1.079 142 K HN 0.929 nan 8.250 nan 0.000 0.440 143 T N -1.516 112.882 114.554 -0.260 0.000 2.770 143 T HA -0.111 4.242 4.350 0.005 0.000 0.263 143 T C 0.921 175.516 174.700 -0.175 0.000 1.039 143 T CA 0.702 62.705 62.100 -0.162 0.000 1.142 143 T CB -0.680 68.155 68.868 -0.054 0.000 0.868 143 T HN 0.771 nan 8.240 nan 0.000 0.435 144 H N 2.788 121.854 119.070 -0.007 0.000 2.998 144 H HA 0.401 4.960 4.556 0.005 0.000 0.353 144 H C -2.579 172.741 175.328 -0.013 0.000 1.099 144 H CA -1.957 54.085 56.048 -0.011 0.000 1.393 144 H CB -1.118 28.637 29.762 -0.011 0.000 1.343 144 H HN 0.151 nan 8.280 nan 0.000 0.609 145 P HA 0.010 nan 4.420 nan 0.000 0.270 145 P C -0.366 177.028 177.300 0.157 0.000 1.223 145 P CA -0.502 62.647 63.100 0.081 0.000 0.785 145 P CB 0.531 32.261 31.700 0.049 0.000 0.923 146 V N 2.867 122.826 119.914 0.076 0.000 2.521 146 V HA 0.004 4.128 4.120 0.005 0.000 0.286 146 V C 0.841 176.968 176.094 0.055 0.000 1.034 146 V CA -0.068 62.279 62.300 0.078 0.000 1.045 146 V CB -0.292 31.550 31.823 0.032 0.000 0.974 146 V HN 0.308 nan 8.190 nan 0.000 0.480 147 L N 4.961 126.212 121.223 0.047 0.000 2.367 147 L HA 0.465 4.808 4.340 0.005 0.000 0.275 147 L C 1.000 177.862 176.870 -0.012 0.000 1.129 147 L CA 0.265 55.104 54.840 -0.001 0.000 0.839 147 L CB 0.511 42.551 42.059 -0.032 0.000 1.133 147 L HN 0.790 nan 8.230 nan 0.000 0.453 148 G N 0.505 109.295 108.800 -0.016 0.000 2.491 148 G HA2 0.369 4.332 3.960 0.005 0.000 0.327 148 G HA3 0.369 4.332 3.960 0.005 0.000 0.327 148 G C 0.579 175.464 174.900 -0.025 0.000 1.189 148 G CA -0.027 45.065 45.100 -0.014 0.000 0.956 148 G HN 0.670 nan 8.290 nan 0.000 0.491 149 S N -1.081 114.609 115.700 -0.017 0.000 2.517 149 S HA 0.029 4.502 4.470 0.005 0.000 0.214 149 S C 1.174 175.764 174.600 -0.017 0.000 0.991 149 S CA 0.788 58.975 58.200 -0.023 0.000 0.906 149 S CB -0.156 63.032 63.200 -0.020 0.000 0.789 149 S HN 0.939 nan 8.310 nan 0.000 0.513 150 N N 0.231 118.927 118.700 -0.007 0.000 2.782 150 N HA -0.143 4.601 4.740 0.005 0.000 0.251 150 N C -0.995 174.514 175.510 -0.002 0.000 1.101 150 N CA 0.816 53.863 53.050 -0.005 0.000 0.764 150 N CB -2.044 36.434 38.487 -0.016 0.000 1.122 150 N HN 0.722 nan 8.380 nan 0.000 0.561 151 I N 0.349 120.918 120.570 -0.001 0.000 2.339 151 I HA 0.222 4.395 4.170 0.005 0.000 0.290 151 I C 0.540 176.652 176.117 -0.008 0.000 0.994 151 I CA -0.696 60.589 61.300 -0.025 0.000 1.191 151 I CB 1.644 39.606 38.000 -0.063 0.000 1.343 151 I HN 0.155 nan 8.210 nan 0.000 0.458 152 S N 5.189 120.879 115.700 -0.016 0.000 2.537 152 S HA 0.224 4.698 4.470 0.005 0.000 0.275 152 S C 0.620 175.208 174.600 -0.020 0.000 1.272 152 S CA -0.464 57.751 58.200 0.025 0.000 1.050 152 S CB 0.355 63.569 63.200 0.024 0.000 0.961 152 S HN 0.558 nan 8.310 nan 0.000 0.496 153 H N 3.966 123.043 119.070 0.011 0.000 2.749 153 H HA 0.102 4.661 4.556 0.005 0.000 0.306 153 H C 0.698 176.037 175.328 0.018 0.000 1.091 153 H CA -0.047 56.010 56.048 0.014 0.000 1.180 153 H CB -0.104 29.666 29.762 0.014 0.000 1.349 153 H HN 0.621 nan 8.280 nan 0.000 0.570 154 K N 0.807 121.247 120.400 0.067 0.000 2.149 154 K HA 0.165 4.488 4.320 0.005 0.000 0.245 154 K C -0.067 176.557 176.600 0.041 0.000 1.024 154 K CA -0.533 55.785 56.287 0.051 0.000 0.899 154 K CB 1.355 33.873 32.500 0.031 0.000 1.038 154 K HN -0.035 nan 8.250 nan 0.000 0.496 155 K N 0.984 121.409 120.400 0.042 0.000 2.416 155 K HA 0.101 4.424 4.320 0.005 0.000 0.283 155 K C -0.073 176.547 176.600 0.032 0.000 1.037 155 K CA -0.313 56.001 56.287 0.045 0.000 0.995 155 K CB 0.707 33.233 32.500 0.044 0.000 0.938 155 K HN 0.559 nan 8.250 nan 0.000 0.475 156 V N -1.332 118.603 119.914 0.035 0.000 3.202 156 V HA 0.350 4.473 4.120 0.005 0.000 0.306 156 V C -0.272 175.848 176.094 0.043 0.000 1.283 156 V CA -1.343 60.971 62.300 0.023 0.000 1.065 156 V CB 1.724 33.544 31.823 -0.004 0.000 1.079 156 V HN 0.653 nan 8.190 nan 0.000 0.448 157 S N 1.365 117.085 115.700 0.034 0.000 2.702 157 S HA 0.102 4.575 4.470 0.005 0.000 0.314 157 S C -0.441 174.200 174.600 0.069 0.000 1.244 157 S CA 0.375 58.607 58.200 0.053 0.000 1.058 157 S CB -0.714 62.498 63.200 0.021 0.000 0.783 157 S HN 1.035 nan 8.310 nan 0.000 0.503 158 Y N 2.537 122.844 120.300 0.012 0.000 2.397 158 Y HA 0.397 4.949 4.550 0.004 0.000 0.335 158 Y C 0.158 176.069 175.900 0.018 0.000 1.213 158 Y CA -0.161 57.950 58.100 0.020 0.000 1.391 158 Y CB 0.618 39.093 38.460 0.026 0.000 1.293 158 Y HN 0.656 nan 8.280 nan 0.000 0.557 159 E N 3.506 123.060 120.200 -1.076 0.000 2.335 159 E HA 0.166 4.519 4.350 0.005 0.000 0.280 159 E C -2.136 173.881 176.600 -0.972 0.000 0.918 159 E CA -0.777 55.147 56.400 -0.793 0.000 0.765 159 E CB 1.114 30.618 29.700 -0.327 0.000 1.218 159 E HN 0.587 nan 8.360 nan 0.000 0.425 160 D N 4.502 124.564 120.400 -0.563 0.000 2.416 160 D HA 0.163 4.807 4.640 0.005 0.000 0.240 160 D C 0.348 176.579 176.300 -0.115 0.000 1.250 160 D CA 0.318 54.192 54.000 -0.209 0.000 0.967 160 D CB -0.017 40.787 40.800 0.006 0.000 1.059 160 D HN 0.594 nan 8.370 nan 0.000 0.512 161 I N 2.855 123.372 120.570 -0.089 0.000 3.194 161 I HA 0.100 4.273 4.170 0.005 0.000 0.271 161 I C 1.002 177.132 176.117 0.022 0.000 1.150 161 I CA -0.161 61.122 61.300 -0.027 0.000 1.440 161 I CB 0.124 38.112 38.000 -0.019 0.000 1.276 161 I HN 0.227 nan 8.210 nan 0.000 0.457 162 I N 2.047 122.658 120.570 0.068 0.000 2.587 162 I HA 0.073 4.246 4.170 0.005 0.000 0.284 162 I C 1.062 177.219 176.117 0.067 0.000 1.134 162 I CA 0.031 61.393 61.300 0.103 0.000 1.410 162 I CB 0.516 38.658 38.000 0.237 0.000 1.392 162 I HN 0.131 nan 8.210 nan 0.000 0.545 163 G N 3.710 112.526 108.800 0.027 0.000 3.365 163 G HA2 0.081 4.045 3.960 0.005 0.000 0.185 163 G HA3 0.081 4.045 3.960 0.005 0.000 0.185 163 G C -0.014 174.878 174.900 -0.013 0.000 1.565 163 G CA -0.318 44.784 45.100 0.004 0.000 0.984 163 G HN 0.527 nan 8.290 nan 0.000 0.604 164 S N -0.023 115.663 115.700 -0.024 0.000 2.596 164 S HA 0.336 4.810 4.470 0.005 0.000 0.298 164 S C -0.334 174.237 174.600 -0.050 0.000 1.255 164 S CA 0.190 58.366 58.200 -0.041 0.000 1.083 164 S CB -0.398 62.785 63.200 -0.029 0.000 0.837 164 S HN 0.427 nan 8.310 nan 0.000 0.499 165 T N 7.017 121.522 114.554 -0.081 0.000 2.864 165 T HA 0.520 4.873 4.350 0.005 0.000 0.299 165 T C -0.508 174.117 174.700 -0.125 0.000 1.011 165 T CA -0.368 61.682 62.100 -0.082 0.000 0.975 165 T CB 0.339 69.153 68.868 -0.089 0.000 0.962 165 T HN 0.590 nan 8.240 nan 0.000 0.448 166 I N 3.478 123.979 120.570 -0.115 0.000 2.608 166 I HA 0.744 4.917 4.170 0.005 0.000 0.295 166 I C -0.355 175.678 176.117 -0.141 0.000 1.049 166 I CA -1.324 59.899 61.300 -0.127 0.000 1.063 166 I CB 2.162 40.106 38.000 -0.093 0.000 1.248 166 I HN 0.386 nan 8.210 nan 0.000 0.424 167 V N 0.597 120.414 119.914 -0.161 0.000 3.078 167 V HA 0.600 4.723 4.120 0.005 0.000 0.311 167 V C -1.273 174.763 176.094 -0.098 0.000 1.138 167 V CA -0.659 61.551 62.300 -0.149 0.000 1.007 167 V CB 2.214 33.896 31.823 -0.235 0.000 1.045 167 V HN 0.714 nan 8.190 nan 0.000 0.432 168 D N 2.395 122.757 120.400 -0.063 0.000 2.443 168 D HA 0.267 4.910 4.640 0.005 0.000 0.221 168 D C 1.412 177.709 176.300 -0.006 0.000 1.097 168 D CA 0.457 54.438 54.000 -0.032 0.000 0.865 168 D CB 1.846 42.631 40.800 -0.026 0.000 1.034 168 D HN 0.978 nan 8.370 nan 0.000 0.511 169 T N 1.153 115.715 114.554 0.014 0.000 2.946 169 T HA -0.187 4.166 4.350 0.005 0.000 0.271 169 T C 1.606 176.331 174.700 0.041 0.000 1.104 169 T CA 0.881 63.013 62.100 0.054 0.000 1.114 169 T CB 0.007 68.920 68.868 0.074 0.000 0.867 169 T HN 0.373 nan 8.240 nan 0.000 0.513 170 K N -0.107 120.306 120.400 0.021 0.000 2.147 170 K HA -0.056 4.268 4.320 0.005 0.000 0.205 170 K C 1.513 178.124 176.600 0.018 0.000 1.049 170 K CA 1.608 57.905 56.287 0.016 0.000 0.936 170 K CB -0.196 32.309 32.500 0.008 0.000 0.722 170 K HN 0.532 nan 8.250 nan 0.000 0.446 171 c N -0.697 117.914 118.600 0.017 0.000 3.123 171 c HA 0.277 4.850 4.570 0.005 0.000 0.399 171 c C 0.203 174.310 174.090 0.028 0.000 1.320 171 c CA -0.671 55.668 56.329 0.017 0.000 1.949 171 c CB 0.695 43.210 42.510 0.007 0.000 2.692 171 c HN 0.001 nan 8.230 nan 0.000 0.623 172 V N 2.524 122.461 119.914 0.038 0.000 2.385 172 V HA 0.193 4.316 4.120 0.005 0.000 0.269 172 V C 0.858 177.034 176.094 0.137 0.000 1.043 172 V CA 0.326 62.667 62.300 0.068 0.000 0.906 172 V CB 1.163 33.011 31.823 0.040 0.000 0.995 172 V HN 0.412 nan 8.190 nan 0.000 0.467 173 K N 4.456 124.931 120.400 0.126 0.000 2.161 173 K HA 0.207 4.531 4.320 0.005 0.000 0.205 173 K C 0.491 177.186 176.600 0.157 0.000 1.035 173 K CA 0.422 56.780 56.287 0.118 0.000 0.970 173 K CB 0.367 32.896 32.500 0.049 0.000 0.866 173 K HN 0.778 nan 8.250 nan 0.000 0.461 174 N N 0.177 118.965 118.700 0.145 0.000 2.272 174 N HA 0.373 5.117 4.740 0.005 0.000 0.305 174 N C -1.975 173.669 175.510 0.225 0.000 1.103 174 N CA -0.725 52.425 53.050 0.168 0.000 0.791 174 N CB 2.280 40.801 38.487 0.058 0.000 1.356 174 N HN -0.045 nan 8.380 nan 0.000 0.486 175 L N 1.039 122.444 121.223 0.304 0.000 2.482 175 L HA 0.430 4.773 4.340 0.005 0.000 0.269 175 L C -1.521 175.399 176.870 0.083 0.000 0.967 175 L CA -0.272 54.672 54.840 0.173 0.000 0.851 175 L CB 1.597 43.763 42.059 0.180 0.000 1.242 175 L HN 0.567 nan 8.230 nan 0.000 0.404 176 E N 5.244 125.414 120.200 -0.050 0.000 2.210 176 E HA 0.657 5.010 4.350 0.005 0.000 0.266 176 E C -1.328 175.123 176.600 -0.247 0.000 0.883 176 E CA -0.663 55.648 56.400 -0.147 0.000 0.761 176 E CB 3.024 32.685 29.700 -0.065 0.000 1.156 176 E HN 0.594 nan 8.360 nan 0.000 0.412 177 I N 0.770 121.079 120.570 -0.435 0.000 2.769 177 I HA 0.538 4.712 4.170 0.005 0.000 0.298 177 I C -1.524 174.462 176.117 -0.218 0.000 1.128 177 I CA -0.193 60.898 61.300 -0.348 0.000 1.031 177 I CB 2.287 39.990 38.000 -0.496 0.000 1.235 177 I HN 0.390 nan 8.210 nan 0.000 0.423 178 S N 5.314 120.977 115.700 -0.062 0.000 2.571 178 S HA 0.839 5.313 4.470 0.005 0.000 0.284 178 S C -1.710 173.017 174.600 0.212 0.000 1.128 178 S CA -0.446 57.805 58.200 0.085 0.000 0.970 178 S CB 1.366 64.648 63.200 0.136 0.000 1.039 178 S HN 0.546 nan 8.310 nan 0.000 0.485 179 V N 5.848 125.874 119.914 0.186 0.000 2.531 179 V HA 0.675 4.798 4.120 0.005 0.000 0.301 179 V C -0.466 175.649 176.094 0.035 0.000 1.034 179 V CA -0.802 61.593 62.300 0.159 0.000 0.865 179 V CB 1.855 33.749 31.823 0.120 0.000 0.995 179 V HN 0.779 nan 8.190 nan 0.000 0.424 180 R N 4.303 124.758 120.500 -0.074 0.000 2.599 180 R HA 0.697 5.040 4.340 0.005 0.000 0.295 180 R C -1.310 174.926 176.300 -0.106 0.000 0.963 180 R CA -0.617 55.368 56.100 -0.191 0.000 0.883 180 R CB 2.670 32.677 30.300 -0.489 0.000 1.171 180 R HN 0.618 nan 8.270 nan 0.000 0.450 181 I N 1.227 121.746 120.570 -0.085 0.000 2.465 181 I HA 0.632 4.806 4.170 0.005 0.000 0.291 181 I C 0.368 176.446 176.117 -0.065 0.000 1.014 181 I CA -0.502 60.764 61.300 -0.057 0.000 1.093 181 I CB 2.315 40.290 38.000 -0.041 0.000 1.267 181 I HN 0.720 nan 8.210 nan 0.000 0.431 182 G N 3.998 112.767 108.800 -0.052 0.000 2.495 182 G HA2 0.133 4.096 3.960 0.005 0.000 0.294 182 G HA3 0.133 4.096 3.960 0.005 0.000 0.294 182 G C -2.068 172.823 174.900 -0.016 0.000 1.397 182 G CA -0.562 44.511 45.100 -0.046 0.000 0.790 182 G HN 0.443 nan 8.290 nan 0.000 0.486 183 D N 0.521 120.921 120.400 0.000 0.000 2.339 183 D HA 0.198 4.842 4.640 0.005 0.000 0.256 183 D C 1.439 177.770 176.300 0.052 0.000 1.214 183 D CA -0.207 53.828 54.000 0.059 0.000 0.877 183 D CB 1.023 41.882 40.800 0.097 0.000 1.111 183 D HN 0.307 nan 8.370 nan 0.000 0.478 184 M N 2.531 122.169 119.600 0.064 0.000 2.659 184 M HA -0.041 4.442 4.480 0.005 0.000 0.243 184 M C 1.461 177.770 176.300 0.015 0.000 1.111 184 M CA 0.240 55.557 55.300 0.028 0.000 1.070 184 M CB 0.262 32.871 32.600 0.016 0.000 1.525 184 M HN 0.444 nan 8.290 nan 0.000 0.517 185 c N -0.043 118.586 118.600 0.047 0.000 2.689 185 c HA 0.158 4.732 4.570 0.005 0.000 0.336 185 c C 0.429 174.538 174.090 0.033 0.000 1.304 185 c CA -0.007 56.336 56.329 0.024 0.000 1.860 185 c CB -0.013 42.526 42.510 0.048 0.000 2.405 185 c HN 0.450 nan 8.230 nan 0.000 0.557 186 K N 0.543 120.976 120.400 0.056 0.000 2.575 186 K HA 0.362 4.685 4.320 0.005 0.000 0.255 186 K C -1.360 175.272 176.600 0.053 0.000 0.953 186 K CA -0.239 56.076 56.287 0.047 0.000 0.840 186 K CB 0.253 32.784 32.500 0.052 0.000 1.303 186 K HN 0.096 nan 8.250 nan 0.000 0.438 187 E N 1.788 122.006 120.200 0.030 0.000 2.480 187 E HA 0.122 4.475 4.350 0.005 0.000 0.258 187 E C -0.499 176.116 176.600 0.025 0.000 0.984 187 E CA 0.399 56.810 56.400 0.018 0.000 0.930 187 E CB 0.640 30.343 29.700 0.006 0.000 0.936 187 E HN 0.557 nan 8.360 nan 0.000 0.466 188 S N 1.429 117.136 115.700 0.011 0.000 2.638 188 S HA 0.282 4.755 4.470 0.005 0.000 0.302 188 S C 0.554 175.130 174.600 -0.039 0.000 1.096 188 S CA -0.599 57.603 58.200 0.004 0.000 0.953 188 S CB 1.751 64.959 63.200 0.013 0.000 1.107 188 S HN 0.706 nan 8.310 nan 0.000 0.503 189 S N 2.209 117.891 115.700 -0.030 0.000 3.992 189 S HA -0.311 4.163 4.470 0.005 0.000 0.538 189 S C 0.394 174.966 174.600 -0.046 0.000 0.916 189 S CA 1.633 59.812 58.200 -0.035 0.000 3.389 189 S CB -0.982 62.193 63.200 -0.042 0.000 2.356 189 S HN 0.871 nan 8.310 nan 0.000 0.413 190 E N 1.419 121.583 120.200 -0.059 0.000 2.462 190 E HA 0.446 4.800 4.350 0.005 0.000 0.255 190 E C -0.096 176.457 176.600 -0.078 0.000 1.311 190 E CA -0.087 56.282 56.400 -0.051 0.000 1.629 190 E CB -0.202 29.475 29.700 -0.038 0.000 1.510 190 E HN 0.419 nan 8.360 nan 0.000 0.438 191 L N 0.608 121.772 121.223 -0.098 0.000 2.906 191 L HA 0.219 4.562 4.340 0.005 0.000 0.255 191 L C -0.016 176.802 176.870 -0.088 0.000 1.166 191 L CA 0.076 54.841 54.840 -0.126 0.000 0.977 191 L CB 0.493 42.417 42.059 -0.225 0.000 1.313 191 L HN 0.119 nan 8.230 nan 0.000 0.549 192 E N 2.027 122.188 120.200 -0.065 0.000 2.145 192 E HA 0.463 4.816 4.350 0.005 0.000 0.262 192 E C -0.646 175.923 176.600 -0.051 0.000 0.883 192 E CA -0.122 56.245 56.400 -0.055 0.000 0.748 192 E CB 2.650 32.325 29.700 -0.042 0.000 1.140 192 E HN -0.041 nan 8.360 nan 0.000 0.417 193 V N -0.138 119.738 119.914 -0.063 0.000 3.074 193 V HA 0.792 4.915 4.120 0.005 0.000 0.314 193 V C -0.441 175.610 176.094 -0.072 0.000 1.117 193 V CA -1.026 61.234 62.300 -0.067 0.000 1.014 193 V CB 2.661 34.430 31.823 -0.091 0.000 1.057 193 V HN 0.533 nan 8.190 nan 0.000 0.438 194 K N 0.886 121.248 120.400 -0.063 0.000 2.542 194 K HA 0.580 4.904 4.320 0.005 0.000 0.259 194 K C -2.004 174.592 176.600 -0.007 0.000 0.932 194 K CA -0.406 55.863 56.287 -0.029 0.000 0.820 194 K CB 2.551 35.058 32.500 0.010 0.000 1.345 194 K HN 1.001 nan 8.250 nan 0.000 0.432 195 D N 0.897 121.317 120.400 0.034 0.000 2.533 195 D HA 0.815 5.459 4.640 0.005 0.000 0.247 195 D C -1.061 175.344 176.300 0.174 0.000 1.056 195 D CA 0.029 54.099 54.000 0.116 0.000 1.054 195 D CB 2.295 43.120 40.800 0.042 0.000 1.400 195 D HN 0.791 nan 8.370 nan 0.000 0.533 196 G N -0.466 108.479 108.800 0.241 0.000 2.358 196 G HA2 0.483 4.446 3.960 0.005 0.000 0.303 196 G HA3 0.483 4.446 3.960 0.005 0.000 0.303 196 G C -1.617 173.424 174.900 0.235 0.000 1.537 196 G CA -0.413 44.770 45.100 0.139 0.000 0.928 196 G HN 0.640 nan 8.290 nan 0.000 0.656 197 F N -1.278 118.731 119.950 0.099 0.000 2.779 197 F HA 0.919 5.449 4.527 0.006 0.000 0.316 197 F C -0.980 174.870 175.800 0.083 0.000 1.164 197 F CA -1.421 56.630 58.000 0.085 0.000 0.924 197 F CB 2.131 41.181 39.000 0.083 0.000 1.348 197 F HN 0.618 nan 8.300 nan 0.000 0.467 198 K N 1.373 122.000 120.400 0.378 0.000 2.426 198 K HA 0.465 4.788 4.320 0.005 0.000 0.254 198 K C -2.480 174.357 176.600 0.395 0.000 0.936 198 K CA -0.759 55.680 56.287 0.253 0.000 0.801 198 K CB 1.847 34.422 32.500 0.124 0.000 1.139 198 K HN 0.819 nan 8.250 nan 0.000 0.424 199 Y N 4.457 124.902 120.300 0.242 0.000 2.345 199 Y HA 0.444 4.997 4.550 0.005 0.000 0.331 199 Y C -1.668 174.288 175.900 0.094 0.000 0.959 199 Y CA -0.702 57.508 58.100 0.182 0.000 1.204 199 Y CB 1.190 39.791 38.460 0.235 0.000 1.135 199 Y HN 0.230 nan 8.280 nan 0.000 0.477 200 V N 6.099 125.818 119.914 -0.326 0.000 2.350 200 V HA 0.201 4.324 4.120 0.005 0.000 0.285 200 V C -0.204 175.626 176.094 -0.440 0.000 1.014 200 V CA -0.875 61.251 62.300 -0.289 0.000 0.831 200 V CB 1.136 32.885 31.823 -0.123 0.000 1.000 200 V HN 0.863 nan 8.190 nan 0.000 0.433 201 D N 4.347 124.497 120.400 -0.416 0.000 2.692 201 D HA -0.184 4.460 4.640 0.005 0.000 0.233 201 D C 1.267 177.345 176.300 -0.370 0.000 1.172 201 D CA 2.212 56.035 54.000 -0.296 0.000 0.636 201 D CB -0.996 39.718 40.800 -0.143 0.000 1.028 201 D HN 1.351 nan 8.370 nan 0.000 0.419 202 G N -1.583 106.745 108.800 -0.787 0.000 2.254 202 G HA2 -0.226 3.737 3.960 0.005 0.000 0.225 202 G HA3 -0.226 3.737 3.960 0.005 0.000 0.225 202 G C 0.351 175.094 174.900 -0.262 0.000 1.003 202 G CA 0.236 45.115 45.100 -0.370 0.000 0.622 202 G HN 0.725 nan 8.290 nan 0.000 0.507 203 S N 1.131 116.628 115.700 -0.338 0.000 2.429 203 S HA 0.758 5.231 4.470 0.005 0.000 0.302 203 S C 0.306 174.873 174.600 -0.056 0.000 1.115 203 S CA 0.316 58.440 58.200 -0.127 0.000 1.095 203 S CB 1.635 64.779 63.200 -0.094 0.000 0.987 203 S HN 1.444 nan 8.310 nan 0.000 0.474 204 A N 3.116 125.978 122.820 0.071 0.000 2.305 204 A HA 0.796 5.119 4.320 0.005 0.000 0.322 204 A C -0.030 177.605 177.584 0.085 0.000 1.187 204 A CA -0.565 51.555 52.037 0.139 0.000 0.825 204 A CB 0.743 19.815 19.000 0.119 0.000 1.164 204 A HN 0.636 nan 8.150 nan 0.000 0.498 205 S N 0.692 116.470 115.700 0.130 0.000 2.548 205 S HA 0.441 4.915 4.470 0.005 0.000 0.286 205 S C -0.126 174.562 174.600 0.147 0.000 1.098 205 S CA -0.456 57.802 58.200 0.097 0.000 0.930 205 S CB 1.706 64.949 63.200 0.070 0.000 1.070 205 S HN 0.781 nan 8.310 nan 0.000 0.480 206 E N 0.718 120.973 120.200 0.091 0.000 2.685 206 E HA 0.138 4.491 4.350 0.005 0.000 0.208 206 E C -1.151 175.470 176.600 0.036 0.000 0.996 206 E CA -0.097 56.361 56.400 0.098 0.000 1.054 206 E CB 0.339 30.066 29.700 0.045 0.000 1.075 206 E HN 0.604 nan 8.360 nan 0.000 0.460 207 D N 1.223 121.646 120.400 0.038 0.000 2.425 207 D HA 0.128 4.771 4.640 0.005 0.000 0.247 207 D C 0.013 176.335 176.300 0.036 0.000 1.147 207 D CA 0.116 54.126 54.000 0.017 0.000 0.879 207 D CB 0.996 41.807 40.800 0.019 0.000 1.179 207 D HN 0.196 nan 8.370 nan 0.000 0.456 208 A N 2.179 125.014 122.820 0.025 0.000 2.483 208 A HA 0.517 4.840 4.320 0.005 0.000 0.238 208 A C 0.059 177.673 177.584 0.051 0.000 1.070 208 A CA 0.128 52.197 52.037 0.054 0.000 0.770 208 A CB 0.243 19.273 19.000 0.051 0.000 1.008 208 A HN 0.649 nan 8.150 nan 0.000 0.497 209 A N 1.495 124.352 122.820 0.063 0.000 2.604 209 A HA 0.557 4.880 4.320 0.005 0.000 0.295 209 A C -1.161 176.459 177.584 0.060 0.000 1.067 209 A CA -0.526 51.542 52.037 0.052 0.000 0.683 209 A CB 0.946 19.973 19.000 0.045 0.000 1.281 209 A HN 0.845 nan 8.150 nan 0.000 0.407 210 D N 0.862 121.292 120.400 0.051 0.000 2.338 210 D HA 0.272 4.915 4.640 0.005 0.000 0.255 210 D C -0.507 175.828 176.300 0.058 0.000 1.237 210 D CA 0.354 54.388 54.000 0.056 0.000 0.883 210 D CB 0.705 41.531 40.800 0.043 0.000 1.087 210 D HN 0.338 nan 8.370 nan 0.000 0.485 211 D N 2.483 122.934 120.400 0.084 0.000 2.501 211 D HA -0.019 4.624 4.640 0.005 0.000 0.226 211 D C 1.421 177.753 176.300 0.054 0.000 1.198 211 D CA 0.172 54.208 54.000 0.059 0.000 0.830 211 D CB 0.507 41.343 40.800 0.060 0.000 1.014 211 D HN 0.533 nan 8.370 nan 0.000 0.496 212 T N -2.675 111.926 114.554 0.078 0.000 2.977 212 T HA -0.069 4.285 4.350 0.005 0.000 0.271 212 T C 1.468 176.185 174.700 0.027 0.000 1.105 212 T CA 0.736 62.880 62.100 0.072 0.000 1.116 212 T CB 0.094 69.000 68.868 0.064 0.000 0.878 212 T HN -0.152 nan 8.240 nan 0.000 0.509 213 S N 0.088 115.798 115.700 0.016 0.000 2.855 213 S HA 0.368 4.842 4.470 0.005 0.000 0.249 213 S C 1.031 175.634 174.600 0.005 0.000 1.033 213 S CA -0.525 57.681 58.200 0.011 0.000 1.038 213 S CB 0.467 63.676 63.200 0.016 0.000 0.960 213 S HN 0.281 nan 8.310 nan 0.000 0.548 214 L N 2.680 123.893 121.223 -0.017 0.000 2.043 214 L HA 0.123 4.466 4.340 0.005 0.000 0.212 214 L C 0.526 177.391 176.870 -0.007 0.000 1.075 214 L CA 1.795 56.620 54.840 -0.025 0.000 0.752 214 L CB -0.172 41.848 42.059 -0.065 0.000 0.891 214 L HN 0.537 nan 8.230 nan 0.000 0.432 215 I N -4.701 115.872 120.570 0.005 0.000 3.108 215 I HA 0.410 4.583 4.170 0.005 0.000 0.312 215 I C -0.430 175.759 176.117 0.120 0.000 1.095 215 I CA -1.046 60.307 61.300 0.089 0.000 1.000 215 I CB 1.418 39.469 38.000 0.086 0.000 1.229 215 I HN -0.160 nan 8.210 nan 0.000 0.454 216 N N 1.841 120.672 118.700 0.218 0.000 2.678 216 N HA 0.269 5.012 4.740 0.005 0.000 0.231 216 N C 0.283 175.775 175.510 -0.029 0.000 1.038 216 N CA -0.096 52.979 53.050 0.041 0.000 0.932 216 N CB 0.854 39.312 38.487 -0.049 0.000 1.176 216 N HN 0.675 nan 8.380 nan 0.000 0.511 217 S N 1.687 117.392 115.700 0.008 0.000 2.440 217 S HA -0.154 4.319 4.470 0.005 0.000 0.238 217 S C 1.774 176.333 174.600 -0.069 0.000 1.010 217 S CA 1.195 59.395 58.200 -0.000 0.000 0.972 217 S CB -0.060 63.145 63.200 0.008 0.000 0.774 217 S HN 0.730 nan 8.310 nan 0.000 0.501 218 A N 1.294 124.049 122.820 -0.107 0.000 2.067 218 A HA -0.043 4.281 4.320 0.005 0.000 0.219 218 A C 1.955 179.424 177.584 -0.192 0.000 1.158 218 A CA 1.078 53.044 52.037 -0.118 0.000 0.661 218 A CB -0.209 18.731 19.000 -0.100 0.000 0.801 218 A HN 0.435 nan 8.150 nan 0.000 0.452 219 K N -0.644 119.535 120.400 -0.368 0.000 2.393 219 K HA 0.260 4.583 4.320 0.005 0.000 0.193 219 K C -0.253 176.115 176.600 -0.386 0.000 1.026 219 K CA -0.260 55.697 56.287 -0.550 0.000 1.064 219 K CB -0.028 31.766 32.500 -1.177 0.000 0.833 219 K HN 0.405 nan 8.250 nan 0.000 0.521 220 L N 2.158 123.285 121.223 -0.160 0.000 2.525 220 L HA 0.061 4.404 4.340 0.005 0.000 0.278 220 L C 0.134 177.018 176.870 0.024 0.000 1.218 220 L CA 0.326 55.212 54.840 0.076 0.000 0.878 220 L CB 0.209 42.321 42.059 0.090 0.000 1.127 220 L HN 0.028 nan 8.230 nan 0.000 0.492 221 I N 2.940 123.544 120.570 0.057 0.000 2.406 221 I HA 0.356 4.530 4.170 0.005 0.000 0.290 221 I C 0.381 176.492 176.117 -0.009 0.000 0.999 221 I CA -0.632 60.670 61.300 0.004 0.000 1.124 221 I CB 1.816 39.824 38.000 0.013 0.000 1.289 221 I HN 0.632 nan 8.210 nan 0.000 0.441 222 A N 5.648 128.430 122.820 -0.062 0.000 2.492 222 A HA 0.241 4.565 4.320 0.005 0.000 0.254 222 A C -0.074 177.481 177.584 -0.049 0.000 1.091 222 A CA -0.096 51.906 52.037 -0.058 0.000 0.768 222 A CB -0.207 18.710 19.000 -0.139 0.000 1.028 222 A HN 0.821 nan 8.150 nan 0.000 0.498 223 c N 2.982 121.580 118.600 -0.004 0.000 2.463 223 c HA 0.509 5.082 4.570 0.005 0.000 0.380 223 c C 1.034 175.141 174.090 0.028 0.000 1.264 223 c CA -0.614 55.721 56.329 0.011 0.000 2.161 223 c CB 0.262 42.786 42.510 0.023 0.000 2.515 223 c HN 0.705 nan 8.230 nan 0.000 0.565 224 V N 0.000 119.933 119.914 0.031 0.000 2.409 224 V HA 0.000 4.123 4.120 0.005 0.000 0.244 224 V CA 0.000 62.329 62.300 0.048 0.000 1.235 224 V CB 0.000 31.847 31.823 0.039 0.000 1.184 224 V HN 0.000 nan 8.190 nan 0.000 0.556