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 3js3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKRKVQVKNI TIGEGRPKIC VPIIGKNKKD IIKEAKELKD ACLDIIEWRV DATA SEQUENCE DFFENVENIK EVKEVLYELR SYIHDIPLLF TFRSVVEGGE KLISRDYYTT DATA SEQUENCE LNKEISNTGL VDLIDVELFM GDEVIDEVVN FAHKKEVKVI ISNHDFNKTP DATA SEQUENCE KKEEIVSRLC RMQELGADLP KIAVMPQNEK DVLVLLEATN EMFKIYADRP DATA SEQUENCE IITMSMSGMG VISRLCGEIF GSALTFGAAK SVSAPGQISF KELNSVLNLL DATA SEQUENCE HKS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N 2.436 122.793 120.400 -0.071 0.000 2.149 2 K HA 0.489 4.801 4.320 -0.013 0.000 0.245 2 K C -0.566 176.008 176.600 -0.045 0.000 1.024 2 K CA -0.606 55.638 56.287 -0.071 0.000 0.899 2 K CB 0.458 32.886 32.500 -0.120 0.000 1.038 2 K HN 0.722 nan 8.250 nan 0.000 0.496 3 R N 0.754 121.233 120.500 -0.034 0.000 2.734 3 R HA 0.067 4.400 4.340 -0.013 0.000 0.266 3 R C -0.231 176.065 176.300 -0.006 0.000 1.044 3 R CA 0.388 56.477 56.100 -0.018 0.000 1.128 3 R CB 0.354 30.646 30.300 -0.013 0.000 1.010 3 R HN 0.557 nan 8.270 nan 0.000 0.461 4 K N 0.820 121.222 120.400 0.003 0.000 2.422 4 K HA 0.333 4.645 4.320 -0.013 0.000 0.251 4 K C -1.179 175.431 176.600 0.015 0.000 0.933 4 K CA -0.770 55.527 56.287 0.016 0.000 0.798 4 K CB 2.601 35.111 32.500 0.017 0.000 1.238 4 K HN 0.179 nan 8.250 nan 0.000 0.428 5 V N 3.089 123.017 119.914 0.023 0.000 2.318 5 V HA 0.123 4.235 4.120 -0.013 0.000 0.271 5 V C -0.272 175.834 176.094 0.019 0.000 1.030 5 V CA -0.531 61.784 62.300 0.024 0.000 0.844 5 V CB 0.963 32.808 31.823 0.037 0.000 1.015 5 V HN 0.638 nan 8.190 nan 0.000 0.460 6 Q N 4.611 124.419 119.800 0.014 0.000 2.294 6 Q HA 0.517 4.850 4.340 -0.013 0.000 0.257 6 Q C -0.705 175.301 176.000 0.010 0.000 0.955 6 Q CA -0.247 55.562 55.803 0.010 0.000 0.936 6 Q CB 1.568 30.309 28.738 0.006 0.000 1.188 6 Q HN 0.710 nan 8.270 nan 0.000 0.420 7 V N 1.810 121.729 119.914 0.007 0.000 2.380 7 V HA 0.572 4.685 4.120 -0.013 0.000 0.286 7 V C 0.022 176.115 176.094 -0.002 0.000 1.015 7 V CA -0.825 61.479 62.300 0.006 0.000 0.834 7 V CB 0.862 32.691 31.823 0.011 0.000 1.009 7 V HN 0.987 nan 8.190 nan 0.000 0.428 8 K N 2.812 123.209 120.400 -0.005 0.000 1.867 8 K HA -0.297 4.015 4.320 -0.013 0.000 0.140 8 K C 0.568 177.166 176.600 -0.004 0.000 1.408 8 K CA 2.072 58.353 56.287 -0.009 0.000 0.461 8 K CB -0.854 31.635 32.500 -0.018 0.000 0.594 8 K HN 0.793 nan 8.250 nan 0.000 0.888 9 N N 0.882 119.580 118.700 -0.003 0.000 2.449 9 N HA 0.134 4.866 4.740 -0.013 0.000 0.191 9 N C -0.451 175.056 175.510 -0.004 0.000 1.161 9 N CA 0.569 53.619 53.050 -0.000 0.000 0.863 9 N CB 0.054 38.542 38.487 0.003 0.000 0.980 9 N HN 0.192 nan 8.380 nan 0.000 0.458 10 I N 0.687 121.253 120.570 -0.006 0.000 2.354 10 I HA 0.200 4.363 4.170 -0.013 0.000 0.292 10 I C 0.016 176.130 176.117 -0.004 0.000 0.989 10 I CA -0.321 60.974 61.300 -0.009 0.000 1.188 10 I CB 1.158 39.149 38.000 -0.015 0.000 1.342 10 I HN -0.196 nan 8.210 nan 0.000 0.457 11 T N 7.380 121.932 114.554 -0.003 0.000 2.781 11 T HA 0.531 4.874 4.350 -0.013 0.000 0.305 11 T C 0.422 175.127 174.700 0.008 0.000 1.001 11 T CA -0.299 61.804 62.100 0.005 0.000 0.950 11 T CB 0.426 69.299 68.868 0.008 0.000 0.955 11 T HN 0.245 nan 8.240 nan 0.000 0.471 12 I N 2.596 123.174 120.570 0.013 0.000 2.371 12 I HA 0.452 4.614 4.170 -0.013 0.000 0.290 12 I C 1.337 177.477 176.117 0.039 0.000 1.028 12 I CA 0.234 61.546 61.300 0.021 0.000 1.345 12 I CB 0.851 38.864 38.000 0.021 0.000 1.407 12 I HN 0.918 nan 8.210 nan 0.000 0.501 13 G N 4.245 113.078 108.800 0.055 0.000 2.179 13 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.220 13 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.220 13 G C -0.074 174.881 174.900 0.091 0.000 0.990 13 G CA -0.375 44.779 45.100 0.090 0.000 0.646 13 G HN 0.654 nan 8.290 nan 0.000 0.517 14 E N 0.050 120.287 120.200 0.061 0.000 2.199 14 E HA 0.530 4.872 4.350 -0.013 0.000 0.269 14 E C 1.257 177.887 176.600 0.049 0.000 0.899 14 E CA 0.176 56.612 56.400 0.059 0.000 0.772 14 E CB 1.121 30.844 29.700 0.038 0.000 1.155 14 E HN 1.349 nan 8.360 nan 0.000 0.408 15 G N 4.203 113.053 108.800 0.083 0.000 2.611 15 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.301 15 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.301 15 G C 0.095 175.025 174.900 0.051 0.000 1.233 15 G CA 0.272 45.432 45.100 0.099 0.000 0.993 15 G HN 0.636 nan 8.290 nan 0.000 0.553 16 R N 1.712 122.135 120.500 -0.128 0.000 2.623 16 R HA 0.283 4.615 4.340 -0.013 0.000 0.271 16 R C -2.031 174.248 176.300 -0.034 0.000 1.043 16 R CA -0.839 55.198 56.100 -0.105 0.000 1.083 16 R CB 0.124 30.278 30.300 -0.243 0.000 0.974 16 R HN 0.245 nan 8.270 nan 0.000 0.436 17 P HA 0.015 nan 4.420 nan 0.000 0.269 17 P C -0.866 176.419 177.300 -0.026 0.000 1.209 17 P CA 0.181 63.281 63.100 -0.001 0.000 0.776 17 P CB 0.501 32.209 31.700 0.013 0.000 0.876 18 K N 2.483 122.859 120.400 -0.040 0.000 2.144 18 K HA 0.405 4.717 4.320 -0.013 0.000 0.270 18 K C 0.234 176.777 176.600 -0.094 0.000 1.005 18 K CA -0.436 55.814 56.287 -0.062 0.000 0.932 18 K CB 0.643 33.104 32.500 -0.065 0.000 1.021 18 K HN 0.438 nan 8.250 nan 0.000 0.462 19 I N 1.585 122.105 120.570 -0.083 0.000 2.315 19 I HA 0.114 4.276 4.170 -0.013 0.000 0.291 19 I C 0.049 176.066 176.117 -0.166 0.000 1.006 19 I CA -0.713 60.532 61.300 -0.092 0.000 1.265 19 I CB 1.194 39.194 38.000 0.001 0.000 1.387 19 I HN 0.407 nan 8.210 nan 0.000 0.475 20 C N 7.699 126.827 119.300 -0.288 0.000 2.351 20 C HA 0.727 5.180 4.460 -0.013 0.000 0.326 20 C C -0.192 174.693 174.990 -0.174 0.000 1.272 20 C CA -0.226 58.594 59.018 -0.331 0.000 1.650 20 C CB 0.691 28.014 27.740 -0.695 0.000 2.257 20 C HN 0.569 nan 8.230 nan 0.000 0.505 21 V N 8.368 128.204 119.914 -0.130 0.000 2.487 21 V HA 0.503 4.615 4.120 -0.013 0.000 0.298 21 V C -2.226 173.862 176.094 -0.011 0.000 1.028 21 V CA -1.271 60.970 62.300 -0.098 0.000 0.860 21 V CB 1.916 33.505 31.823 -0.389 0.000 0.991 21 V HN 0.782 nan 8.190 nan 0.000 0.427 22 P HA 0.501 nan 4.420 nan 0.000 0.286 22 P C -0.798 176.520 177.300 0.031 0.000 1.261 22 P CA -0.388 62.767 63.100 0.092 0.000 0.821 22 P CB 1.053 32.828 31.700 0.125 0.000 1.013 23 I N 3.784 124.394 120.570 0.067 0.000 2.378 23 I HA 0.333 4.495 4.170 -0.013 0.000 0.291 23 I C 1.062 177.237 176.117 0.097 0.000 0.992 23 I CA -0.498 60.821 61.300 0.032 0.000 1.154 23 I CB 1.169 39.162 38.000 -0.012 0.000 1.315 23 I HN 0.341 nan 8.210 nan 0.000 0.448 24 I N 2.661 123.198 120.570 -0.056 0.000 3.817 24 I HA 0.440 4.602 4.170 -0.013 0.000 0.325 24 I C 0.739 176.760 176.117 -0.160 0.000 1.550 24 I CA -0.491 60.658 61.300 -0.251 0.000 1.100 24 I CB 0.361 37.843 38.000 -0.865 0.000 1.216 24 I HN 0.492 nan 8.210 nan 0.000 0.481 25 G N 1.466 110.282 108.800 0.026 0.000 2.491 25 G HA2 0.120 4.072 3.960 -0.013 0.000 0.238 25 G HA3 0.120 4.072 3.960 -0.013 0.000 0.238 25 G C 0.402 175.449 174.900 0.245 0.000 1.277 25 G CA -0.313 44.834 45.100 0.079 0.000 0.851 25 G HN 0.365 nan 8.290 nan 0.000 0.573 26 K N 0.369 120.896 120.400 0.211 0.000 2.305 26 K HA 0.008 4.320 4.320 -0.013 0.000 0.199 26 K C 0.595 177.388 176.600 0.322 0.000 1.047 26 K CA 0.810 57.256 56.287 0.264 0.000 0.976 26 K CB 0.098 32.691 32.500 0.155 0.000 0.765 26 K HN 0.746 nan 8.250 nan 0.000 0.474 27 N N -1.196 117.694 118.700 0.315 0.000 2.697 27 N HA 0.065 4.797 4.740 -0.013 0.000 0.272 27 N C 0.016 175.735 175.510 0.348 0.000 1.381 27 N CA -0.858 52.411 53.050 0.366 0.000 0.797 27 N CB 0.953 39.548 38.487 0.180 0.000 1.523 27 N HN -0.325 nan 8.380 nan 0.000 0.518 28 K N 0.314 120.930 120.400 0.359 0.000 2.063 28 K HA -0.104 4.208 4.320 -0.013 0.000 0.208 28 K C 1.019 177.644 176.600 0.042 0.000 1.048 28 K CA 1.479 57.856 56.287 0.151 0.000 0.928 28 K CB -0.099 32.499 32.500 0.163 0.000 0.713 28 K HN 0.541 nan 8.250 nan 0.000 0.442 29 K N 0.314 120.750 120.400 0.060 0.000 2.057 29 K HA -0.146 4.166 4.320 -0.013 0.000 0.207 29 K C 1.781 178.368 176.600 -0.021 0.000 1.049 29 K CA 1.797 58.090 56.287 0.011 0.000 0.931 29 K CB -0.090 32.425 32.500 0.024 0.000 0.714 29 K HN 0.199 nan 8.250 nan 0.000 0.440 30 D N 0.858 121.263 120.400 0.009 0.000 2.117 30 D HA -0.088 4.545 4.640 -0.013 0.000 0.198 30 D C 1.841 178.106 176.300 -0.057 0.000 0.982 30 D CA 0.901 54.894 54.000 -0.011 0.000 0.828 30 D CB -0.134 40.682 40.800 0.027 0.000 0.967 30 D HN 0.120 nan 8.370 nan 0.000 0.464 31 I N 0.638 121.167 120.570 -0.068 0.000 2.226 31 I HA -0.229 3.934 4.170 -0.013 0.000 0.245 31 I C 1.981 177.957 176.117 -0.235 0.000 1.100 31 I CA 0.587 61.781 61.300 -0.178 0.000 1.374 31 I CB -0.041 37.779 38.000 -0.300 0.000 1.057 31 I HN 0.014 nan 8.210 nan 0.000 0.413 32 I N 0.658 121.095 120.570 -0.223 0.000 2.315 32 I HA -0.232 3.931 4.170 -0.013 0.000 0.248 32 I C 2.417 178.334 176.117 -0.332 0.000 1.117 32 I CA 1.455 62.567 61.300 -0.312 0.000 1.404 32 I CB -1.196 36.644 38.000 -0.267 0.000 1.071 32 I HN 0.238 nan 8.210 nan 0.000 0.419 33 K N 0.850 121.125 120.400 -0.208 0.000 2.009 33 K HA -0.219 4.093 4.320 -0.013 0.000 0.210 33 K C 2.010 178.517 176.600 -0.155 0.000 1.049 33 K CA 1.769 57.957 56.287 -0.164 0.000 0.929 33 K CB -0.120 32.324 32.500 -0.094 0.000 0.714 33 K HN 0.383 nan 8.250 nan 0.000 0.440 34 E N 0.161 120.280 120.200 -0.135 0.000 2.085 34 E HA -0.207 4.135 4.350 -0.013 0.000 0.194 34 E C 2.010 178.530 176.600 -0.135 0.000 0.994 34 E CA 1.092 57.425 56.400 -0.112 0.000 0.801 34 E CB -0.145 29.495 29.700 -0.100 0.000 0.743 34 E HN 0.342 nan 8.360 nan 0.000 0.453 35 A N 1.644 124.351 122.820 -0.189 0.000 1.908 35 A HA -0.248 4.064 4.320 -0.013 0.000 0.218 35 A C 1.942 179.432 177.584 -0.156 0.000 1.181 35 A CA 1.631 53.560 52.037 -0.180 0.000 0.627 35 A CB -0.341 18.529 19.000 -0.216 0.000 0.818 35 A HN 0.064 nan 8.150 nan 0.000 0.445 36 K N -0.409 119.851 120.400 -0.235 0.000 2.283 36 K HA -0.096 4.217 4.320 -0.013 0.000 0.202 36 K C 1.760 178.325 176.600 -0.059 0.000 1.048 36 K CA 1.325 57.514 56.287 -0.164 0.000 0.948 36 K CB -0.068 32.286 32.500 -0.244 0.000 0.742 36 K HN 0.614 nan 8.250 nan 0.000 0.458 37 E N 0.328 120.495 120.200 -0.054 0.000 2.230 37 E HA -0.040 4.302 4.350 -0.013 0.000 0.192 37 E C 1.612 178.230 176.600 0.029 0.000 0.987 37 E CA 0.583 56.986 56.400 0.004 0.000 0.841 37 E CB 0.220 29.932 29.700 0.020 0.000 0.783 37 E HN 0.269 nan 8.360 nan 0.000 0.481 38 L N 0.990 122.196 121.223 -0.028 0.000 2.477 38 L HA 0.015 4.347 4.340 -0.013 0.000 0.220 38 L C 2.371 179.219 176.870 -0.037 0.000 1.106 38 L CA 0.237 55.034 54.840 -0.071 0.000 0.851 38 L CB -0.226 41.731 42.059 -0.170 0.000 0.994 38 L HN 0.035 nan 8.230 nan 0.000 0.462 39 K N 0.077 120.474 120.400 -0.004 0.000 2.044 39 K HA -0.208 4.104 4.320 -0.013 0.000 0.210 39 K C 0.633 177.253 176.600 0.034 0.000 1.049 39 K CA 2.022 58.324 56.287 0.026 0.000 0.927 39 K CB -0.267 32.274 32.500 0.069 0.000 0.713 39 K HN 0.179 nan 8.250 nan 0.000 0.443 40 D N 0.719 121.146 120.400 0.045 0.000 2.349 40 D HA 0.208 4.840 4.640 -0.013 0.000 0.214 40 D C 0.357 176.697 176.300 0.067 0.000 1.063 40 D CA 0.237 54.267 54.000 0.050 0.000 0.847 40 D CB 0.487 41.316 40.800 0.049 0.000 0.933 40 D HN 0.419 nan 8.370 nan 0.000 0.513 41 A N 0.044 122.917 122.820 0.087 0.000 2.327 41 A HA 0.122 4.434 4.320 -0.013 0.000 0.255 41 A C 0.679 178.364 177.584 0.168 0.000 1.099 41 A CA -0.318 51.825 52.037 0.177 0.000 0.801 41 A CB 0.433 19.613 19.000 0.300 0.000 1.062 41 A HN 0.342 nan 8.150 nan 0.000 0.496 42 C N 1.982 121.451 119.300 0.282 0.000 3.025 42 C HA 0.506 4.958 4.460 -0.013 0.000 0.547 42 C C -0.212 174.922 174.990 0.241 0.000 1.058 42 C CA -0.111 59.033 59.018 0.211 0.000 1.164 42 C CB -3.274 24.567 27.740 0.168 0.000 1.405 42 C HN 0.655 nan 8.230 nan 0.000 0.610 43 L N 0.155 121.435 121.223 0.094 0.000 2.403 43 L HA 0.780 5.112 4.340 -0.013 0.000 0.253 43 L C -0.013 176.837 176.870 -0.033 0.000 1.045 43 L CA -0.134 54.705 54.840 -0.003 0.000 0.845 43 L CB 0.778 42.710 42.059 -0.212 0.000 1.447 43 L HN -0.030 nan 8.230 nan 0.000 0.411 44 D N 0.134 120.500 120.400 -0.056 0.000 2.525 44 D HA 0.378 5.011 4.640 -0.013 0.000 0.248 44 D C 0.201 176.462 176.300 -0.064 0.000 1.000 44 D CA 1.276 55.244 54.000 -0.052 0.000 0.923 44 D CB 1.298 42.066 40.800 -0.053 0.000 1.101 44 D HN 0.429 nan 8.370 nan 0.000 0.493 45 I N 1.249 121.764 120.570 -0.092 0.000 2.647 45 I HA 0.332 4.494 4.170 -0.013 0.000 0.295 45 I C -0.688 175.375 176.117 -0.090 0.000 1.078 45 I CA -0.771 60.481 61.300 -0.081 0.000 1.048 45 I CB 3.105 41.050 38.000 -0.092 0.000 1.239 45 I HN -0.315 nan 8.210 nan 0.000 0.421 46 I N 4.256 124.798 120.570 -0.047 0.000 2.377 46 I HA 0.285 4.447 4.170 -0.013 0.000 0.293 46 I C -0.046 176.103 176.117 0.052 0.000 0.987 46 I CA -0.375 60.907 61.300 -0.030 0.000 1.185 46 I CB 1.643 39.621 38.000 -0.036 0.000 1.341 46 I HN 0.604 nan 8.210 nan 0.000 0.455 47 E N 6.213 126.469 120.200 0.093 0.000 2.133 47 E HA 0.133 4.475 4.350 -0.013 0.000 0.274 47 E C -1.587 175.153 176.600 0.232 0.000 0.930 47 E CA -0.759 55.750 56.400 0.181 0.000 0.770 47 E CB 1.177 31.031 29.700 0.257 0.000 1.104 47 E HN 0.496 nan 8.360 nan 0.000 0.403 48 W N 6.746 128.056 121.300 0.018 0.000 2.311 48 W HA 0.272 4.924 4.660 -0.014 0.000 0.317 48 W C -0.689 175.773 176.519 -0.096 0.000 1.065 48 W CA -1.312 56.020 57.345 -0.022 0.000 1.364 48 W CB 0.658 30.124 29.460 0.011 0.000 1.233 48 W HN 0.448 nan 8.180 nan 0.000 0.409 49 R N 5.588 126.170 120.500 0.137 0.000 2.893 49 R HA 0.047 4.379 4.340 -0.013 0.000 0.243 49 R C 1.107 177.270 176.300 -0.228 0.000 1.481 49 R CA -0.115 55.954 56.100 -0.052 0.000 1.250 49 R CB 0.376 30.808 30.300 0.220 0.000 1.213 49 R HN 0.593 nan 8.270 nan 0.000 0.609 50 V N 2.583 122.003 119.914 -0.824 0.000 2.720 50 V HA -0.203 3.909 4.120 -0.013 0.000 0.256 50 V C 1.673 177.604 176.094 -0.272 0.000 1.082 50 V CA 2.154 63.937 62.300 -0.862 0.000 1.101 50 V CB -0.213 30.814 31.823 -1.326 0.000 0.693 50 V HN 0.646 nan 8.190 nan 0.000 0.479 51 D N -0.930 119.163 120.400 -0.512 0.000 2.265 51 D HA -0.259 4.374 4.640 -0.013 0.000 0.208 51 D C 1.778 177.853 176.300 -0.376 0.000 0.977 51 D CA 1.299 54.864 54.000 -0.724 0.000 0.871 51 D CB -0.476 39.502 40.800 -1.370 0.000 0.925 51 D HN 0.553 nan 8.370 nan 0.000 0.485 52 F N 0.090 119.975 119.950 -0.107 0.000 2.615 52 F HA 0.134 4.653 4.527 -0.013 0.000 0.297 52 F C 0.874 176.776 175.800 0.171 0.000 1.124 52 F CA -0.260 57.754 58.000 0.022 0.000 1.451 52 F CB -0.275 38.755 39.000 0.049 0.000 1.103 52 F HN -0.189 nan 8.300 nan 0.000 0.569 53 F N 1.944 122.020 119.950 0.209 0.000 2.506 53 F HA 0.103 4.624 4.527 -0.011 0.000 0.371 53 F C 1.410 177.310 175.800 0.168 0.000 1.078 53 F CA -0.853 57.291 58.000 0.241 0.000 1.195 53 F CB 0.334 39.528 39.000 0.324 0.000 1.099 53 F HN 0.029 nan 8.300 nan 0.000 0.548 54 E N 2.722 122.783 120.200 -0.232 0.000 2.110 54 E HA -0.218 4.124 4.350 -0.013 0.000 0.193 54 E C 0.744 177.132 176.600 -0.353 0.000 0.988 54 E CA 1.247 57.508 56.400 -0.232 0.000 0.804 54 E CB -0.024 29.575 29.700 -0.167 0.000 0.745 54 E HN 0.562 nan 8.360 nan 0.000 0.458 55 N N 0.735 118.953 118.700 -0.803 0.000 2.375 55 N HA -0.028 4.704 4.740 -0.013 0.000 0.220 55 N C 1.044 176.440 175.510 -0.189 0.000 1.170 55 N CA 0.030 52.772 53.050 -0.513 0.000 0.833 55 N CB 0.661 38.856 38.487 -0.486 0.000 1.069 55 N HN -0.008 nan 8.380 nan 0.000 0.479 56 V N 0.518 120.428 119.914 -0.006 0.000 2.568 56 V HA -0.203 3.910 4.120 -0.013 0.000 0.253 56 V C 1.464 177.738 176.094 0.300 0.000 1.072 56 V CA 1.788 64.294 62.300 0.343 0.000 1.084 56 V CB -0.107 31.956 31.823 0.400 0.000 0.676 56 V HN 0.308 nan 8.190 nan 0.000 0.469 57 E N 0.167 120.406 120.200 0.065 0.000 2.482 57 E HA -0.032 4.310 4.350 -0.013 0.000 0.196 57 E C 0.577 177.083 176.600 -0.157 0.000 1.047 57 E CA 0.058 56.315 56.400 -0.239 0.000 0.869 57 E CB -0.052 29.457 29.700 -0.318 0.000 0.836 57 E HN 0.528 nan 8.360 nan 0.000 0.520 58 N N 1.349 120.081 118.700 0.053 0.000 2.609 58 N HA 0.023 4.755 4.740 -0.013 0.000 0.234 58 N C 0.417 176.057 175.510 0.217 0.000 1.001 58 N CA -0.145 52.963 53.050 0.098 0.000 0.926 58 N CB 0.786 39.318 38.487 0.076 0.000 1.130 58 N HN -0.032 nan 8.380 nan 0.000 0.510 59 I N 3.507 124.219 120.570 0.237 0.000 2.335 59 I HA -0.204 3.958 4.170 -0.013 0.000 0.251 59 I C 1.702 177.924 176.117 0.175 0.000 1.129 59 I CA 1.475 62.909 61.300 0.223 0.000 1.402 59 I CB 0.159 38.265 38.000 0.176 0.000 1.069 59 I HN 0.383 nan 8.210 nan 0.000 0.424 60 K N 0.378 120.873 120.400 0.159 0.000 2.148 60 K HA -0.126 4.186 4.320 -0.013 0.000 0.204 60 K C 2.010 178.728 176.600 0.198 0.000 1.050 60 K CA 1.302 57.684 56.287 0.159 0.000 0.942 60 K CB -0.412 32.169 32.500 0.135 0.000 0.724 60 K HN 0.520 nan 8.250 nan 0.000 0.446 61 E N 0.353 120.696 120.200 0.239 0.000 2.152 61 E HA -0.071 4.272 4.350 -0.013 0.000 0.192 61 E C 1.956 178.807 176.600 0.418 0.000 0.983 61 E CA 0.463 57.059 56.400 0.327 0.000 0.818 61 E CB 0.141 30.047 29.700 0.343 0.000 0.758 61 E HN -0.065 nan 8.360 nan 0.000 0.467 62 V N 1.224 121.390 119.914 0.419 0.000 2.307 62 V HA -0.248 3.865 4.120 -0.013 0.000 0.245 62 V C 2.239 178.464 176.094 0.219 0.000 1.045 62 V CA 1.696 64.232 62.300 0.393 0.000 1.024 62 V CB -0.287 31.741 31.823 0.340 0.000 0.651 62 V HN 0.099 nan 8.190 nan 0.000 0.449 63 K N 0.381 120.839 120.400 0.096 0.000 2.026 63 K HA -0.195 4.118 4.320 -0.013 0.000 0.208 63 K C 2.100 178.573 176.600 -0.212 0.000 1.048 63 K CA 1.748 57.958 56.287 -0.129 0.000 0.929 63 K CB -0.244 32.238 32.500 -0.029 0.000 0.713 63 K HN 0.553 nan 8.250 nan 0.000 0.439 64 E N -0.457 119.803 120.200 0.099 0.000 2.118 64 E HA -0.178 4.164 4.350 -0.013 0.000 0.195 64 E C 1.898 178.558 176.600 0.101 0.000 0.992 64 E CA 1.337 57.870 56.400 0.221 0.000 0.804 64 E CB 0.003 29.840 29.700 0.228 0.000 0.741 64 E HN 0.066 nan 8.360 nan 0.000 0.458 65 V N 1.236 121.156 119.914 0.010 0.000 2.343 65 V HA -0.242 3.870 4.120 -0.013 0.000 0.247 65 V C 2.245 178.209 176.094 -0.216 0.000 1.051 65 V CA 1.253 63.460 62.300 -0.155 0.000 1.036 65 V CB -0.377 31.194 31.823 -0.421 0.000 0.654 65 V HN 0.231 nan 8.190 nan 0.000 0.451 66 L N -0.520 120.582 121.223 -0.201 0.000 2.012 66 L HA -0.187 4.145 4.340 -0.013 0.000 0.210 66 L C 2.356 179.140 176.870 -0.143 0.000 1.073 66 L CA 2.147 56.864 54.840 -0.206 0.000 0.748 66 L CB -0.986 40.953 42.059 -0.200 0.000 0.891 66 L HN 0.391 nan 8.230 nan 0.000 0.431 67 Y N -0.216 120.091 120.300 0.013 0.000 2.181 67 Y HA -0.225 4.317 4.550 -0.013 0.000 0.288 67 Y C 2.712 178.621 175.900 0.014 0.000 1.146 67 Y CA 1.587 59.698 58.100 0.017 0.000 1.164 67 Y CB -0.698 37.776 38.460 0.024 0.000 0.982 67 Y HN 0.378 nan 8.280 nan 0.000 0.515 68 E N -0.046 120.249 120.200 0.160 0.000 2.072 68 E HA -0.179 4.163 4.350 -0.013 0.000 0.190 68 E C 2.091 178.786 176.600 0.158 0.000 0.982 68 E CA 0.704 57.186 56.400 0.136 0.000 0.803 68 E CB -0.238 29.538 29.700 0.127 0.000 0.755 68 E HN 0.306 nan 8.360 nan 0.000 0.453 69 L N 1.364 122.610 121.223 0.038 0.000 2.012 69 L HA -0.182 4.151 4.340 -0.013 0.000 0.210 69 L C 2.257 179.175 176.870 0.081 0.000 1.073 69 L CA 1.703 56.544 54.840 0.001 0.000 0.748 69 L CB -0.432 41.497 42.059 -0.218 0.000 0.891 69 L HN 0.040 nan 8.230 nan 0.000 0.431 70 R N -0.412 120.123 120.500 0.058 0.000 2.105 70 R HA -0.089 4.243 4.340 -0.013 0.000 0.239 70 R C 2.269 178.629 176.300 0.100 0.000 1.135 70 R CA 1.403 57.552 56.100 0.082 0.000 0.967 70 R CB -1.244 29.112 30.300 0.094 0.000 0.861 70 R HN 0.451 nan 8.270 nan 0.000 0.442 71 S N 0.195 115.920 115.700 0.043 0.000 2.440 71 S HA -0.143 4.319 4.470 -0.013 0.000 0.240 71 S C 1.431 175.883 174.600 -0.246 0.000 1.014 71 S CA 1.259 59.388 58.200 -0.118 0.000 0.980 71 S CB -0.208 62.850 63.200 -0.235 0.000 0.775 71 S HN 0.396 nan 8.310 nan 0.000 0.499 72 Y N 0.435 120.743 120.300 0.013 0.000 2.522 72 Y HA 0.377 4.918 4.550 -0.015 0.000 0.277 72 Y C 1.301 177.207 175.900 0.010 0.000 1.104 72 Y CA -0.109 57.991 58.100 0.000 0.000 1.260 72 Y CB 0.226 38.670 38.460 -0.027 0.000 1.151 72 Y HN 0.236 nan 8.280 nan 0.000 0.539 73 I N -2.558 118.104 120.570 0.153 0.000 2.997 73 I HA 0.270 4.432 4.170 -0.013 0.000 0.329 73 I C 1.278 177.447 176.117 0.085 0.000 1.367 73 I CA -0.278 61.077 61.300 0.091 0.000 0.902 73 I CB -0.118 37.907 38.000 0.041 0.000 2.104 73 I HN 0.182 nan 8.210 nan 0.000 0.581 74 H N 2.445 121.523 119.070 0.013 0.000 2.290 74 H HA -0.155 4.392 4.556 -0.015 0.000 0.298 74 H C 0.620 175.953 175.328 0.009 0.000 1.087 74 H CA 2.495 58.547 56.048 0.007 0.000 1.291 74 H CB 0.472 30.231 29.762 -0.005 0.000 1.369 74 H HN 0.552 nan 8.280 nan 0.000 0.492 75 D N 0.277 120.724 120.400 0.077 0.000 2.339 75 D HA 0.142 4.775 4.640 -0.013 0.000 0.217 75 D C 0.433 176.726 176.300 -0.012 0.000 1.050 75 D CA 0.058 54.064 54.000 0.010 0.000 0.856 75 D CB 0.456 41.311 40.800 0.092 0.000 0.922 75 D HN 0.330 nan 8.370 nan 0.000 0.518 76 I N 2.356 122.922 120.570 -0.006 0.000 2.371 76 I HA 0.146 4.308 4.170 -0.013 0.000 0.290 76 I C -2.101 174.003 176.117 -0.021 0.000 1.028 76 I CA -2.031 59.262 61.300 -0.013 0.000 1.345 76 I CB 0.934 38.927 38.000 -0.011 0.000 1.407 76 I HN -0.373 nan 8.210 nan 0.000 0.501 77 P HA 0.014 nan 4.420 nan 0.000 0.264 77 P C -0.868 176.438 177.300 0.009 0.000 1.183 77 P CA -0.063 63.032 63.100 -0.008 0.000 0.763 77 P CB 0.495 32.190 31.700 -0.008 0.000 0.807 78 L N 4.630 125.874 121.223 0.034 0.000 2.376 78 L HA 0.507 4.839 4.340 -0.013 0.000 0.275 78 L C -1.357 175.588 176.870 0.125 0.000 0.987 78 L CA -0.886 54.002 54.840 0.079 0.000 0.828 78 L CB 1.504 43.616 42.059 0.088 0.000 1.249 78 L HN 0.120 nan 8.230 nan 0.000 0.409 79 L N 5.444 126.758 121.223 0.150 0.000 2.264 79 L HA 0.522 4.854 4.340 -0.013 0.000 0.289 79 L C -1.384 175.640 176.870 0.256 0.000 1.044 79 L CA 0.079 55.028 54.840 0.181 0.000 0.807 79 L CB 0.956 43.110 42.059 0.158 0.000 1.192 79 L HN 0.594 nan 8.230 nan 0.000 0.425 80 F N 4.532 124.538 119.950 0.093 0.000 2.385 80 F HA 0.609 5.127 4.527 -0.015 0.000 0.360 80 F C -0.366 175.441 175.800 0.011 0.000 1.122 80 F CA -0.001 58.033 58.000 0.056 0.000 1.090 80 F CB 1.034 40.044 39.000 0.017 0.000 1.150 80 F HN 0.550 nan 8.300 nan 0.000 0.472 81 T N 7.493 121.772 114.554 -0.460 0.000 2.840 81 T HA 0.284 4.626 4.350 -0.013 0.000 0.287 81 T C -1.391 173.011 174.700 -0.496 0.000 0.991 81 T CA -0.324 61.585 62.100 -0.318 0.000 0.964 81 T CB 0.731 69.531 68.868 -0.114 0.000 0.954 81 T HN 0.445 nan 8.240 nan 0.000 0.438 82 F N 4.119 123.808 119.950 -0.436 0.000 2.332 82 F HA 0.642 5.161 4.527 -0.013 0.000 0.368 82 F C 0.176 175.928 175.800 -0.081 0.000 1.110 82 F CA -1.126 56.688 58.000 -0.310 0.000 1.087 82 F CB 0.574 39.436 39.000 -0.230 0.000 1.235 82 F HN 0.311 nan 8.300 nan 0.000 0.470 83 R N 4.343 124.552 120.500 -0.485 0.000 2.202 83 R HA 0.312 4.644 4.340 -0.013 0.000 0.334 83 R C -0.302 175.776 176.300 -0.370 0.000 1.036 83 R CA -0.230 55.685 56.100 -0.307 0.000 0.878 83 R CB 0.478 30.563 30.300 -0.357 0.000 1.067 83 R HN 0.700 nan 8.270 nan 0.000 0.457 84 S N 2.250 117.935 115.700 -0.026 0.000 2.600 84 S HA 0.064 4.526 4.470 -0.013 0.000 0.265 84 S C 1.218 175.758 174.600 -0.100 0.000 1.325 84 S CA -0.601 57.635 58.200 0.061 0.000 1.002 84 S CB 1.260 64.500 63.200 0.066 0.000 0.921 84 S HN 0.347 nan 8.310 nan 0.000 0.554 85 V N 1.767 121.642 119.914 -0.065 0.000 2.490 85 V HA -0.147 3.965 4.120 -0.013 0.000 0.250 85 V C 2.436 178.456 176.094 -0.123 0.000 1.061 85 V CA 1.700 63.928 62.300 -0.120 0.000 1.064 85 V CB -1.087 30.690 31.823 -0.076 0.000 0.670 85 V HN 0.810 nan 8.190 nan 0.000 0.461 86 V N 0.011 119.881 119.914 -0.072 0.000 2.594 86 V HA -0.180 3.933 4.120 -0.013 0.000 0.253 86 V C 1.583 177.640 176.094 -0.062 0.000 1.069 86 V CA 1.640 63.911 62.300 -0.049 0.000 1.082 86 V CB -0.666 31.157 31.823 -0.001 0.000 0.680 86 V HN 0.671 nan 8.190 nan 0.000 0.469 87 E N -0.617 119.527 120.200 -0.092 0.000 2.869 87 E HA 0.435 4.777 4.350 -0.013 0.000 0.207 87 E C 1.194 177.662 176.600 -0.220 0.000 0.986 87 E CA 0.538 56.899 56.400 -0.066 0.000 1.131 87 E CB 0.774 30.473 29.700 -0.003 0.000 1.098 87 E HN 0.533 nan 8.360 nan 0.000 0.459 88 G N 0.655 109.222 108.800 -0.389 0.000 2.231 88 G HA2 -0.205 3.748 3.960 -0.013 0.000 0.206 88 G HA3 -0.205 3.748 3.960 -0.013 0.000 0.206 88 G C 0.594 175.255 174.900 -0.398 0.000 0.996 88 G CA -0.447 44.338 45.100 -0.525 0.000 0.645 88 G HN 0.468 nan 8.290 nan 0.000 0.498 89 G N -0.505 108.069 108.800 -0.377 0.000 2.562 89 G HA2 0.529 4.481 3.960 -0.013 0.000 0.275 89 G HA3 0.529 4.481 3.960 -0.013 0.000 0.275 89 G C 0.421 175.093 174.900 -0.380 0.000 1.196 89 G CA 0.065 44.883 45.100 -0.469 0.000 0.908 89 G HN 0.092 nan 8.290 nan 0.000 0.524 90 E N -0.677 119.269 120.200 -0.425 0.000 2.526 90 E HA 0.090 4.433 4.350 -0.013 0.000 0.208 90 E C 0.163 176.654 176.600 -0.182 0.000 0.997 90 E CA -0.078 56.163 56.400 -0.266 0.000 0.961 90 E CB 0.881 30.440 29.700 -0.235 0.000 1.030 90 E HN 0.147 nan 8.360 nan 0.000 0.483 91 K N 1.754 122.043 120.400 -0.184 0.000 2.339 91 K HA 0.247 4.560 4.320 -0.013 0.000 0.264 91 K C -0.736 175.942 176.600 0.130 0.000 0.986 91 K CA -0.990 55.285 56.287 -0.019 0.000 0.866 91 K CB 0.960 33.473 32.500 0.023 0.000 1.103 91 K HN 0.030 nan 8.250 nan 0.000 0.441 92 L N 6.942 128.216 121.223 0.084 0.000 2.331 92 L HA 0.476 4.808 4.340 -0.013 0.000 0.278 92 L C -0.214 176.722 176.870 0.110 0.000 1.106 92 L CA 0.054 54.949 54.840 0.091 0.000 0.824 92 L CB 0.193 42.268 42.059 0.027 0.000 1.142 92 L HN 0.626 nan 8.230 nan 0.000 0.443 93 I N 0.887 121.520 120.570 0.104 0.000 3.191 93 I HA 0.687 4.849 4.170 -0.013 0.000 0.313 93 I C -0.320 175.815 176.117 0.029 0.000 1.193 93 I CA -0.808 60.520 61.300 0.048 0.000 0.968 93 I CB 2.068 40.071 38.000 0.005 0.000 1.262 93 I HN 0.642 nan 8.210 nan 0.000 0.456 94 S N 1.847 117.572 115.700 0.041 0.000 2.592 94 S HA 0.322 4.784 4.470 -0.013 0.000 0.271 94 S C 0.948 175.574 174.600 0.042 0.000 1.326 94 S CA -0.400 57.820 58.200 0.033 0.000 1.024 94 S CB 1.632 64.854 63.200 0.037 0.000 0.921 94 S HN 0.940 nan 8.310 nan 0.000 0.527 95 R N 0.551 121.057 120.500 0.011 0.000 2.127 95 R HA -0.174 4.158 4.340 -0.013 0.000 0.238 95 R C 1.455 177.790 176.300 0.059 0.000 1.134 95 R CA 1.885 57.986 56.100 0.003 0.000 0.975 95 R CB -0.433 29.854 30.300 -0.021 0.000 0.865 95 R HN 0.848 nan 8.270 nan 0.000 0.447 96 D N -0.567 119.864 120.400 0.050 0.000 2.103 96 D HA -0.193 4.439 4.640 -0.013 0.000 0.199 96 D C 1.571 177.906 176.300 0.058 0.000 0.978 96 D CA 1.026 55.054 54.000 0.046 0.000 0.829 96 D CB -0.217 40.607 40.800 0.039 0.000 0.981 96 D HN 0.332 nan 8.370 nan 0.000 0.464 97 Y N -0.215 120.062 120.300 -0.038 0.000 2.352 97 Y HA -0.247 4.295 4.550 -0.012 0.000 0.292 97 Y C 2.153 177.992 175.900 -0.102 0.000 1.136 97 Y CA 1.226 59.281 58.100 -0.074 0.000 1.227 97 Y CB -0.240 38.168 38.460 -0.087 0.000 0.991 97 Y HN 0.003 nan 8.280 nan 0.000 0.545 98 Y N 0.354 120.493 120.300 -0.269 0.000 2.181 98 Y HA -0.249 4.294 4.550 -0.013 0.000 0.288 98 Y C 2.355 178.093 175.900 -0.271 0.000 1.146 98 Y CA 2.322 60.212 58.100 -0.350 0.000 1.164 98 Y CB -0.582 37.742 38.460 -0.228 0.000 0.982 98 Y HN 0.035 nan 8.280 nan 0.000 0.515 99 T N -0.715 113.802 114.554 -0.062 0.000 2.737 99 T HA -0.148 4.195 4.350 -0.013 0.000 0.265 99 T C 1.751 176.290 174.700 -0.269 0.000 1.038 99 T CA 1.998 64.022 62.100 -0.127 0.000 1.144 99 T CB -0.569 68.279 68.868 -0.033 0.000 0.866 99 T HN 0.383 nan 8.240 nan 0.000 0.434 100 T N 2.602 116.991 114.554 -0.275 0.000 2.746 100 T HA -0.062 4.281 4.350 -0.013 0.000 0.267 100 T C 1.902 176.347 174.700 -0.425 0.000 1.039 100 T CA 0.933 62.847 62.100 -0.310 0.000 1.142 100 T CB -0.500 68.243 68.868 -0.208 0.000 0.866 100 T HN 0.111 nan 8.240 nan 0.000 0.444 101 L N 1.945 122.781 121.223 -0.644 0.000 2.042 101 L HA -0.072 4.260 4.340 -0.013 0.000 0.210 101 L C 1.995 178.626 176.870 -0.397 0.000 1.076 101 L CA 1.759 56.229 54.840 -0.617 0.000 0.749 101 L CB -0.734 40.863 42.059 -0.769 0.000 0.893 101 L HN 0.158 nan 8.230 nan 0.000 0.432 102 N N -0.421 118.049 118.700 -0.383 0.000 2.216 102 N HA -0.142 4.590 4.740 -0.013 0.000 0.183 102 N C 1.751 177.122 175.510 -0.232 0.000 1.017 102 N CA 1.216 54.102 53.050 -0.273 0.000 0.861 102 N CB -0.044 38.270 38.487 -0.288 0.000 0.986 102 N HN 0.479 nan 8.380 nan 0.000 0.428 103 K N 1.050 121.275 120.400 -0.292 0.000 2.001 103 K HA -0.040 4.272 4.320 -0.013 0.000 0.208 103 K C 1.800 178.266 176.600 -0.223 0.000 1.048 103 K CA 0.769 56.831 56.287 -0.375 0.000 0.932 103 K CB 0.038 32.049 32.500 -0.814 0.000 0.715 103 K HN 0.070 nan 8.250 nan 0.000 0.437 104 E N 0.946 120.993 120.200 -0.255 0.000 2.070 104 E HA -0.200 4.143 4.350 -0.013 0.000 0.197 104 E C 2.047 178.558 176.600 -0.148 0.000 1.004 104 E CA 1.103 57.409 56.400 -0.157 0.000 0.805 104 E CB -0.187 29.420 29.700 -0.156 0.000 0.744 104 E HN 0.246 nan 8.360 nan 0.000 0.451 105 I N 1.052 121.452 120.570 -0.284 0.000 2.252 105 I HA -0.163 3.999 4.170 -0.013 0.000 0.245 105 I C 2.304 178.270 176.117 -0.252 0.000 1.102 105 I CA 0.929 61.986 61.300 -0.406 0.000 1.385 105 I CB -1.333 36.103 38.000 -0.940 0.000 1.064 105 I HN -0.060 nan 8.210 nan 0.000 0.414 106 S N 1.133 116.747 115.700 -0.144 0.000 2.399 106 S HA -0.196 4.267 4.470 -0.013 0.000 0.231 106 S C 1.777 176.410 174.600 0.055 0.000 1.022 106 S CA 1.462 59.657 58.200 -0.007 0.000 0.983 106 S CB -0.421 62.851 63.200 0.120 0.000 0.803 106 S HN 0.452 nan 8.310 nan 0.000 0.480 107 N N 1.250 120.037 118.700 0.145 0.000 2.453 107 N HA -0.085 4.648 4.740 -0.013 0.000 0.183 107 N C 1.733 177.275 175.510 0.055 0.000 1.041 107 N CA 1.574 54.717 53.050 0.154 0.000 0.900 107 N CB -0.370 38.257 38.487 0.234 0.000 0.961 107 N HN 0.571 nan 8.380 nan 0.000 0.443 108 T N -4.075 110.483 114.554 0.006 0.000 2.867 108 T HA 0.096 4.438 4.350 -0.013 0.000 0.268 108 T C 1.630 176.345 174.700 0.026 0.000 1.057 108 T CA 1.216 63.324 62.100 0.014 0.000 1.136 108 T CB -0.563 68.267 68.868 -0.062 0.000 0.874 108 T HN 0.256 nan 8.240 nan 0.000 0.466 109 G N 1.022 109.820 108.800 -0.004 0.000 2.176 109 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.253 109 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.253 109 G C 0.621 175.515 174.900 -0.009 0.000 0.979 109 G CA 0.317 45.414 45.100 -0.004 0.000 0.641 109 G HN 0.581 nan 8.290 nan 0.000 0.530 110 L N 0.405 121.616 121.223 -0.020 0.000 2.607 110 L HA 0.405 4.737 4.340 -0.013 0.000 0.228 110 L C 1.192 178.050 176.870 -0.019 0.000 1.123 110 L CA 0.465 55.291 54.840 -0.022 0.000 0.890 110 L CB 0.559 42.600 42.059 -0.030 0.000 1.103 110 L HN 0.384 nan 8.230 nan 0.000 0.468 111 V N -5.082 114.821 119.914 -0.019 0.000 2.715 111 V HA 0.452 4.565 4.120 -0.013 0.000 0.310 111 V C -0.022 176.084 176.094 0.021 0.000 1.054 111 V CA -0.665 61.649 62.300 0.024 0.000 0.928 111 V CB 2.196 34.042 31.823 0.038 0.000 1.007 111 V HN -0.018 nan 8.190 nan 0.000 0.437 112 D N 2.446 122.870 120.400 0.040 0.000 2.355 112 D HA 0.287 4.920 4.640 -0.013 0.000 0.206 112 D C -0.036 176.295 176.300 0.051 0.000 1.010 112 D CA 0.972 54.991 54.000 0.031 0.000 0.875 112 D CB 0.900 41.712 40.800 0.021 0.000 0.966 112 D HN 0.471 nan 8.370 nan 0.000 0.512 113 L N 0.414 121.684 121.223 0.079 0.000 2.465 113 L HA 0.468 4.800 4.340 -0.013 0.000 0.257 113 L C -0.597 176.354 176.870 0.134 0.000 0.988 113 L CA -1.002 53.895 54.840 0.095 0.000 0.827 113 L CB 2.473 44.590 42.059 0.096 0.000 1.397 113 L HN -0.142 nan 8.230 nan 0.000 0.410 114 I N -2.409 118.236 120.570 0.125 0.000 2.828 114 I HA 0.735 4.897 4.170 -0.013 0.000 0.302 114 I C -1.551 174.645 176.117 0.131 0.000 1.101 114 I CA -0.533 60.864 61.300 0.161 0.000 1.031 114 I CB 2.444 40.522 38.000 0.129 0.000 1.231 114 I HN 0.517 nan 8.210 nan 0.000 0.427 115 D N 4.327 124.808 120.400 0.134 0.000 2.408 115 D HA 0.536 5.168 4.640 -0.013 0.000 0.243 115 D C -1.320 175.071 176.300 0.152 0.000 1.075 115 D CA -0.249 53.831 54.000 0.133 0.000 0.832 115 D CB 2.348 43.228 40.800 0.134 0.000 1.162 115 D HN 0.447 nan 8.370 nan 0.000 0.515 116 V N 3.491 123.505 119.914 0.167 0.000 2.628 116 V HA 0.327 4.439 4.120 -0.013 0.000 0.306 116 V C 0.154 176.383 176.094 0.224 0.000 1.045 116 V CA -0.895 61.551 62.300 0.243 0.000 0.905 116 V CB 1.871 33.807 31.823 0.188 0.000 0.997 116 V HN 0.473 nan 8.190 nan 0.000 0.436 117 E N 2.182 122.534 120.200 0.254 0.000 2.229 117 E HA 0.175 4.518 4.350 -0.013 0.000 0.283 117 E C 0.615 177.306 176.600 0.151 0.000 1.030 117 E CA -0.495 56.003 56.400 0.163 0.000 0.836 117 E CB 1.639 31.410 29.700 0.119 0.000 1.068 117 E HN 0.593 nan 8.360 nan 0.000 0.401 118 L N 3.942 125.255 121.223 0.151 0.000 2.043 118 L HA -0.202 4.130 4.340 -0.013 0.000 0.212 118 L C 1.282 178.352 176.870 0.333 0.000 1.075 118 L CA 1.869 56.838 54.840 0.216 0.000 0.752 118 L CB -0.212 41.985 42.059 0.230 0.000 0.891 118 L HN 0.588 nan 8.230 nan 0.000 0.432 119 F N -0.797 119.162 119.950 0.015 0.000 2.805 119 F HA -0.013 4.506 4.527 -0.012 0.000 0.301 119 F C 1.915 177.698 175.800 -0.029 0.000 1.196 119 F CA 0.245 58.243 58.000 -0.003 0.000 1.439 119 F CB -0.794 38.209 39.000 0.005 0.000 1.117 119 F HN 0.162 nan 8.300 nan 0.000 0.581 120 M N -0.201 119.473 119.600 0.123 0.000 2.618 120 M HA 0.215 4.688 4.480 -0.013 0.000 0.240 120 M C 1.075 177.380 176.300 0.009 0.000 1.123 120 M CA 0.606 55.906 55.300 -0.000 0.000 1.060 120 M CB -1.348 31.204 32.600 -0.080 0.000 1.535 120 M HN 0.185 nan 8.290 nan 0.000 0.507 121 G N 0.905 109.721 108.800 0.026 0.000 2.712 121 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.686 121 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.686 121 G C -0.180 174.734 174.900 0.023 0.000 1.321 121 G CA -0.430 44.672 45.100 0.003 0.000 0.813 121 G HN 0.284 nan 8.290 nan 0.000 0.599 122 D N 0.264 120.672 120.400 0.012 0.000 2.144 122 D HA -0.009 4.623 4.640 -0.013 0.000 0.200 122 D C 2.251 178.568 176.300 0.027 0.000 0.978 122 D CA 1.577 55.591 54.000 0.023 0.000 0.833 122 D CB -0.046 40.762 40.800 0.014 0.000 0.961 122 D HN 0.708 nan 8.370 nan 0.000 0.470 123 E N 0.356 120.567 120.200 0.018 0.000 2.049 123 E HA -0.150 4.192 4.350 -0.013 0.000 0.198 123 E C 2.242 178.861 176.600 0.031 0.000 1.007 123 E CA 0.961 57.373 56.400 0.020 0.000 0.809 123 E CB -0.034 29.673 29.700 0.011 0.000 0.749 123 E HN 0.089 nan 8.360 nan 0.000 0.450 124 V N 1.499 121.436 119.914 0.039 0.000 2.295 124 V HA -0.262 3.850 4.120 -0.013 0.000 0.246 124 V C 2.276 178.419 176.094 0.081 0.000 1.049 124 V CA 1.594 63.933 62.300 0.065 0.000 1.024 124 V CB -0.406 31.465 31.823 0.080 0.000 0.648 124 V HN 0.266 nan 8.190 nan 0.000 0.447 125 I N 0.096 120.713 120.570 0.078 0.000 2.202 125 I HA -0.212 3.950 4.170 -0.013 0.000 0.242 125 I C 2.266 178.419 176.117 0.059 0.000 1.091 125 I CA 1.609 62.956 61.300 0.079 0.000 1.368 125 I CB -0.595 37.452 38.000 0.079 0.000 1.058 125 I HN 0.307 nan 8.210 nan 0.000 0.410 126 D N 0.726 121.157 120.400 0.053 0.000 2.104 126 D HA -0.240 4.392 4.640 -0.013 0.000 0.194 126 D C 2.032 178.364 176.300 0.053 0.000 0.994 126 D CA 1.309 55.340 54.000 0.051 0.000 0.830 126 D CB -0.222 40.605 40.800 0.044 0.000 0.959 126 D HN 0.389 nan 8.370 nan 0.000 0.452 127 E N 0.112 120.340 120.200 0.046 0.000 2.072 127 E HA -0.125 4.217 4.350 -0.013 0.000 0.191 127 E C 1.998 178.630 176.600 0.054 0.000 0.985 127 E CA 0.748 57.174 56.400 0.044 0.000 0.801 127 E CB 0.208 29.916 29.700 0.014 0.000 0.750 127 E HN 0.036 nan 8.360 nan 0.000 0.452 128 V N 0.352 120.289 119.914 0.038 0.000 2.323 128 V HA -0.202 3.910 4.120 -0.013 0.000 0.244 128 V C 2.387 178.495 176.094 0.023 0.000 1.041 128 V CA 1.264 63.582 62.300 0.031 0.000 1.025 128 V CB -0.237 31.598 31.823 0.020 0.000 0.656 128 V HN 0.189 nan 8.190 nan 0.000 0.451 129 V N 0.721 120.626 119.914 -0.014 0.000 2.295 129 V HA -0.237 3.876 4.120 -0.013 0.000 0.246 129 V C 2.389 178.396 176.094 -0.145 0.000 1.049 129 V CA 2.139 64.357 62.300 -0.136 0.000 1.024 129 V CB -0.905 30.882 31.823 -0.059 0.000 0.648 129 V HN 0.537 nan 8.190 nan 0.000 0.447 130 N N -0.151 118.563 118.700 0.023 0.000 2.069 130 N HA -0.188 4.544 4.740 -0.013 0.000 0.191 130 N C 1.657 177.220 175.510 0.088 0.000 1.031 130 N CA 1.718 54.819 53.050 0.085 0.000 0.852 130 N CB -0.561 37.986 38.487 0.101 0.000 1.018 130 N HN 0.512 nan 8.380 nan 0.000 0.423 131 F N 1.412 121.338 119.950 -0.039 0.000 2.146 131 F HA -0.024 4.495 4.527 -0.013 0.000 0.298 131 F C 2.182 177.951 175.800 -0.052 0.000 1.096 131 F CA 1.177 59.155 58.000 -0.037 0.000 1.275 131 F CB -0.394 38.577 39.000 -0.047 0.000 1.008 131 F HN 0.037 nan 8.300 nan 0.000 0.480 132 A N -0.281 122.558 122.820 0.033 0.000 1.908 132 A HA -0.260 4.052 4.320 -0.013 0.000 0.218 132 A C 2.067 179.587 177.584 -0.106 0.000 1.181 132 A CA 2.068 54.060 52.037 -0.074 0.000 0.627 132 A CB -1.238 17.681 19.000 -0.135 0.000 0.818 132 A HN 0.561 nan 8.150 nan 0.000 0.445 133 H N -0.002 119.045 119.070 -0.038 0.000 2.423 133 H HA -0.006 4.542 4.556 -0.014 0.000 0.297 133 H C 1.632 176.901 175.328 -0.099 0.000 1.075 133 H CA 1.388 57.407 56.048 -0.049 0.000 1.342 133 H CB -0.135 29.615 29.762 -0.020 0.000 1.395 133 H HN 0.429 nan 8.280 nan 0.000 0.530 134 K N 0.848 121.216 120.400 -0.052 0.000 2.442 134 K HA -0.049 4.264 4.320 -0.013 0.000 0.198 134 K C 1.080 177.560 176.600 -0.200 0.000 1.042 134 K CA 0.531 56.730 56.287 -0.147 0.000 0.958 134 K CB 0.344 32.696 32.500 -0.247 0.000 0.766 134 K HN 0.226 nan 8.250 nan 0.000 0.474 135 K N 0.601 120.879 120.400 -0.203 0.000 2.373 135 K HA 0.044 4.356 4.320 -0.013 0.000 0.202 135 K C -0.279 176.281 176.600 -0.068 0.000 1.025 135 K CA 0.019 56.206 56.287 -0.167 0.000 1.115 135 K CB 0.907 33.283 32.500 -0.206 0.000 0.858 135 K HN 0.005 nan 8.250 nan 0.000 0.525 136 E N 0.170 120.356 120.200 -0.024 0.000 2.637 136 E HA -0.148 4.195 4.350 -0.013 0.000 0.265 136 E C -0.577 176.040 176.600 0.027 0.000 1.073 136 E CA 0.440 56.846 56.400 0.010 0.000 0.778 136 E CB -2.207 27.488 29.700 -0.009 0.000 1.362 136 E HN 0.002 nan 8.360 nan 0.000 0.413 137 V N 1.404 121.340 119.914 0.037 0.000 2.435 137 V HA 0.238 4.350 4.120 -0.013 0.000 0.290 137 V C 0.674 176.815 176.094 0.079 0.000 1.030 137 V CA -0.715 61.608 62.300 0.038 0.000 0.881 137 V CB 1.897 33.725 31.823 0.009 0.000 0.983 137 V HN -0.052 nan 8.190 nan 0.000 0.445 138 K N 3.360 123.810 120.400 0.083 0.000 2.185 138 K HA 0.555 4.868 4.320 -0.013 0.000 0.271 138 K C -0.617 176.033 176.600 0.084 0.000 1.013 138 K CA -0.344 56.010 56.287 0.112 0.000 0.943 138 K CB 1.791 34.346 32.500 0.092 0.000 0.998 138 K HN 0.392 nan 8.250 nan 0.000 0.468 139 V N 3.970 123.941 119.914 0.094 0.000 2.495 139 V HA 0.434 4.547 4.120 -0.013 0.000 0.298 139 V C 0.200 176.349 176.094 0.092 0.000 1.031 139 V CA -0.863 61.474 62.300 0.061 0.000 0.871 139 V CB 1.638 33.453 31.823 -0.014 0.000 0.988 139 V HN 0.566 nan 8.190 nan 0.000 0.432 140 I N 5.292 125.921 120.570 0.098 0.000 2.354 140 I HA 0.470 4.632 4.170 -0.013 0.000 0.292 140 I C -0.524 175.653 176.117 0.101 0.000 0.989 140 I CA -0.391 60.972 61.300 0.106 0.000 1.188 140 I CB 1.649 39.728 38.000 0.132 0.000 1.342 140 I HN 0.425 nan 8.210 nan 0.000 0.457 141 I N 5.930 126.553 120.570 0.088 0.000 2.339 141 I HA 0.254 4.416 4.170 -0.013 0.000 0.290 141 I C 0.215 176.367 176.117 0.058 0.000 0.994 141 I CA -0.114 61.237 61.300 0.086 0.000 1.191 141 I CB 1.477 39.526 38.000 0.082 0.000 1.343 141 I HN 0.597 nan 8.210 nan 0.000 0.458 142 S N 5.661 121.394 115.700 0.056 0.000 2.607 142 S HA 0.569 5.032 4.470 -0.013 0.000 0.303 142 S C -0.816 173.723 174.600 -0.102 0.000 1.086 142 S CA -0.841 57.339 58.200 -0.035 0.000 0.995 142 S CB 2.577 65.795 63.200 0.031 0.000 1.084 142 S HN 0.706 nan 8.310 nan 0.000 0.507 143 N N 0.390 118.894 118.700 -0.327 0.000 2.324 143 N HA 0.338 5.070 4.740 -0.013 0.000 0.285 143 N C -2.215 172.936 175.510 -0.599 0.000 1.076 143 N CA -0.319 52.511 53.050 -0.366 0.000 0.864 143 N CB 1.651 39.944 38.487 -0.324 0.000 1.632 143 N HN 0.834 nan 8.380 nan 0.000 0.478 144 H N 0.457 119.386 119.070 -0.235 0.000 2.667 144 H HA 0.327 4.875 4.556 -0.014 0.000 0.353 144 H C -1.256 173.958 175.328 -0.191 0.000 1.072 144 H CA -0.628 55.286 56.048 -0.223 0.000 1.214 144 H CB 1.921 31.627 29.762 -0.093 0.000 1.600 144 H HN 0.337 nan 8.280 nan 0.000 0.527 145 D N 2.997 123.302 120.400 -0.158 0.000 2.469 145 D HA 0.116 4.748 4.640 -0.013 0.000 0.251 145 D C -0.379 175.846 176.300 -0.126 0.000 1.173 145 D CA -0.440 53.519 54.000 -0.067 0.000 0.882 145 D CB 0.542 41.296 40.800 -0.077 0.000 1.129 145 D HN 0.450 nan 8.370 nan 0.000 0.549 146 F N 2.102 122.040 119.950 -0.020 0.000 2.765 146 F HA 0.215 4.734 4.527 -0.013 0.000 0.302 146 F C 1.743 177.533 175.800 -0.016 0.000 1.111 146 F CA 0.084 58.073 58.000 -0.018 0.000 1.359 146 F CB 0.246 39.230 39.000 -0.027 0.000 1.097 146 F HN 0.302 nan 8.300 nan 0.000 0.577 147 N N -0.309 118.470 118.700 0.132 0.000 2.482 147 N HA 0.062 4.794 4.740 -0.013 0.000 0.179 147 N C 0.135 175.666 175.510 0.035 0.000 1.039 147 N CA 0.239 53.336 53.050 0.078 0.000 0.884 147 N CB 0.377 38.905 38.487 0.067 0.000 1.113 147 N HN 0.150 nan 8.380 nan 0.000 0.440 148 K N -0.851 119.558 120.400 0.014 0.000 2.507 148 K HA 0.407 4.720 4.320 -0.013 0.000 0.284 148 K C -1.580 175.005 176.600 -0.026 0.000 1.038 148 K CA -0.835 55.450 56.287 -0.003 0.000 0.903 148 K CB 1.409 33.914 32.500 0.007 0.000 1.531 148 K HN -0.356 nan 8.250 nan 0.000 0.430 149 T N 2.868 117.407 114.554 -0.026 0.000 2.821 149 T HA 0.357 4.699 4.350 -0.013 0.000 0.307 149 T C -2.547 172.141 174.700 -0.020 0.000 1.034 149 T CA -1.263 60.816 62.100 -0.035 0.000 0.953 149 T CB 1.079 69.924 68.868 -0.038 0.000 0.968 149 T HN 0.366 nan 8.240 nan 0.000 0.462 150 P HA 0.224 nan 4.420 nan 0.000 0.269 150 P C 0.005 177.301 177.300 -0.006 0.000 1.217 150 P CA -0.588 62.510 63.100 -0.004 0.000 0.783 150 P CB 0.571 32.271 31.700 0.001 0.000 0.898 151 K N 1.195 121.596 120.400 0.001 0.000 2.440 151 K HA -0.061 4.252 4.320 -0.013 0.000 0.270 151 K C 1.511 178.111 176.600 0.001 0.000 0.980 151 K CA 0.273 56.561 56.287 0.001 0.000 0.953 151 K CB 0.121 32.625 32.500 0.005 0.000 0.925 151 K HN 0.342 nan 8.250 nan 0.000 0.497 152 K N 2.441 122.844 120.400 0.004 0.000 2.049 152 K HA -0.330 3.983 4.320 -0.013 0.000 0.219 152 K C 1.464 178.069 176.600 0.008 0.000 1.056 152 K CA 2.325 58.618 56.287 0.010 0.000 0.946 152 K CB -0.041 32.472 32.500 0.022 0.000 0.723 152 K HN 0.740 nan 8.250 nan 0.000 0.453 153 E N 0.420 120.624 120.200 0.007 0.000 2.204 153 E HA -0.249 4.093 4.350 -0.013 0.000 0.195 153 E C 1.840 178.428 176.600 -0.021 0.000 0.990 153 E CA 1.634 58.029 56.400 -0.008 0.000 0.821 153 E CB -0.251 29.448 29.700 -0.002 0.000 0.750 153 E HN 0.499 nan 8.360 nan 0.000 0.477 154 E N 1.474 121.669 120.200 -0.008 0.000 2.107 154 E HA -0.050 4.293 4.350 -0.013 0.000 0.191 154 E C 2.161 178.758 176.600 -0.005 0.000 0.982 154 E CA 0.845 57.243 56.400 -0.003 0.000 0.809 154 E CB -0.284 29.423 29.700 0.011 0.000 0.756 154 E HN 0.385 nan 8.360 nan 0.000 0.459 155 I N -0.243 120.321 120.570 -0.010 0.000 2.179 155 I HA -0.247 3.916 4.170 -0.013 0.000 0.242 155 I C 2.186 178.292 176.117 -0.018 0.000 1.088 155 I CA 0.894 62.185 61.300 -0.014 0.000 1.357 155 I CB -0.331 37.661 38.000 -0.013 0.000 1.051 155 I HN 0.044 nan 8.210 nan 0.000 0.409 156 V N 0.086 119.984 119.914 -0.028 0.000 2.332 156 V HA -0.314 3.798 4.120 -0.013 0.000 0.248 156 V C 2.631 178.662 176.094 -0.106 0.000 1.055 156 V CA 2.279 64.541 62.300 -0.063 0.000 1.038 156 V CB -0.606 31.159 31.823 -0.098 0.000 0.651 156 V HN 0.462 nan 8.190 nan 0.000 0.450 157 S N -0.558 115.086 115.700 -0.092 0.000 2.382 157 S HA -0.195 4.267 4.470 -0.013 0.000 0.228 157 S C 2.162 176.742 174.600 -0.033 0.000 1.027 157 S CA 1.486 59.637 58.200 -0.081 0.000 0.991 157 S CB -0.211 62.956 63.200 -0.054 0.000 0.823 157 S HN 0.585 nan 8.310 nan 0.000 0.469 158 R N 0.264 120.762 120.500 -0.004 0.000 2.075 158 R HA 0.062 4.394 4.340 -0.013 0.000 0.232 158 R C 2.362 178.671 176.300 0.015 0.000 1.126 158 R CA 1.410 57.529 56.100 0.030 0.000 0.963 158 R CB -0.525 29.800 30.300 0.041 0.000 0.858 158 R HN 0.405 nan 8.270 nan 0.000 0.435 159 L N -0.037 121.184 121.223 -0.002 0.000 2.046 159 L HA -0.239 4.093 4.340 -0.013 0.000 0.208 159 L C 2.651 179.526 176.870 0.007 0.000 1.077 159 L CA 1.088 55.933 54.840 0.008 0.000 0.747 159 L CB -0.523 41.547 42.059 0.017 0.000 0.896 159 L HN 0.306 nan 8.230 nan 0.000 0.432 160 C N -0.536 118.748 119.300 -0.028 0.000 2.432 160 C HA -0.175 4.277 4.460 -0.013 0.000 0.277 160 C C 3.014 178.004 174.990 -0.001 0.000 1.249 160 C CA 0.976 59.977 59.018 -0.029 0.000 1.725 160 C CB -0.951 26.727 27.740 -0.102 0.000 2.028 160 C HN 0.509 nan 8.230 nan 0.000 0.477 161 R N 0.629 121.129 120.500 0.000 0.000 2.103 161 R HA -0.172 4.160 4.340 -0.013 0.000 0.242 161 R C 2.109 178.432 176.300 0.039 0.000 1.142 161 R CA 1.893 58.005 56.100 0.020 0.000 0.960 161 R CB -0.362 29.954 30.300 0.027 0.000 0.858 161 R HN 0.484 nan 8.270 nan 0.000 0.439 162 M N 0.178 119.804 119.600 0.044 0.000 2.159 162 M HA -0.208 4.264 4.480 -0.013 0.000 0.263 162 M C 2.521 178.855 176.300 0.057 0.000 1.063 162 M CA 1.877 57.210 55.300 0.055 0.000 1.110 162 M CB -0.196 32.434 32.600 0.050 0.000 1.374 162 M HN 0.306 nan 8.290 nan 0.000 0.411 163 Q N 0.443 120.272 119.800 0.048 0.000 2.079 163 Q HA -0.184 4.148 4.340 -0.013 0.000 0.200 163 Q C 1.711 177.740 176.000 0.049 0.000 0.974 163 Q CA 1.463 57.296 55.803 0.050 0.000 0.840 163 Q CB 0.110 28.875 28.738 0.044 0.000 0.898 163 Q HN 0.530 nan 8.270 nan 0.000 0.430 164 E N 0.091 120.316 120.200 0.041 0.000 2.110 164 E HA -0.169 4.173 4.350 -0.013 0.000 0.193 164 E C 1.619 178.247 176.600 0.048 0.000 0.988 164 E CA 0.822 57.245 56.400 0.038 0.000 0.804 164 E CB -0.017 29.700 29.700 0.029 0.000 0.745 164 E HN 0.372 nan 8.360 nan 0.000 0.458 165 L N -0.158 121.098 121.223 0.056 0.000 2.610 165 L HA 0.083 4.415 4.340 -0.013 0.000 0.232 165 L C 1.225 178.149 176.870 0.089 0.000 1.149 165 L CA 0.374 55.253 54.840 0.066 0.000 0.872 165 L CB -0.123 41.976 42.059 0.066 0.000 0.992 165 L HN 0.309 nan 8.230 nan 0.000 0.447 166 G N -0.142 108.715 108.800 0.096 0.000 2.132 166 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.234 166 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.234 166 G C 0.387 175.398 174.900 0.185 0.000 0.989 166 G CA -0.067 45.119 45.100 0.143 0.000 0.676 166 G HN 0.497 nan 8.290 nan 0.000 0.522 167 A N -0.041 122.854 122.820 0.126 0.000 2.498 167 A HA 0.505 4.818 4.320 -0.013 0.000 0.239 167 A C 1.249 178.908 177.584 0.125 0.000 1.068 167 A CA 0.850 52.959 52.037 0.121 0.000 0.766 167 A CB 0.319 19.373 19.000 0.091 0.000 1.003 167 A HN 0.255 nan 8.150 nan 0.000 0.497 168 D N 0.779 121.263 120.400 0.141 0.000 2.213 168 D HA 0.072 4.705 4.640 -0.013 0.000 0.205 168 D C -0.067 176.285 176.300 0.086 0.000 0.961 168 D CA 1.319 55.388 54.000 0.114 0.000 0.853 168 D CB 0.131 41.011 40.800 0.133 0.000 0.967 168 D HN 0.470 nan 8.370 nan 0.000 0.496 169 L N 1.284 122.561 121.223 0.091 0.000 2.529 169 L HA 0.310 4.642 4.340 -0.013 0.000 0.260 169 L C -2.743 174.177 176.870 0.084 0.000 0.997 169 L CA -1.720 53.171 54.840 0.085 0.000 0.885 169 L CB 2.798 44.910 42.059 0.088 0.000 1.185 169 L HN -0.361 nan 8.230 nan 0.000 0.442 170 P HA 0.164 nan 4.420 nan 0.000 0.271 170 P C -1.068 176.263 177.300 0.052 0.000 1.216 170 P CA -0.222 62.913 63.100 0.059 0.000 0.776 170 P CB 0.826 32.558 31.700 0.053 0.000 0.881 171 K N 3.358 123.770 120.400 0.021 0.000 2.507 171 K HA 0.636 4.948 4.320 -0.013 0.000 0.251 171 K C -1.756 174.774 176.600 -0.117 0.000 0.943 171 K CA -0.715 55.566 56.287 -0.011 0.000 0.794 171 K CB 1.351 33.863 32.500 0.019 0.000 1.188 171 K HN 0.410 nan 8.250 nan 0.000 0.428 172 I N 2.742 123.235 120.570 -0.129 0.000 2.619 172 I HA 0.614 4.776 4.170 -0.013 0.000 0.292 172 I C -1.673 174.307 176.117 -0.228 0.000 1.100 172 I CA -0.544 60.627 61.300 -0.216 0.000 1.043 172 I CB 2.063 39.981 38.000 -0.138 0.000 1.239 172 I HN 0.826 nan 8.210 nan 0.000 0.420 173 A N 7.205 129.821 122.820 -0.340 0.000 2.356 173 A HA 0.818 5.130 4.320 -0.013 0.000 0.310 173 A C -1.271 176.141 177.584 -0.285 0.000 1.075 173 A CA -0.474 51.395 52.037 -0.279 0.000 0.746 173 A CB 1.608 20.440 19.000 -0.280 0.000 1.221 173 A HN 0.777 nan 8.150 nan 0.000 0.443 174 V N -0.343 119.434 119.914 -0.230 0.000 3.078 174 V HA 0.889 5.002 4.120 -0.013 0.000 0.311 174 V C -0.613 175.368 176.094 -0.188 0.000 1.138 174 V CA -0.980 61.200 62.300 -0.200 0.000 1.007 174 V CB 1.884 33.630 31.823 -0.129 0.000 1.045 174 V HN 0.985 nan 8.190 nan 0.000 0.432 175 M N 4.963 124.472 119.600 -0.151 0.000 2.149 175 M HA 0.687 5.160 4.480 -0.013 0.000 0.342 175 M C -2.786 173.479 176.300 -0.058 0.000 1.068 175 M CA -2.377 52.861 55.300 -0.104 0.000 0.991 175 M CB 1.780 34.341 32.600 -0.064 0.000 1.596 175 M HN 0.624 nan 8.290 nan 0.000 0.439 176 P HA 0.202 nan 4.420 nan 0.000 0.279 176 P C -1.070 176.218 177.300 -0.020 0.000 1.239 176 P CA -0.031 63.047 63.100 -0.036 0.000 0.789 176 P CB 0.813 32.490 31.700 -0.038 0.000 0.933 177 Q N 1.298 121.089 119.800 -0.014 0.000 2.281 177 Q HA 0.115 4.447 4.340 -0.013 0.000 0.215 177 Q C -0.043 175.953 176.000 -0.007 0.000 0.867 177 Q CA 0.218 56.017 55.803 -0.006 0.000 0.940 177 Q CB 0.190 28.927 28.738 -0.002 0.000 1.111 177 Q HN 0.625 nan 8.270 nan 0.000 0.513 178 N N -2.398 116.294 118.700 -0.012 0.000 3.227 178 N HA 0.041 4.773 4.740 -0.013 0.000 0.241 178 N C -0.468 175.031 175.510 -0.018 0.000 1.480 178 N CA -0.514 52.529 53.050 -0.012 0.000 0.886 178 N CB 0.394 38.876 38.487 -0.009 0.000 1.406 178 N HN -0.315 nan 8.380 nan 0.000 0.514 179 E N -0.192 119.997 120.200 -0.018 0.000 2.106 179 E HA -0.047 4.295 4.350 -0.013 0.000 0.192 179 E C 1.129 177.711 176.600 -0.030 0.000 0.984 179 E CA 0.906 57.292 56.400 -0.024 0.000 0.806 179 E CB 0.022 29.710 29.700 -0.020 0.000 0.750 179 E HN 0.473 nan 8.360 nan 0.000 0.458 180 K N 0.984 121.370 120.400 -0.023 0.000 2.103 180 K HA -0.176 4.137 4.320 -0.013 0.000 0.207 180 K C 1.168 177.750 176.600 -0.030 0.000 1.048 180 K CA 1.278 57.551 56.287 -0.023 0.000 0.930 180 K CB -0.289 32.202 32.500 -0.014 0.000 0.716 180 K HN 0.093 nan 8.250 nan 0.000 0.444 181 D N 0.236 120.619 120.400 -0.029 0.000 2.182 181 D HA -0.132 4.500 4.640 -0.013 0.000 0.201 181 D C 1.895 178.165 176.300 -0.051 0.000 0.986 181 D CA 0.739 54.719 54.000 -0.035 0.000 0.847 181 D CB -0.006 40.775 40.800 -0.031 0.000 0.942 181 D HN -0.011 nan 8.370 nan 0.000 0.467 182 V N 0.738 120.617 119.914 -0.058 0.000 2.358 182 V HA -0.183 3.929 4.120 -0.013 0.000 0.246 182 V C 2.534 178.563 176.094 -0.109 0.000 1.047 182 V CA 1.023 63.275 62.300 -0.080 0.000 1.035 182 V CB -0.349 31.428 31.823 -0.076 0.000 0.658 182 V HN 0.229 nan 8.190 nan 0.000 0.452 183 L N -0.611 120.554 121.223 -0.096 0.000 2.141 183 L HA -0.094 4.239 4.340 -0.013 0.000 0.209 183 L C 2.447 179.267 176.870 -0.085 0.000 1.094 183 L CA 0.751 55.524 54.840 -0.112 0.000 0.763 183 L CB -0.659 41.358 42.059 -0.069 0.000 0.908 183 L HN 0.196 nan 8.230 nan 0.000 0.437 184 V N 0.218 120.099 119.914 -0.056 0.000 2.343 184 V HA -0.285 3.827 4.120 -0.013 0.000 0.247 184 V C 2.415 178.485 176.094 -0.040 0.000 1.051 184 V CA 1.429 63.709 62.300 -0.034 0.000 1.036 184 V CB -0.368 31.440 31.823 -0.024 0.000 0.654 184 V HN 0.386 nan 8.190 nan 0.000 0.451 185 L N -0.313 120.872 121.223 -0.063 0.000 2.017 185 L HA -0.142 4.190 4.340 -0.013 0.000 0.208 185 L C 2.296 179.123 176.870 -0.072 0.000 1.073 185 L CA 2.108 56.910 54.840 -0.064 0.000 0.745 185 L CB -0.652 41.360 42.059 -0.079 0.000 0.894 185 L HN 0.283 nan 8.230 nan 0.000 0.432 186 L N -0.129 121.008 121.223 -0.145 0.000 2.017 186 L HA -0.246 4.087 4.340 -0.013 0.000 0.208 186 L C 2.619 179.459 176.870 -0.051 0.000 1.073 186 L CA 1.691 56.390 54.840 -0.235 0.000 0.745 186 L CB -0.523 41.166 42.059 -0.616 0.000 0.894 186 L HN 0.390 nan 8.230 nan 0.000 0.432 187 E N 0.488 120.678 120.200 -0.017 0.000 2.051 187 E HA -0.247 4.095 4.350 -0.013 0.000 0.192 187 E C 2.216 178.869 176.600 0.088 0.000 0.991 187 E CA 1.284 57.726 56.400 0.070 0.000 0.799 187 E CB -0.020 29.708 29.700 0.047 0.000 0.748 187 E HN 0.430 nan 8.360 nan 0.000 0.449 188 A N 0.242 123.095 122.820 0.055 0.000 1.933 188 A HA -0.174 4.138 4.320 -0.013 0.000 0.218 188 A C 2.370 180.014 177.584 0.100 0.000 1.175 188 A CA 2.010 54.087 52.037 0.067 0.000 0.628 188 A CB -0.934 18.085 19.000 0.031 0.000 0.814 188 A HN 0.357 nan 8.150 nan 0.000 0.444 189 T N -0.043 114.567 114.554 0.093 0.000 2.708 189 T HA -0.154 4.188 4.350 -0.013 0.000 0.266 189 T C 1.958 176.778 174.700 0.200 0.000 1.037 189 T CA 1.391 63.568 62.100 0.129 0.000 1.146 189 T CB -0.412 68.516 68.868 0.099 0.000 0.865 189 T HN 0.679 nan 8.240 nan 0.000 0.435 190 N N 0.442 119.268 118.700 0.209 0.000 2.216 190 N HA -0.126 4.607 4.740 -0.013 0.000 0.183 190 N C 2.014 177.670 175.510 0.243 0.000 1.017 190 N CA 1.099 54.284 53.050 0.225 0.000 0.861 190 N CB 0.043 38.663 38.487 0.221 0.000 0.986 190 N HN 0.490 nan 8.380 nan 0.000 0.428 191 E N 0.384 120.707 120.200 0.206 0.000 2.072 191 E HA -0.186 4.156 4.350 -0.013 0.000 0.191 191 E C 2.041 178.800 176.600 0.266 0.000 0.985 191 E CA 0.937 57.459 56.400 0.204 0.000 0.801 191 E CB -0.063 29.752 29.700 0.192 0.000 0.750 191 E HN 0.211 nan 8.360 nan 0.000 0.452 192 M N -0.045 119.722 119.600 0.278 0.000 2.117 192 M HA -0.099 4.373 4.480 -0.013 0.000 0.262 192 M C 1.833 178.284 176.300 0.252 0.000 1.065 192 M CA 1.509 56.989 55.300 0.300 0.000 1.114 192 M CB -0.550 32.170 32.600 0.200 0.000 1.361 192 M HN 0.309 nan 8.290 nan 0.000 0.408 193 F N 1.241 121.256 119.950 0.109 0.000 2.126 193 F HA -0.236 4.282 4.527 -0.015 0.000 0.299 193 F C 2.010 177.837 175.800 0.045 0.000 1.096 193 F CA 2.304 60.349 58.000 0.075 0.000 1.255 193 F CB -0.262 38.779 39.000 0.069 0.000 0.997 193 F HN 0.314 nan 8.300 nan 0.000 0.479 194 K N -1.094 119.431 120.400 0.209 0.000 2.367 194 K HA 0.114 4.426 4.320 -0.013 0.000 0.194 194 K C 1.249 177.813 176.600 -0.061 0.000 1.027 194 K CA 0.471 56.796 56.287 0.062 0.000 1.075 194 K CB 0.312 32.928 32.500 0.192 0.000 0.845 194 K HN 0.260 nan 8.250 nan 0.000 0.529 195 I N -0.054 120.458 120.570 -0.097 0.000 3.132 195 I HA 0.040 4.202 4.170 -0.013 0.000 0.255 195 I C 1.414 177.281 176.117 -0.418 0.000 1.118 195 I CA 0.659 61.760 61.300 -0.332 0.000 1.463 195 I CB -0.853 36.808 38.000 -0.566 0.000 1.356 195 I HN -0.010 nan 8.210 nan 0.000 0.463 196 Y N 1.429 121.725 120.300 -0.007 0.000 2.524 196 Y HA 0.504 5.046 4.550 -0.014 0.000 0.270 196 Y C 1.545 177.428 175.900 -0.028 0.000 1.094 196 Y CA -0.226 57.867 58.100 -0.011 0.000 1.276 196 Y CB -0.388 38.078 38.460 0.009 0.000 1.130 196 Y HN -0.042 nan 8.280 nan 0.000 0.536 197 A N 0.980 123.860 122.820 0.099 0.000 2.520 197 A HA 0.073 4.385 4.320 -0.013 0.000 0.245 197 A C 0.281 177.840 177.584 -0.040 0.000 1.072 197 A CA 0.192 52.242 52.037 0.021 0.000 0.761 197 A CB -0.028 18.954 19.000 -0.029 0.000 1.004 197 A HN 0.334 nan 8.150 nan 0.000 0.499 198 D N 0.535 120.927 120.400 -0.013 0.000 2.379 198 D HA 0.124 4.756 4.640 -0.013 0.000 0.208 198 D C 0.884 177.166 176.300 -0.031 0.000 1.065 198 D CA 0.604 54.590 54.000 -0.024 0.000 0.848 198 D CB 0.257 41.058 40.800 0.001 0.000 0.949 198 D HN 0.778 nan 8.370 nan 0.000 0.509 199 R N -0.906 119.578 120.500 -0.025 0.000 2.829 199 R HA 0.509 4.841 4.340 -0.013 0.000 0.267 199 R C -3.257 173.049 176.300 0.009 0.000 1.051 199 R CA -1.482 54.613 56.100 -0.008 0.000 0.927 199 R CB 0.047 30.358 30.300 0.017 0.000 1.292 199 R HN -0.318 nan 8.270 nan 0.000 0.445 200 P HA 0.283 nan 4.420 nan 0.000 0.274 200 P C -0.508 176.852 177.300 0.099 0.000 1.231 200 P CA -0.435 62.717 63.100 0.088 0.000 0.790 200 P CB 0.491 32.243 31.700 0.087 0.000 0.951 201 I N -1.664 118.989 120.570 0.138 0.000 2.934 201 I HA 0.641 4.803 4.170 -0.013 0.000 0.306 201 I C -1.060 175.130 176.117 0.122 0.000 1.110 201 I CA -1.482 59.892 61.300 0.123 0.000 1.019 201 I CB 2.326 40.406 38.000 0.134 0.000 1.227 201 I HN 0.093 nan 8.210 nan 0.000 0.434 202 I N 3.297 123.929 120.570 0.103 0.000 2.418 202 I HA 0.502 4.664 4.170 -0.013 0.000 0.287 202 I C -0.284 175.881 176.117 0.080 0.000 1.008 202 I CA -0.284 61.083 61.300 0.111 0.000 1.104 202 I CB 2.115 40.206 38.000 0.152 0.000 1.264 202 I HN 0.815 nan 8.210 nan 0.000 0.438 203 T N 4.862 119.460 114.554 0.073 0.000 2.896 203 T HA 0.869 5.211 4.350 -0.013 0.000 0.297 203 T C -0.705 174.008 174.700 0.023 0.000 1.108 203 T CA -0.805 61.312 62.100 0.027 0.000 1.004 203 T CB 2.342 71.223 68.868 0.022 0.000 1.159 203 T HN 0.656 nan 8.240 nan 0.000 0.499 204 M N 0.371 119.957 119.600 -0.023 0.000 2.426 204 M HA 0.561 5.033 4.480 -0.013 0.000 0.289 204 M C -1.634 174.623 176.300 -0.072 0.000 1.168 204 M CA -0.746 54.537 55.300 -0.028 0.000 0.933 204 M CB 1.798 34.402 32.600 0.007 0.000 1.750 204 M HN 0.632 nan 8.290 nan 0.000 0.494 205 S N 3.103 118.762 115.700 -0.068 0.000 2.438 205 S HA 0.676 5.138 4.470 -0.013 0.000 0.293 205 S C -0.197 174.358 174.600 -0.075 0.000 1.141 205 S CA -0.662 57.488 58.200 -0.083 0.000 1.080 205 S CB 0.610 63.764 63.200 -0.078 0.000 0.978 205 S HN 0.743 nan 8.310 nan 0.000 0.479 206 M N 3.488 123.026 119.600 -0.102 0.000 2.163 206 M HA 0.350 4.822 4.480 -0.013 0.000 0.305 206 M C 0.660 176.933 176.300 -0.045 0.000 1.166 206 M CA 0.108 55.356 55.300 -0.087 0.000 1.132 206 M CB 0.837 33.341 32.600 -0.159 0.000 1.413 206 M HN 1.074 nan 8.290 nan 0.000 0.478 207 S N -0.599 115.092 115.700 -0.016 0.000 3.960 207 S HA -0.114 4.348 4.470 -0.013 0.000 0.671 207 S C 0.556 175.157 174.600 0.001 0.000 1.405 207 S CA -0.234 57.967 58.200 0.003 0.000 1.519 207 S CB -1.652 61.549 63.200 0.002 0.000 0.362 207 S HN 1.110 nan 8.310 nan 0.000 1.244 208 G N 0.996 109.800 108.800 0.006 0.000 2.476 208 G HA2 -0.222 3.731 3.960 -0.013 0.000 0.218 208 G HA3 -0.222 3.731 3.960 -0.013 0.000 0.218 208 G C 1.417 176.315 174.900 -0.004 0.000 1.164 208 G CA 1.523 46.625 45.100 0.004 0.000 0.768 208 G HN 1.244 nan 8.290 nan 0.000 0.560 209 M N 0.964 120.559 119.600 -0.008 0.000 2.202 209 M HA 0.010 4.482 4.480 -0.013 0.000 0.262 209 M C 2.204 178.489 176.300 -0.025 0.000 1.063 209 M CA 1.872 57.163 55.300 -0.015 0.000 1.097 209 M CB -0.076 32.515 32.600 -0.015 0.000 1.382 209 M HN 0.205 nan 8.290 nan 0.000 0.413 210 G N -1.324 107.459 108.800 -0.028 0.000 3.088 210 G HA2 0.126 4.078 3.960 -0.013 0.000 0.217 210 G HA3 0.126 4.078 3.960 -0.013 0.000 0.217 210 G C 1.143 176.024 174.900 -0.032 0.000 1.159 210 G CA 0.052 45.128 45.100 -0.040 0.000 0.760 210 G HN 0.340 nan 8.290 nan 0.000 0.550 211 V N 0.996 120.901 119.914 -0.016 0.000 2.439 211 V HA -0.249 3.863 4.120 -0.013 0.000 0.253 211 V C 2.579 178.671 176.094 -0.004 0.000 1.074 211 V CA 1.564 63.863 62.300 -0.002 0.000 1.076 211 V CB -0.372 31.454 31.823 0.006 0.000 0.664 211 V HN 0.419 nan 8.190 nan 0.000 0.461 212 I N 1.143 121.702 120.570 -0.019 0.000 2.454 212 I HA -0.203 3.959 4.170 -0.013 0.000 0.254 212 I C 2.538 178.636 176.117 -0.033 0.000 1.156 212 I CA 1.741 63.028 61.300 -0.022 0.000 1.433 212 I CB -0.255 37.721 38.000 -0.039 0.000 1.082 212 I HN 0.480 nan 8.210 nan 0.000 0.432 213 S N -0.142 115.529 115.700 -0.049 0.000 2.481 213 S HA -0.092 4.371 4.470 -0.013 0.000 0.231 213 S C 1.962 176.561 174.600 -0.001 0.000 0.996 213 S CA 0.477 58.644 58.200 -0.055 0.000 0.942 213 S CB -0.488 62.671 63.200 -0.069 0.000 0.768 213 S HN 0.503 nan 8.310 nan 0.000 0.520 214 R N 0.208 120.719 120.500 0.019 0.000 2.300 214 R HA 0.382 4.714 4.340 -0.013 0.000 0.199 214 R C 1.454 177.783 176.300 0.049 0.000 0.920 214 R CA 0.315 56.444 56.100 0.049 0.000 1.046 214 R CB -0.149 30.188 30.300 0.062 0.000 0.984 214 R HN 0.427 nan 8.270 nan 0.000 0.493 215 L N -0.364 120.883 121.223 0.040 0.000 2.425 215 L HA 0.107 4.439 4.340 -0.013 0.000 0.215 215 L C 1.568 178.475 176.870 0.063 0.000 1.065 215 L CA 0.133 55.001 54.840 0.047 0.000 0.842 215 L CB 0.255 42.337 42.059 0.039 0.000 1.033 215 L HN 0.224 nan 8.230 nan 0.000 0.474 216 C N -1.043 118.307 119.300 0.083 0.000 2.395 216 C HA 0.493 4.946 4.460 -0.013 0.000 0.315 216 C C 2.057 177.146 174.990 0.165 0.000 1.399 216 C CA -0.615 58.491 59.018 0.145 0.000 1.788 216 C CB -1.354 26.538 27.740 0.253 0.000 2.564 216 C HN 0.428 nan 8.230 nan 0.000 0.552 217 G N 0.820 109.675 108.800 0.092 0.000 2.443 217 G HA2 -0.175 3.777 3.960 -0.013 0.000 0.219 217 G HA3 -0.175 3.777 3.960 -0.013 0.000 0.219 217 G C 1.593 176.494 174.900 0.001 0.000 1.131 217 G CA 1.000 46.137 45.100 0.063 0.000 0.775 217 G HN 0.718 nan 8.290 nan 0.000 0.547 218 E N -0.210 119.992 120.200 0.004 0.000 2.072 218 E HA -0.076 4.266 4.350 -0.013 0.000 0.191 218 E C 2.326 178.838 176.600 -0.146 0.000 0.985 218 E CA 0.514 56.891 56.400 -0.039 0.000 0.801 218 E CB -0.024 29.695 29.700 0.032 0.000 0.750 218 E HN 0.297 nan 8.360 nan 0.000 0.452 219 I N 0.041 120.528 120.570 -0.139 0.000 2.277 219 I HA -0.163 3.999 4.170 -0.013 0.000 0.243 219 I C 1.736 177.541 176.117 -0.521 0.000 1.094 219 I CA 1.287 62.386 61.300 -0.335 0.000 1.393 219 I CB -0.850 36.912 38.000 -0.396 0.000 1.078 219 I HN 0.167 nan 8.210 nan 0.000 0.417 220 F N 0.280 120.118 119.950 -0.186 0.000 2.698 220 F HA 0.273 4.791 4.527 -0.015 0.000 0.295 220 F C 1.871 177.487 175.800 -0.306 0.000 1.124 220 F CA 0.838 58.723 58.000 -0.191 0.000 1.426 220 F CB 0.073 39.019 39.000 -0.091 0.000 1.120 220 F HN 0.241 nan 8.300 nan 0.000 0.583 221 G N -0.703 107.925 108.800 -0.287 0.000 2.296 221 G HA2 -0.213 3.740 3.960 -0.013 0.000 0.188 221 G HA3 -0.213 3.740 3.960 -0.013 0.000 0.188 221 G C 0.271 175.178 174.900 0.013 0.000 1.000 221 G CA -0.034 44.812 45.100 -0.423 0.000 0.672 221 G HN 0.237 nan 8.290 nan 0.000 0.483 222 S N 0.810 116.537 115.700 0.045 0.000 2.481 222 S HA 0.624 5.086 4.470 -0.013 0.000 0.276 222 S C 1.533 176.179 174.600 0.077 0.000 1.247 222 S CA 0.891 59.143 58.200 0.086 0.000 1.053 222 S CB 1.145 64.390 63.200 0.076 0.000 0.925 222 S HN 1.433 nan 8.310 nan 0.000 0.491 223 A N 4.867 127.746 122.820 0.098 0.000 2.132 223 A HA 0.391 4.703 4.320 -0.013 0.000 0.213 223 A C 0.503 178.107 177.584 0.032 0.000 1.154 223 A CA 0.190 52.274 52.037 0.079 0.000 0.753 223 A CB -0.094 18.967 19.000 0.100 0.000 0.826 223 A HN 0.771 nan 8.150 nan 0.000 0.469 224 L N -1.809 119.429 121.223 0.024 0.000 2.434 224 L HA 0.648 4.980 4.340 -0.013 0.000 0.260 224 L C -0.981 175.870 176.870 -0.031 0.000 0.983 224 L CA -0.348 54.462 54.840 -0.051 0.000 0.820 224 L CB 2.499 44.499 42.059 -0.099 0.000 1.361 224 L HN -0.013 nan 8.230 nan 0.000 0.410 225 T N 2.455 116.947 114.554 -0.105 0.000 2.912 225 T HA 0.591 4.933 4.350 -0.013 0.000 0.299 225 T C -1.340 173.301 174.700 -0.100 0.000 1.052 225 T CA -0.266 61.840 62.100 0.010 0.000 0.996 225 T CB 0.695 69.589 68.868 0.045 0.000 1.070 225 T HN 0.309 nan 8.240 nan 0.000 0.465 226 F N 2.211 122.187 119.950 0.043 0.000 2.408 226 F HA 0.655 5.181 4.527 -0.003 0.000 0.344 226 F C 1.133 176.971 175.800 0.063 0.000 1.112 226 F CA -0.407 57.622 58.000 0.048 0.000 1.096 226 F CB 1.818 40.847 39.000 0.049 0.000 1.129 226 F HN 0.687 nan 8.300 nan 0.000 0.486 227 G N 1.015 109.941 108.800 0.209 0.000 2.481 227 G HA2 0.674 4.627 3.960 -0.013 0.000 0.315 227 G HA3 0.674 4.627 3.960 -0.013 0.000 0.315 227 G C -1.499 173.536 174.900 0.225 0.000 1.231 227 G CA -0.939 44.288 45.100 0.213 0.000 0.968 227 G HN 0.858 nan 8.290 nan 0.000 0.482 228 A N 0.225 123.172 122.820 0.212 0.000 2.304 228 A HA 0.743 5.056 4.320 -0.013 0.000 0.301 228 A C 1.144 178.907 177.584 0.298 0.000 1.132 228 A CA 0.376 52.525 52.037 0.185 0.000 0.819 228 A CB 1.197 20.268 19.000 0.118 0.000 1.094 228 A HN 1.519 nan 8.150 nan 0.000 0.492 229 A N 1.421 124.386 122.820 0.242 0.000 1.864 229 A HA 0.186 4.498 4.320 -0.013 0.000 0.213 229 A C 1.825 179.516 177.584 0.178 0.000 1.266 229 A CA 1.564 53.800 52.037 0.332 0.000 0.612 229 A CB -0.224 18.875 19.000 0.165 0.000 0.940 229 A HN 0.784 nan 8.150 nan 0.000 0.463 230 K N -1.299 119.153 120.400 0.088 0.000 2.474 230 K HA 0.165 4.478 4.320 -0.013 0.000 0.204 230 K C -0.638 175.972 176.600 0.016 0.000 1.220 230 K CA 0.826 57.136 56.287 0.040 0.000 0.966 230 K CB 0.674 33.185 32.500 0.018 0.000 1.049 230 K HN 0.548 nan 8.250 nan 0.000 0.554 231 S N 0.077 115.783 115.700 0.009 0.000 2.537 231 S HA 0.331 4.794 4.470 -0.013 0.000 0.271 231 S C -0.489 174.109 174.600 -0.004 0.000 1.148 231 S CA -0.947 57.247 58.200 -0.009 0.000 0.868 231 S CB 1.352 64.525 63.200 -0.045 0.000 1.115 231 S HN 0.074 nan 8.310 nan 0.000 0.461 232 V N 0.457 120.379 119.914 0.013 0.000 2.775 232 V HA 0.664 4.777 4.120 -0.013 0.000 0.299 232 V C 0.960 177.071 176.094 0.029 0.000 1.062 232 V CA 0.423 62.744 62.300 0.035 0.000 1.063 232 V CB 1.049 32.901 31.823 0.050 0.000 0.994 232 V HN 1.406 nan 8.190 nan 0.000 0.483 233 S N 1.697 117.429 115.700 0.054 0.000 2.539 233 S HA 0.707 5.169 4.470 -0.013 0.000 0.221 233 S C 0.479 175.134 174.600 0.091 0.000 0.987 233 S CA 0.207 58.462 58.200 0.090 0.000 0.929 233 S CB 0.120 63.374 63.200 0.090 0.000 0.832 233 S HN 2.067 nan 8.310 nan 0.000 0.492 234 A N 1.440 124.306 122.820 0.077 0.000 2.589 234 A HA 0.737 5.049 4.320 -0.013 0.000 0.296 234 A C -3.368 174.269 177.584 0.089 0.000 1.062 234 A CA -1.557 50.539 52.037 0.098 0.000 0.686 234 A CB 0.575 19.592 19.000 0.028 0.000 1.282 234 A HN 0.150 nan 8.150 nan 0.000 0.404 235 P HA 0.400 nan 4.420 nan 0.000 0.268 235 P C 1.027 178.353 177.300 0.043 0.000 1.204 235 P CA 1.798 64.947 63.100 0.081 0.000 0.768 235 P CB 0.851 32.614 31.700 0.106 0.000 0.842 236 G N 1.185 110.009 108.800 0.038 0.000 2.176 236 G HA2 -0.217 3.735 3.960 -0.013 0.000 0.232 236 G HA3 -0.217 3.735 3.960 -0.013 0.000 0.232 236 G C 0.081 175.005 174.900 0.041 0.000 0.986 236 G CA -0.415 44.703 45.100 0.029 0.000 0.643 236 G HN 0.580 nan 8.290 nan 0.000 0.522 237 Q N 0.418 120.252 119.800 0.056 0.000 2.352 237 Q HA 0.560 4.892 4.340 -0.013 0.000 0.260 237 Q C 0.905 176.945 176.000 0.068 0.000 0.976 237 Q CA 0.547 56.397 55.803 0.078 0.000 0.881 237 Q CB 1.092 29.890 28.738 0.099 0.000 1.235 237 Q HN 0.798 nan 8.270 nan 0.000 0.419 238 I N -2.445 118.169 120.570 0.074 0.000 3.023 238 I HA 0.493 4.656 4.170 -0.013 0.000 0.312 238 I C 0.027 176.187 176.117 0.072 0.000 1.056 238 I CA -1.151 60.182 61.300 0.056 0.000 1.033 238 I CB 1.823 39.845 38.000 0.038 0.000 1.233 238 I HN 0.364 nan 8.210 nan 0.000 0.462 239 S N 1.649 117.370 115.700 0.035 0.000 2.563 239 S HA 0.016 4.478 4.470 -0.013 0.000 0.294 239 S C 0.858 175.462 174.600 0.006 0.000 1.279 239 S CA -0.101 58.102 58.200 0.005 0.000 1.069 239 S CB -0.139 63.010 63.200 -0.085 0.000 0.828 239 S HN 0.617 nan 8.310 nan 0.000 0.497 240 F N 4.569 124.529 119.950 0.015 0.000 2.269 240 F HA 0.048 4.560 4.527 -0.025 0.000 0.301 240 F C 1.707 177.509 175.800 0.004 0.000 1.082 240 F CA 1.004 59.011 58.000 0.011 0.000 1.360 240 F CB -0.407 38.598 39.000 0.009 0.000 1.041 240 F HN 0.543 nan 8.300 nan 0.000 0.512 241 K N 0.683 120.649 120.400 -0.723 0.000 2.103 241 K HA -0.102 4.210 4.320 -0.013 0.000 0.204 241 K C 1.933 178.417 176.600 -0.194 0.000 1.052 241 K CA 1.699 57.689 56.287 -0.496 0.000 0.945 241 K CB -0.290 31.851 32.500 -0.598 0.000 0.722 241 K HN 0.421 nan 8.250 nan 0.000 0.443 242 E N 0.779 120.886 120.200 -0.155 0.000 2.107 242 E HA -0.151 4.191 4.350 -0.013 0.000 0.191 242 E C 1.918 178.503 176.600 -0.026 0.000 0.982 242 E CA 0.521 56.878 56.400 -0.073 0.000 0.809 242 E CB 0.006 29.670 29.700 -0.059 0.000 0.756 242 E HN 0.064 nan 8.360 nan 0.000 0.459 243 L N 2.038 123.260 121.223 -0.002 0.000 2.046 243 L HA -0.202 4.130 4.340 -0.013 0.000 0.208 243 L C 1.956 178.846 176.870 0.034 0.000 1.077 243 L CA 1.612 56.473 54.840 0.034 0.000 0.747 243 L CB -0.586 41.517 42.059 0.073 0.000 0.896 243 L HN 0.126 nan 8.230 nan 0.000 0.432 244 N N -0.763 117.959 118.700 0.037 0.000 2.120 244 N HA -0.208 4.524 4.740 -0.013 0.000 0.188 244 N C 1.891 177.411 175.510 0.018 0.000 1.024 244 N CA 1.790 54.862 53.050 0.036 0.000 0.852 244 N CB -0.020 38.499 38.487 0.054 0.000 1.003 244 N HN 0.636 nan 8.380 nan 0.000 0.424 245 S N -0.011 115.691 115.700 0.004 0.000 2.368 245 S HA -0.046 4.416 4.470 -0.013 0.000 0.224 245 S C 2.315 176.924 174.600 0.014 0.000 1.029 245 S CA 1.180 59.383 58.200 0.005 0.000 0.988 245 S CB -0.780 62.416 63.200 -0.007 0.000 0.838 245 S HN 0.093 nan 8.310 nan 0.000 0.462 246 V N 2.412 122.335 119.914 0.015 0.000 2.332 246 V HA -0.126 3.986 4.120 -0.013 0.000 0.248 246 V C 2.560 178.674 176.094 0.033 0.000 1.055 246 V CA 1.785 64.098 62.300 0.022 0.000 1.038 246 V CB -0.908 30.928 31.823 0.021 0.000 0.651 246 V HN 0.462 nan 8.190 nan 0.000 0.450 247 L N -0.109 121.135 121.223 0.034 0.000 2.109 247 L HA -0.104 4.228 4.340 -0.013 0.000 0.207 247 L C 2.458 179.361 176.870 0.056 0.000 1.086 247 L CA 1.214 56.079 54.840 0.042 0.000 0.760 247 L CB -0.677 41.399 42.059 0.028 0.000 0.910 247 L HN 0.366 nan 8.230 nan 0.000 0.437 248 N N 0.276 119.000 118.700 0.041 0.000 2.188 248 N HA -0.167 4.565 4.740 -0.013 0.000 0.184 248 N C 1.828 177.388 175.510 0.083 0.000 1.018 248 N CA 1.084 54.167 53.050 0.054 0.000 0.858 248 N CB -0.234 38.269 38.487 0.027 0.000 0.989 248 N HN 0.171 nan 8.380 nan 0.000 0.426 249 L N 1.330 122.585 121.223 0.055 0.000 2.012 249 L HA -0.057 4.275 4.340 -0.013 0.000 0.210 249 L C 1.914 178.814 176.870 0.050 0.000 1.073 249 L CA 1.505 56.372 54.840 0.045 0.000 0.748 249 L CB -0.662 41.414 42.059 0.029 0.000 0.891 249 L HN 0.099 nan 8.230 nan 0.000 0.431 250 L N -1.210 120.047 121.223 0.057 0.000 2.376 250 L HA -0.144 4.189 4.340 -0.013 0.000 0.219 250 L C 2.442 179.346 176.870 0.057 0.000 1.133 250 L CA 0.834 55.702 54.840 0.046 0.000 0.816 250 L CB -0.706 41.381 42.059 0.047 0.000 0.933 250 L HN 0.465 nan 8.230 nan 0.000 0.449 251 H N 1.617 120.686 119.070 -0.002 0.000 2.357 251 H HA -0.190 4.375 4.556 0.015 0.000 0.301 251 H C 2.190 177.514 175.328 -0.007 0.000 1.082 251 H CA 1.923 57.968 56.048 -0.005 0.000 1.342 251 H CB 0.153 29.915 29.762 0.000 0.000 1.389 251 H HN 0.297 nan 8.280 nan 0.000 0.511 252 K N 0.007 120.384 120.400 -0.039 0.000 2.439 252 K HA 0.042 4.354 4.320 -0.013 0.000 0.197 252 K C 0.894 177.439 176.600 -0.091 0.000 1.041 252 K CA 0.580 56.813 56.287 -0.090 0.000 0.970 252 K CB 0.202 32.698 32.500 -0.006 0.000 0.773 252 K HN 0.021 nan 8.250 nan 0.000 0.479 253 S N 0.000 115.659 115.700 -0.069 0.000 2.498 253 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 253 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 253 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517