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_B 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 0.000 176.267 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 K N 0.935 121.292 120.400 -0.072 0.000 2.316 2 K HA 0.822 5.142 4.320 -0.001 0.000 0.234 2 K C -0.820 175.752 176.600 -0.047 0.000 1.054 2 K CA -1.034 55.209 56.287 -0.072 0.000 0.879 2 K CB 1.255 33.685 32.500 -0.118 0.000 1.252 2 K HN 0.687 nan 8.250 nan 0.000 0.471 3 R N 0.623 121.099 120.500 -0.039 0.000 2.694 3 R HA 0.138 4.477 4.340 -0.001 0.000 0.268 3 R C -0.342 175.952 176.300 -0.011 0.000 1.061 3 R CA 0.245 56.332 56.100 -0.022 0.000 1.133 3 R CB 0.467 30.756 30.300 -0.018 0.000 1.020 3 R HN 0.481 nan 8.270 nan 0.000 0.475 4 K N 0.573 120.971 120.400 -0.002 0.000 2.395 4 K HA 0.427 4.746 4.320 -0.001 0.000 0.247 4 K C -1.273 175.333 176.600 0.010 0.000 0.973 4 K CA -0.875 55.418 56.287 0.009 0.000 0.828 4 K CB 2.529 35.035 32.500 0.010 0.000 1.272 4 K HN 0.146 nan 8.250 nan 0.000 0.439 5 V N 2.483 122.407 119.914 0.017 0.000 2.334 5 V HA 0.184 4.303 4.120 -0.001 0.000 0.281 5 V C -0.632 175.470 176.094 0.013 0.000 1.016 5 V CA -0.615 61.696 62.300 0.019 0.000 0.832 5 V CB 1.174 33.016 31.823 0.032 0.000 0.999 5 V HN 0.623 nan 8.190 nan 0.000 0.439 6 Q N 4.141 123.947 119.800 0.009 0.000 2.303 6 Q HA 0.601 4.940 4.340 -0.001 0.000 0.257 6 Q C -0.773 175.230 176.000 0.005 0.000 0.941 6 Q CA -0.338 55.467 55.803 0.004 0.000 0.931 6 Q CB 1.717 30.455 28.738 -0.000 0.000 1.215 6 Q HN 0.733 nan 8.270 nan 0.000 0.437 7 V N 1.699 121.613 119.914 0.001 0.000 2.398 7 V HA 0.582 4.702 4.120 -0.001 0.000 0.282 7 V C -0.052 176.035 176.094 -0.012 0.000 1.014 7 V CA -0.755 61.544 62.300 -0.002 0.000 0.838 7 V CB 0.734 32.560 31.823 0.004 0.000 1.018 7 V HN 0.962 nan 8.190 nan 0.000 0.432 8 K N 2.531 122.921 120.400 -0.016 0.000 1.791 8 K HA -0.268 4.051 4.320 -0.001 0.000 0.140 8 K C 0.775 177.366 176.600 -0.015 0.000 1.312 8 K CA 1.748 58.022 56.287 -0.022 0.000 0.382 8 K CB -1.010 31.469 32.500 -0.035 0.000 0.635 8 K HN 0.705 nan 8.250 nan 0.000 0.838 9 N N 0.939 119.630 118.700 -0.015 0.000 2.467 9 N HA 0.053 4.792 4.740 -0.001 0.000 0.184 9 N C -0.002 175.501 175.510 -0.012 0.000 1.106 9 N CA 0.676 53.720 53.050 -0.010 0.000 0.892 9 N CB -0.004 38.478 38.487 -0.007 0.000 0.969 9 N HN 0.207 nan 8.380 nan 0.000 0.454 10 I N 1.575 122.136 120.570 -0.015 0.000 2.331 10 I HA 0.117 4.286 4.170 -0.001 0.000 0.292 10 I C 0.191 176.300 176.117 -0.013 0.000 0.998 10 I CA -0.021 61.269 61.300 -0.017 0.000 1.267 10 I CB 0.944 38.930 38.000 -0.023 0.000 1.386 10 I HN -0.276 nan 8.210 nan 0.000 0.476 11 T N 7.556 122.102 114.554 -0.013 0.000 2.853 11 T HA 0.515 4.864 4.350 -0.001 0.000 0.317 11 T C 0.418 175.114 174.700 -0.006 0.000 1.059 11 T CA -0.326 61.771 62.100 -0.006 0.000 0.954 11 T CB 0.361 69.227 68.868 -0.004 0.000 0.994 11 T HN 0.242 nan 8.240 nan 0.000 0.479 12 I N 2.320 122.890 120.570 -0.000 0.000 2.441 12 I HA 0.428 4.597 4.170 -0.001 0.000 0.287 12 I C 1.336 177.466 176.117 0.022 0.000 1.049 12 I CA 0.358 61.661 61.300 0.004 0.000 1.381 12 I CB 0.808 38.813 38.000 0.008 0.000 1.409 12 I HN 0.901 nan 8.210 nan 0.000 0.523 13 G N 4.150 112.971 108.800 0.035 0.000 2.134 13 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.209 13 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.209 13 G C -0.141 174.800 174.900 0.068 0.000 0.993 13 G CA -0.042 45.100 45.100 0.069 0.000 0.669 13 G HN 0.757 nan 8.290 nan 0.000 0.519 14 E N -0.466 119.756 120.200 0.036 0.000 2.290 14 E HA 0.531 4.881 4.350 -0.001 0.000 0.274 14 E C 0.952 177.548 176.600 -0.007 0.000 0.889 14 E CA 0.148 56.566 56.400 0.030 0.000 0.760 14 E CB 1.177 30.889 29.700 0.020 0.000 1.206 14 E HN 1.653 nan 8.360 nan 0.000 0.419 15 G N 3.948 112.751 108.800 0.005 0.000 2.550 15 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.277 15 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.277 15 G C -0.124 174.673 174.900 -0.172 0.000 1.190 15 G CA 0.056 45.105 45.100 -0.085 0.000 0.971 15 G HN 0.661 nan 8.290 nan 0.000 0.559 16 R N 1.610 121.884 120.500 -0.377 0.000 2.640 16 R HA 0.234 4.573 4.340 -0.001 0.000 0.270 16 R C -2.027 174.207 176.300 -0.110 0.000 1.024 16 R CA -0.581 55.368 56.100 -0.251 0.000 1.085 16 R CB 0.040 30.196 30.300 -0.240 0.000 0.963 16 R HN 0.254 nan 8.270 nan 0.000 0.426 17 P HA -0.014 nan 4.420 nan 0.000 0.267 17 P C -0.720 176.544 177.300 -0.060 0.000 1.200 17 P CA 0.270 63.344 63.100 -0.042 0.000 0.772 17 P CB 0.551 32.238 31.700 -0.023 0.000 0.855 18 K N 2.399 122.758 120.400 -0.068 0.000 2.144 18 K HA 0.418 4.738 4.320 -0.001 0.000 0.270 18 K C 0.202 176.732 176.600 -0.117 0.000 1.005 18 K CA -0.408 55.829 56.287 -0.084 0.000 0.932 18 K CB 0.614 33.064 32.500 -0.083 0.000 1.021 18 K HN 0.424 nan 8.250 nan 0.000 0.462 19 I N 1.399 121.908 120.570 -0.100 0.000 2.336 19 I HA 0.151 4.320 4.170 -0.001 0.000 0.292 19 I C -0.046 175.968 176.117 -0.171 0.000 0.991 19 I CA -0.772 60.462 61.300 -0.109 0.000 1.227 19 I CB 1.346 39.339 38.000 -0.013 0.000 1.366 19 I HN 0.400 nan 8.210 nan 0.000 0.466 20 C N 7.599 126.731 119.300 -0.280 0.000 2.379 20 C HA 0.743 5.203 4.460 -0.001 0.000 0.323 20 C C -0.231 174.690 174.990 -0.114 0.000 1.262 20 C CA -0.225 58.626 59.018 -0.278 0.000 1.581 20 C CB 0.765 28.162 27.740 -0.572 0.000 2.221 20 C HN 0.572 nan 8.230 nan 0.000 0.497 21 V N 8.546 128.407 119.914 -0.087 0.000 2.495 21 V HA 0.590 4.709 4.120 -0.001 0.000 0.298 21 V C -2.108 173.999 176.094 0.021 0.000 1.031 21 V CA -1.169 61.096 62.300 -0.059 0.000 0.871 21 V CB 2.003 33.635 31.823 -0.319 0.000 0.988 21 V HN 0.817 nan 8.190 nan 0.000 0.432 22 P HA 0.517 nan 4.420 nan 0.000 0.290 22 P C -0.917 176.398 177.300 0.025 0.000 1.275 22 P CA -0.517 62.634 63.100 0.085 0.000 0.841 22 P CB 1.795 33.556 31.700 0.100 0.000 1.042 23 I N 4.111 124.717 120.570 0.060 0.000 2.336 23 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 23 I C 1.389 177.551 176.117 0.074 0.000 0.991 23 I CA -0.523 60.795 61.300 0.030 0.000 1.227 23 I CB 1.089 39.088 38.000 -0.001 0.000 1.366 23 I HN 0.325 nan 8.210 nan 0.000 0.466 24 I N 2.601 123.118 120.570 -0.087 0.000 3.947 24 I HA 0.428 4.597 4.170 -0.001 0.000 0.327 24 I C 0.801 176.793 176.117 -0.209 0.000 1.519 24 I CA -0.484 60.620 61.300 -0.327 0.000 1.122 24 I CB 0.257 37.698 38.000 -0.932 0.000 1.146 24 I HN 0.493 nan 8.210 nan 0.000 0.442 25 G N 1.612 110.424 108.800 0.020 0.000 2.554 25 G HA2 0.121 4.080 3.960 -0.001 0.000 0.238 25 G HA3 0.121 4.080 3.960 -0.001 0.000 0.238 25 G C 0.637 175.700 174.900 0.272 0.000 1.259 25 G CA -0.285 44.872 45.100 0.095 0.000 0.843 25 G HN 0.146 nan 8.290 nan 0.000 0.582 26 K N 0.467 121.012 120.400 0.242 0.000 2.211 26 K HA 0.010 4.329 4.320 -0.001 0.000 0.201 26 K C 0.823 177.631 176.600 0.346 0.000 1.052 26 K CA 0.736 57.195 56.287 0.288 0.000 0.973 26 K CB -0.001 32.603 32.500 0.173 0.000 0.766 26 K HN 0.773 nan 8.250 nan 0.000 0.466 27 N N -0.709 118.182 118.700 0.318 0.000 2.577 27 N HA 0.128 4.867 4.740 -0.001 0.000 0.285 27 N C 0.452 176.178 175.510 0.361 0.000 1.309 27 N CA -0.741 52.527 53.050 0.362 0.000 0.798 27 N CB 1.218 39.815 38.487 0.183 0.000 1.463 27 N HN -0.325 nan 8.380 nan 0.000 0.518 28 K N 0.372 120.992 120.400 0.366 0.000 2.001 28 K HA -0.167 4.153 4.320 -0.001 0.000 0.214 28 K C 1.116 177.754 176.600 0.063 0.000 1.050 28 K CA 1.706 58.098 56.287 0.175 0.000 0.934 28 K CB -0.196 32.412 32.500 0.180 0.000 0.718 28 K HN 0.542 nan 8.250 nan 0.000 0.443 29 K N 0.339 120.782 120.400 0.072 0.000 2.044 29 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 29 K C 1.816 178.412 176.600 -0.006 0.000 1.049 29 K CA 1.985 58.287 56.287 0.025 0.000 0.927 29 K CB -0.154 32.367 32.500 0.035 0.000 0.713 29 K HN 0.242 nan 8.250 nan 0.000 0.443 30 D N 0.739 121.153 120.400 0.023 0.000 2.117 30 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 30 D C 1.901 178.178 176.300 -0.039 0.000 0.982 30 D CA 0.898 54.900 54.000 0.003 0.000 0.828 30 D CB -0.178 40.646 40.800 0.039 0.000 0.967 30 D HN 0.168 nan 8.370 nan 0.000 0.464 31 I N 0.280 120.825 120.570 -0.041 0.000 2.179 31 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 31 I C 2.034 178.024 176.117 -0.213 0.000 1.088 31 I CA 0.695 61.907 61.300 -0.146 0.000 1.357 31 I CB -0.082 37.769 38.000 -0.249 0.000 1.051 31 I HN -0.051 nan 8.210 nan 0.000 0.409 32 I N 0.732 121.183 120.570 -0.198 0.000 2.315 32 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 32 I C 2.443 178.384 176.117 -0.293 0.000 1.117 32 I CA 1.419 62.556 61.300 -0.272 0.000 1.404 32 I CB -0.617 37.255 38.000 -0.212 0.000 1.071 32 I HN 0.109 nan 8.210 nan 0.000 0.419 33 K N 0.567 120.858 120.400 -0.182 0.000 2.063 33 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 33 K C 1.939 178.453 176.600 -0.142 0.000 1.048 33 K CA 1.696 57.895 56.287 -0.146 0.000 0.928 33 K CB -0.017 32.435 32.500 -0.081 0.000 0.713 33 K HN 0.395 nan 8.250 nan 0.000 0.442 34 E N -0.209 119.911 120.200 -0.132 0.000 2.107 34 E HA -0.143 4.206 4.350 -0.001 0.000 0.191 34 E C 1.966 178.484 176.600 -0.138 0.000 0.982 34 E CA 0.856 57.189 56.400 -0.111 0.000 0.809 34 E CB -0.070 29.572 29.700 -0.097 0.000 0.756 34 E HN 0.385 nan 8.360 nan 0.000 0.459 35 A N 1.913 124.617 122.820 -0.194 0.000 1.902 35 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 35 A C 1.953 179.429 177.584 -0.181 0.000 1.181 35 A CA 1.436 53.359 52.037 -0.190 0.000 0.623 35 A CB -0.309 18.560 19.000 -0.219 0.000 0.818 35 A HN 0.040 nan 8.150 nan 0.000 0.443 36 K N -0.681 119.555 120.400 -0.273 0.000 2.209 36 K HA -0.153 4.166 4.320 -0.001 0.000 0.204 36 K C 1.927 178.476 176.600 -0.084 0.000 1.048 36 K CA 1.414 57.575 56.287 -0.210 0.000 0.940 36 K CB -0.073 32.259 32.500 -0.280 0.000 0.729 36 K HN 0.672 nan 8.250 nan 0.000 0.451 37 E N 0.566 120.723 120.200 -0.073 0.000 2.285 37 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 37 E C 1.379 177.992 176.600 0.021 0.000 0.997 37 E CA 0.398 56.791 56.400 -0.011 0.000 0.845 37 E CB 0.278 29.977 29.700 -0.001 0.000 0.782 37 E HN 0.225 nan 8.360 nan 0.000 0.491 38 L N 0.012 121.213 121.223 -0.036 0.000 2.616 38 L HA 0.127 4.466 4.340 -0.001 0.000 0.229 38 L C 2.166 179.008 176.870 -0.046 0.000 1.110 38 L CA -0.066 54.728 54.840 -0.077 0.000 0.884 38 L CB -0.005 41.949 42.059 -0.174 0.000 1.115 38 L HN -0.014 nan 8.230 nan 0.000 0.481 39 K N 1.770 122.161 120.400 -0.014 0.000 2.000 39 K HA -0.231 4.088 4.320 -0.001 0.000 0.218 39 K C 0.549 177.166 176.600 0.028 0.000 1.053 39 K CA 2.381 58.679 56.287 0.020 0.000 0.946 39 K CB 0.019 32.550 32.500 0.051 0.000 0.723 39 K HN 0.387 nan 8.250 nan 0.000 0.446 40 D N -0.761 119.663 120.400 0.040 0.000 2.755 40 D HA 0.248 4.888 4.640 -0.001 0.000 0.257 40 D C -0.583 175.759 176.300 0.068 0.000 1.291 40 D CA -0.410 53.618 54.000 0.047 0.000 0.836 40 D CB 0.682 41.509 40.800 0.045 0.000 1.059 40 D HN 0.299 nan 8.370 nan 0.000 0.486 41 A N -0.417 122.454 122.820 0.084 0.000 2.279 41 A HA 0.446 4.765 4.320 -0.001 0.000 0.303 41 A C 0.271 177.955 177.584 0.167 0.000 1.108 41 A CA -0.803 51.344 52.037 0.184 0.000 0.830 41 A CB 0.796 19.978 19.000 0.303 0.000 1.106 41 A HN 0.487 nan 8.150 nan 0.000 0.493 42 C N 2.087 121.539 119.300 0.252 0.000 2.756 42 C HA 0.448 4.907 4.460 -0.001 0.000 0.504 42 C C 0.092 175.215 174.990 0.221 0.000 1.028 42 C CA -0.185 58.940 59.018 0.180 0.000 1.167 42 C CB -3.007 24.811 27.740 0.130 0.000 1.444 42 C HN 0.614 nan 8.230 nan 0.000 0.577 43 L N -1.118 120.155 121.223 0.083 0.000 2.341 43 L HA 0.763 5.102 4.340 -0.001 0.000 0.254 43 L C -0.025 176.820 176.870 -0.041 0.000 1.040 43 L CA -0.097 54.733 54.840 -0.017 0.000 0.837 43 L CB 0.862 42.768 42.059 -0.255 0.000 1.425 43 L HN -0.030 nan 8.230 nan 0.000 0.414 44 D N 0.111 120.473 120.400 -0.063 0.000 2.525 44 D HA 0.378 5.017 4.640 -0.001 0.000 0.248 44 D C 0.205 176.465 176.300 -0.065 0.000 1.000 44 D CA 1.252 55.218 54.000 -0.056 0.000 0.923 44 D CB 1.258 42.023 40.800 -0.058 0.000 1.101 44 D HN 0.418 nan 8.370 nan 0.000 0.493 45 I N 1.078 121.595 120.570 -0.089 0.000 2.730 45 I HA 0.340 4.510 4.170 -0.001 0.000 0.298 45 I C -0.749 175.322 176.117 -0.077 0.000 1.089 45 I CA -0.793 60.465 61.300 -0.071 0.000 1.041 45 I CB 3.158 41.115 38.000 -0.072 0.000 1.235 45 I HN -0.312 nan 8.210 nan 0.000 0.423 46 I N 3.844 124.392 120.570 -0.036 0.000 2.404 46 I HA 0.309 4.479 4.170 -0.001 0.000 0.293 46 I C -0.183 175.972 176.117 0.063 0.000 0.992 46 I CA -0.418 60.870 61.300 -0.020 0.000 1.149 46 I CB 1.768 39.747 38.000 -0.035 0.000 1.315 46 I HN 0.588 nan 8.210 nan 0.000 0.446 47 E N 6.029 126.292 120.200 0.104 0.000 2.151 47 E HA 0.142 4.491 4.350 -0.001 0.000 0.275 47 E C -1.645 175.092 176.600 0.228 0.000 0.936 47 E CA -0.754 55.754 56.400 0.180 0.000 0.777 47 E CB 1.319 31.162 29.700 0.240 0.000 1.108 47 E HN 0.500 nan 8.360 nan 0.000 0.401 48 W N 6.741 128.051 121.300 0.017 0.000 2.311 48 W HA 0.263 4.922 4.660 -0.002 0.000 0.317 48 W C -0.620 175.838 176.519 -0.100 0.000 1.065 48 W CA -1.294 56.037 57.345 -0.023 0.000 1.364 48 W CB 0.604 30.075 29.460 0.017 0.000 1.233 48 W HN 0.440 nan 8.180 nan 0.000 0.409 49 R N 5.429 125.988 120.500 0.098 0.000 2.609 49 R HA 0.033 4.373 4.340 -0.001 0.000 0.271 49 R C 1.092 177.217 176.300 -0.291 0.000 1.403 49 R CA -0.093 55.955 56.100 -0.087 0.000 1.138 49 R CB 0.293 30.689 30.300 0.161 0.000 1.142 49 R HN 0.577 nan 8.270 nan 0.000 0.559 50 V N 2.621 122.014 119.914 -0.868 0.000 2.913 50 V HA -0.184 3.935 4.120 -0.001 0.000 0.260 50 V C 1.634 177.540 176.094 -0.313 0.000 1.098 50 V CA 2.008 63.719 62.300 -0.982 0.000 1.121 50 V CB -0.213 30.748 31.823 -1.436 0.000 0.714 50 V HN 0.634 nan 8.190 nan 0.000 0.487 51 D N -0.858 119.251 120.400 -0.485 0.000 2.218 51 D HA -0.262 4.377 4.640 -0.001 0.000 0.204 51 D C 1.870 177.967 176.300 -0.338 0.000 0.976 51 D CA 1.286 54.874 54.000 -0.687 0.000 0.853 51 D CB -0.541 39.505 40.800 -1.256 0.000 0.939 51 D HN 0.535 nan 8.370 nan 0.000 0.481 52 F N 0.337 120.204 119.950 -0.137 0.000 2.407 52 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 52 F C 0.979 176.860 175.800 0.134 0.000 1.097 52 F CA 0.001 58.001 58.000 -0.001 0.000 1.422 52 F CB -0.341 38.683 39.000 0.040 0.000 1.067 52 F HN -0.177 nan 8.300 nan 0.000 0.539 53 F N 2.017 122.078 119.950 0.185 0.000 2.533 53 F HA 0.058 4.584 4.527 -0.001 0.000 0.378 53 F C 1.420 177.309 175.800 0.147 0.000 1.070 53 F CA -0.777 57.353 58.000 0.217 0.000 1.172 53 F CB 0.187 39.360 39.000 0.287 0.000 1.085 53 F HN 0.033 nan 8.300 nan 0.000 0.552 54 E N 2.733 122.785 120.200 -0.246 0.000 2.118 54 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 54 E C 0.626 176.985 176.600 -0.403 0.000 0.992 54 E CA 1.365 57.605 56.400 -0.266 0.000 0.804 54 E CB -0.043 29.549 29.700 -0.180 0.000 0.741 54 E HN 0.559 nan 8.360 nan 0.000 0.458 55 N N 0.384 118.553 118.700 -0.886 0.000 2.389 55 N HA -0.002 4.737 4.740 -0.001 0.000 0.237 55 N C 0.757 176.131 175.510 -0.227 0.000 1.148 55 N CA 0.013 52.733 53.050 -0.550 0.000 0.854 55 N CB 0.815 39.016 38.487 -0.477 0.000 1.115 55 N HN -0.036 nan 8.380 nan 0.000 0.492 56 V N 0.355 120.240 119.914 -0.047 0.000 2.626 56 V HA -0.159 3.960 4.120 -0.001 0.000 0.252 56 V C 1.479 177.748 176.094 0.293 0.000 1.067 56 V CA 1.701 64.201 62.300 0.333 0.000 1.081 56 V CB -0.075 31.980 31.823 0.387 0.000 0.686 56 V HN 0.349 nan 8.190 nan 0.000 0.468 57 E N 0.169 120.402 120.200 0.056 0.000 2.478 57 E HA -0.054 4.295 4.350 -0.001 0.000 0.198 57 E C 0.839 177.373 176.600 -0.111 0.000 1.046 57 E CA 0.080 56.342 56.400 -0.231 0.000 0.870 57 E CB -0.083 29.429 29.700 -0.315 0.000 0.818 57 E HN 0.633 nan 8.360 nan 0.000 0.527 58 N N 1.122 119.873 118.700 0.085 0.000 2.501 58 N HA 0.123 4.862 4.740 -0.001 0.000 0.245 58 N C 0.782 176.434 175.510 0.238 0.000 0.974 58 N CA -0.211 52.915 53.050 0.126 0.000 0.941 58 N CB 0.726 39.273 38.487 0.099 0.000 1.122 58 N HN -0.020 nan 8.380 nan 0.000 0.507 59 I N 2.631 123.351 120.570 0.250 0.000 2.208 59 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 59 I C 2.404 178.631 176.117 0.183 0.000 1.097 59 I CA 1.004 62.434 61.300 0.217 0.000 1.363 59 I CB -0.164 37.924 38.000 0.147 0.000 1.051 59 I HN 0.528 nan 8.210 nan 0.000 0.413 60 K N 1.654 122.153 120.400 0.166 0.000 2.020 60 K HA -0.241 4.078 4.320 -0.001 0.000 0.212 60 K C 1.890 178.614 176.600 0.207 0.000 1.050 60 K CA 1.885 58.270 56.287 0.164 0.000 0.929 60 K CB -0.212 32.369 32.500 0.134 0.000 0.714 60 K HN 0.333 nan 8.250 nan 0.000 0.443 61 E N -0.655 119.692 120.200 0.246 0.000 2.150 61 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 61 E C 1.923 178.767 176.600 0.406 0.000 0.985 61 E CA 1.086 57.683 56.400 0.329 0.000 0.814 61 E CB 0.067 29.981 29.700 0.356 0.000 0.752 61 E HN 0.070 nan 8.360 nan 0.000 0.466 62 V N 1.751 121.918 119.914 0.423 0.000 2.295 62 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 62 V C 2.093 178.336 176.094 0.249 0.000 1.049 62 V CA 1.747 64.277 62.300 0.384 0.000 1.024 62 V CB -0.355 31.670 31.823 0.336 0.000 0.648 62 V HN 0.205 nan 8.190 nan 0.000 0.447 63 K N -0.171 120.320 120.400 0.152 0.000 2.097 63 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 63 K C 2.078 178.711 176.600 0.055 0.000 1.049 63 K CA 1.500 57.787 56.287 -0.000 0.000 0.933 63 K CB -0.218 32.291 32.500 0.015 0.000 0.717 63 K HN 0.573 nan 8.250 nan 0.000 0.442 64 E N 0.645 120.973 120.200 0.214 0.000 2.153 64 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 64 E C 2.026 178.715 176.600 0.148 0.000 0.988 64 E CA 1.064 57.619 56.400 0.258 0.000 0.811 64 E CB -0.026 29.804 29.700 0.216 0.000 0.746 64 E HN 0.051 nan 8.360 nan 0.000 0.466 65 V N 1.411 121.358 119.914 0.054 0.000 2.307 65 V HA -0.240 3.879 4.120 -0.001 0.000 0.245 65 V C 2.332 178.316 176.094 -0.184 0.000 1.045 65 V CA 1.325 63.545 62.300 -0.134 0.000 1.024 65 V CB -0.437 31.154 31.823 -0.386 0.000 0.651 65 V HN 0.272 nan 8.190 nan 0.000 0.449 66 L N -1.263 119.878 121.223 -0.136 0.000 2.013 66 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 66 L C 2.622 179.423 176.870 -0.114 0.000 1.073 66 L CA 2.055 56.799 54.840 -0.160 0.000 0.753 66 L CB -0.687 41.249 42.059 -0.205 0.000 0.890 66 L HN 0.315 nan 8.230 nan 0.000 0.432 67 Y N -0.114 120.192 120.300 0.010 0.000 2.128 67 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 67 Y C 2.686 178.584 175.900 -0.002 0.000 1.154 67 Y CA 1.825 59.931 58.100 0.010 0.000 1.149 67 Y CB -0.553 37.916 38.460 0.015 0.000 0.976 67 Y HN 0.257 nan 8.280 nan 0.000 0.505 68 E N -0.172 120.114 120.200 0.144 0.000 2.107 68 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 68 E C 2.125 178.807 176.600 0.137 0.000 0.982 68 E CA 0.766 57.231 56.400 0.108 0.000 0.809 68 E CB -0.252 29.519 29.700 0.118 0.000 0.756 68 E HN 0.308 nan 8.360 nan 0.000 0.459 69 L N 1.423 122.675 121.223 0.049 0.000 1.989 69 L HA -0.203 4.136 4.340 -0.001 0.000 0.211 69 L C 2.266 179.194 176.870 0.096 0.000 1.071 69 L CA 1.745 56.604 54.840 0.030 0.000 0.749 69 L CB -0.517 41.425 42.059 -0.194 0.000 0.890 69 L HN 0.031 nan 8.230 nan 0.000 0.431 70 R N -0.381 120.153 120.500 0.058 0.000 2.096 70 R HA -0.189 4.150 4.340 -0.001 0.000 0.240 70 R C 2.561 178.921 176.300 0.100 0.000 1.139 70 R CA 1.506 57.664 56.100 0.096 0.000 0.952 70 R CB -1.492 28.886 30.300 0.129 0.000 0.854 70 R HN 0.573 nan 8.270 nan 0.000 0.436 71 S N -0.243 115.456 115.700 -0.001 0.000 2.423 71 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 71 S C 1.600 176.028 174.600 -0.286 0.000 1.028 71 S CA 1.335 59.422 58.200 -0.188 0.000 1.000 71 S CB -0.068 62.931 63.200 -0.335 0.000 0.797 71 S HN 0.379 nan 8.310 nan 0.000 0.487 72 Y N 1.059 121.367 120.300 0.014 0.000 2.239 72 Y HA 0.360 4.909 4.550 -0.001 0.000 0.293 72 Y C 1.610 177.521 175.900 0.019 0.000 1.126 72 Y CA 0.461 58.563 58.100 0.003 0.000 1.128 72 Y CB -0.151 38.294 38.460 -0.024 0.000 1.066 72 Y HN 0.314 nan 8.280 nan 0.000 0.516 73 I N -0.865 119.809 120.570 0.172 0.000 3.595 73 I HA 0.245 4.415 4.170 -0.001 0.000 0.336 73 I C 1.237 177.405 176.117 0.085 0.000 1.402 73 I CA 0.041 61.397 61.300 0.094 0.000 1.223 73 I CB -0.342 37.683 38.000 0.040 0.000 1.455 73 I HN 0.188 nan 8.210 nan 0.000 0.456 74 H N 1.786 120.864 119.070 0.014 0.000 2.352 74 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 74 H C 1.246 176.577 175.328 0.006 0.000 1.097 74 H CA 2.305 58.356 56.048 0.004 0.000 1.311 74 H CB 0.317 30.074 29.762 -0.010 0.000 1.377 74 H HN 0.477 nan 8.280 nan 0.000 0.504 75 D N -0.282 120.119 120.400 0.001 0.000 2.350 75 D HA 0.097 4.736 4.640 -0.001 0.000 0.213 75 D C 0.120 176.394 176.300 -0.044 0.000 1.031 75 D CA 0.161 54.130 54.000 -0.051 0.000 0.861 75 D CB 0.553 41.373 40.800 0.033 0.000 0.926 75 D HN 0.389 nan 8.370 nan 0.000 0.520 76 I N 2.119 122.672 120.570 -0.028 0.000 2.396 76 I HA 0.164 4.333 4.170 -0.001 0.000 0.292 76 I C -2.206 173.892 176.117 -0.031 0.000 0.999 76 I CA -2.099 59.186 61.300 -0.025 0.000 1.310 76 I CB 1.224 39.213 38.000 -0.017 0.000 1.404 76 I HN -0.419 nan 8.210 nan 0.000 0.496 77 P HA 0.038 nan 4.420 nan 0.000 0.264 77 P C -0.915 176.389 177.300 0.006 0.000 1.193 77 P CA -0.063 63.028 63.100 -0.015 0.000 0.763 77 P CB 0.478 32.170 31.700 -0.014 0.000 0.810 78 L N 5.241 126.481 121.223 0.029 0.000 2.349 78 L HA 0.504 4.844 4.340 -0.001 0.000 0.278 78 L C -1.276 175.667 176.870 0.122 0.000 0.996 78 L CA -0.874 54.012 54.840 0.076 0.000 0.825 78 L CB 1.337 43.444 42.059 0.080 0.000 1.243 78 L HN 0.128 nan 8.230 nan 0.000 0.412 79 L N 5.321 126.635 121.223 0.153 0.000 2.295 79 L HA 0.549 4.888 4.340 -0.001 0.000 0.285 79 L C -1.407 175.622 176.870 0.265 0.000 1.035 79 L CA 0.048 54.999 54.840 0.186 0.000 0.806 79 L CB 1.152 43.312 42.059 0.168 0.000 1.214 79 L HN 0.583 nan 8.230 nan 0.000 0.426 80 F N 4.186 124.194 119.950 0.098 0.000 2.388 80 F HA 0.640 5.166 4.527 -0.001 0.000 0.358 80 F C -0.463 175.355 175.800 0.029 0.000 1.122 80 F CA -0.018 58.024 58.000 0.070 0.000 1.056 80 F CB 1.217 40.236 39.000 0.033 0.000 1.155 80 F HN 0.558 nan 8.300 nan 0.000 0.461 81 T N 7.198 121.495 114.554 -0.428 0.000 2.879 81 T HA 0.308 4.657 4.350 -0.001 0.000 0.290 81 T C -1.509 172.927 174.700 -0.439 0.000 0.993 81 T CA -0.352 61.578 62.100 -0.284 0.000 0.975 81 T CB 0.947 69.756 68.868 -0.099 0.000 0.981 81 T HN 0.444 nan 8.240 nan 0.000 0.439 82 F N 3.908 123.630 119.950 -0.380 0.000 2.347 82 F HA 0.643 5.169 4.527 -0.001 0.000 0.366 82 F C 0.072 175.841 175.800 -0.051 0.000 1.107 82 F CA -1.123 56.712 58.000 -0.275 0.000 1.058 82 F CB 0.644 39.500 39.000 -0.240 0.000 1.236 82 F HN 0.313 nan 8.300 nan 0.000 0.456 83 R N 4.165 124.443 120.500 -0.370 0.000 2.216 83 R HA 0.311 4.650 4.340 -0.001 0.000 0.332 83 R C -0.300 175.829 176.300 -0.286 0.000 1.056 83 R CA -0.185 55.779 56.100 -0.227 0.000 0.901 83 R CB 0.424 30.548 30.300 -0.294 0.000 1.039 83 R HN 0.684 nan 8.270 nan 0.000 0.456 84 S N 2.283 117.995 115.700 0.020 0.000 2.593 84 S HA 0.058 4.527 4.470 -0.001 0.000 0.269 84 S C 1.313 175.870 174.600 -0.073 0.000 1.334 84 S CA -0.630 57.625 58.200 0.091 0.000 1.015 84 S CB 1.287 64.549 63.200 0.102 0.000 0.912 84 S HN 0.348 nan 8.310 nan 0.000 0.541 85 V N 1.957 121.842 119.914 -0.049 0.000 2.324 85 V HA -0.184 3.935 4.120 -0.001 0.000 0.250 85 V C 2.511 178.535 176.094 -0.117 0.000 1.060 85 V CA 1.948 64.180 62.300 -0.112 0.000 1.042 85 V CB -1.147 30.635 31.823 -0.069 0.000 0.650 85 V HN 0.815 nan 8.190 nan 0.000 0.450 86 V N -0.077 119.801 119.914 -0.061 0.000 2.392 86 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 86 V C 1.691 177.758 176.094 -0.045 0.000 1.059 86 V CA 1.890 64.167 62.300 -0.038 0.000 1.051 86 V CB -0.632 31.196 31.823 0.008 0.000 0.658 86 V HN 0.666 nan 8.190 nan 0.000 0.455 87 E N -0.617 119.550 120.200 -0.054 0.000 2.651 87 E HA 0.414 4.763 4.350 -0.001 0.000 0.213 87 E C 1.213 177.728 176.600 -0.143 0.000 1.028 87 E CA 0.531 56.932 56.400 0.002 0.000 1.183 87 E CB 0.518 30.260 29.700 0.070 0.000 1.188 87 E HN 0.579 nan 8.360 nan 0.000 0.444 88 G N 0.781 109.352 108.800 -0.382 0.000 2.179 88 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.220 88 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.220 88 G C 0.642 175.308 174.900 -0.391 0.000 0.990 88 G CA -0.431 44.329 45.100 -0.567 0.000 0.646 88 G HN 0.505 nan 8.290 nan 0.000 0.517 89 G N -0.477 108.121 108.800 -0.337 0.000 2.667 89 G HA2 0.456 4.415 3.960 -0.001 0.000 0.250 89 G HA3 0.456 4.415 3.960 -0.001 0.000 0.250 89 G C 0.466 175.127 174.900 -0.398 0.000 1.212 89 G CA 0.595 45.451 45.100 -0.406 0.000 0.874 89 G HN 0.378 nan 8.290 nan 0.000 0.561 90 E N -1.095 118.803 120.200 -0.505 0.000 2.526 90 E HA 0.122 4.471 4.350 -0.001 0.000 0.208 90 E C 0.007 176.442 176.600 -0.274 0.000 0.997 90 E CA 0.106 56.264 56.400 -0.403 0.000 0.961 90 E CB 0.153 29.527 29.700 -0.544 0.000 1.030 90 E HN 0.361 nan 8.360 nan 0.000 0.483 91 K N 1.460 121.711 120.400 -0.249 0.000 2.471 91 K HA 0.250 4.569 4.320 -0.001 0.000 0.252 91 K C -1.026 175.619 176.600 0.076 0.000 0.938 91 K CA -0.932 55.309 56.287 -0.077 0.000 0.796 91 K CB 1.846 34.325 32.500 -0.035 0.000 1.161 91 K HN -0.070 nan 8.250 nan 0.000 0.425 92 L N 2.743 124.003 121.223 0.061 0.000 2.380 92 L HA 0.608 4.947 4.340 -0.001 0.000 0.273 92 L C -0.112 176.833 176.870 0.126 0.000 1.138 92 L CA -0.240 54.652 54.840 0.088 0.000 0.832 92 L CB -0.386 41.688 42.059 0.024 0.000 1.124 92 L HN 0.629 nan 8.230 nan 0.000 0.454 93 I N -0.734 119.918 120.570 0.136 0.000 2.827 93 I HA 0.696 4.866 4.170 -0.001 0.000 0.298 93 I C 0.023 176.176 176.117 0.060 0.000 1.235 93 I CA -0.888 60.461 61.300 0.082 0.000 1.021 93 I CB 2.250 40.290 38.000 0.066 0.000 1.259 93 I HN 0.788 nan 8.210 nan 0.000 0.427 94 S N 3.429 119.160 115.700 0.053 0.000 2.573 94 S HA 0.184 4.653 4.470 -0.001 0.000 0.277 94 S C 0.935 175.574 174.600 0.066 0.000 1.346 94 S CA -0.181 58.048 58.200 0.048 0.000 1.034 94 S CB 1.302 64.529 63.200 0.045 0.000 0.879 94 S HN 0.956 nan 8.310 nan 0.000 0.528 95 R N 0.474 120.992 120.500 0.031 0.000 2.148 95 R HA -0.121 4.218 4.340 -0.001 0.000 0.227 95 R C 1.445 177.785 176.300 0.067 0.000 1.103 95 R CA 1.525 57.637 56.100 0.021 0.000 0.983 95 R CB -0.335 29.951 30.300 -0.023 0.000 0.874 95 R HN 0.856 nan 8.270 nan 0.000 0.451 96 D N -0.652 119.783 120.400 0.059 0.000 2.183 96 D HA -0.185 4.454 4.640 -0.001 0.000 0.203 96 D C 1.439 177.777 176.300 0.064 0.000 0.969 96 D CA 0.837 54.867 54.000 0.051 0.000 0.842 96 D CB -0.070 40.753 40.800 0.040 0.000 0.957 96 D HN 0.350 nan 8.370 nan 0.000 0.484 97 Y N -0.573 119.707 120.300 -0.033 0.000 2.314 97 Y HA -0.183 4.366 4.550 -0.001 0.000 0.293 97 Y C 2.026 177.859 175.900 -0.113 0.000 1.129 97 Y CA 1.045 59.100 58.100 -0.076 0.000 1.201 97 Y CB -0.244 38.161 38.460 -0.091 0.000 0.999 97 Y HN -0.035 nan 8.280 nan 0.000 0.541 98 Y N 0.546 120.696 120.300 -0.250 0.000 2.224 98 Y HA -0.254 4.295 4.550 -0.001 0.000 0.289 98 Y C 2.274 178.005 175.900 -0.281 0.000 1.146 98 Y CA 2.297 60.188 58.100 -0.348 0.000 1.182 98 Y CB -0.560 37.772 38.460 -0.213 0.000 0.983 98 Y HN 0.052 nan 8.280 nan 0.000 0.524 99 T N -0.928 113.590 114.554 -0.061 0.000 2.770 99 T HA -0.138 4.211 4.350 -0.001 0.000 0.263 99 T C 1.777 176.321 174.700 -0.260 0.000 1.039 99 T CA 1.952 63.987 62.100 -0.108 0.000 1.142 99 T CB -0.568 68.286 68.868 -0.024 0.000 0.868 99 T HN 0.347 nan 8.240 nan 0.000 0.435 100 T N 2.522 116.905 114.554 -0.285 0.000 2.788 100 T HA -0.036 4.313 4.350 -0.001 0.000 0.268 100 T C 1.888 176.332 174.700 -0.428 0.000 1.044 100 T CA 0.781 62.689 62.100 -0.320 0.000 1.139 100 T CB -0.432 68.303 68.868 -0.222 0.000 0.867 100 T HN 0.093 nan 8.240 nan 0.000 0.454 101 L N 2.130 122.965 121.223 -0.647 0.000 1.970 101 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 101 L C 2.045 178.689 176.870 -0.377 0.000 1.071 101 L CA 1.803 56.291 54.840 -0.587 0.000 0.751 101 L CB -0.872 40.749 42.059 -0.731 0.000 0.889 101 L HN 0.128 nan 8.230 nan 0.000 0.432 102 N N -0.145 118.334 118.700 -0.367 0.000 2.166 102 N HA -0.190 4.549 4.740 -0.001 0.000 0.186 102 N C 1.799 177.177 175.510 -0.220 0.000 1.019 102 N CA 1.495 54.396 53.050 -0.248 0.000 0.856 102 N CB -0.143 38.180 38.487 -0.274 0.000 0.993 102 N HN 0.489 nan 8.380 nan 0.000 0.426 103 K N 0.866 121.095 120.400 -0.284 0.000 2.031 103 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 103 K C 1.833 178.260 176.600 -0.289 0.000 1.049 103 K CA 0.674 56.730 56.287 -0.384 0.000 0.939 103 K CB 0.048 32.133 32.500 -0.691 0.000 0.717 103 K HN 0.116 nan 8.250 nan 0.000 0.438 104 E N 0.859 120.892 120.200 -0.278 0.000 2.058 104 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 104 E C 2.052 178.560 176.600 -0.155 0.000 0.997 104 E CA 1.040 57.334 56.400 -0.177 0.000 0.801 104 E CB -0.076 29.525 29.700 -0.165 0.000 0.746 104 E HN 0.208 nan 8.360 nan 0.000 0.450 105 I N 0.706 121.109 120.570 -0.278 0.000 2.202 105 I HA -0.188 3.982 4.170 -0.001 0.000 0.242 105 I C 2.566 178.526 176.117 -0.261 0.000 1.091 105 I CA 0.964 62.027 61.300 -0.397 0.000 1.368 105 I CB -1.466 35.985 38.000 -0.915 0.000 1.058 105 I HN 0.003 nan 8.210 nan 0.000 0.410 106 S N 0.973 116.575 115.700 -0.163 0.000 2.419 106 S HA -0.217 4.252 4.470 -0.001 0.000 0.233 106 S C 1.790 176.432 174.600 0.069 0.000 1.016 106 S CA 1.659 59.847 58.200 -0.020 0.000 0.974 106 S CB -0.403 62.853 63.200 0.093 0.000 0.786 106 S HN 0.454 nan 8.310 nan 0.000 0.492 107 N N 0.661 119.464 118.700 0.171 0.000 2.459 107 N HA -0.055 4.684 4.740 -0.001 0.000 0.181 107 N C 1.663 177.210 175.510 0.061 0.000 1.046 107 N CA 1.655 54.824 53.050 0.199 0.000 0.904 107 N CB -0.384 38.277 38.487 0.290 0.000 0.964 107 N HN 0.620 nan 8.380 nan 0.000 0.444 108 T N -4.101 110.451 114.554 -0.004 0.000 3.035 108 T HA 0.138 4.488 4.350 -0.001 0.000 0.268 108 T C 1.581 176.279 174.700 -0.002 0.000 1.109 108 T CA 0.825 62.916 62.100 -0.015 0.000 1.119 108 T CB -0.484 68.308 68.868 -0.127 0.000 0.900 108 T HN 0.233 nan 8.240 nan 0.000 0.503 109 G N 1.139 109.927 108.800 -0.020 0.000 2.184 109 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.264 109 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.264 109 G C 0.665 175.551 174.900 -0.023 0.000 0.975 109 G CA 0.493 45.584 45.100 -0.016 0.000 0.642 109 G HN 0.575 nan 8.290 nan 0.000 0.536 110 L N -0.375 120.819 121.223 -0.048 0.000 2.477 110 L HA 0.286 4.625 4.340 -0.001 0.000 0.220 110 L C 1.110 177.956 176.870 -0.040 0.000 1.106 110 L CA 0.234 55.043 54.840 -0.052 0.000 0.851 110 L CB 0.255 42.248 42.059 -0.111 0.000 0.994 110 L HN 0.156 nan 8.230 nan 0.000 0.462 111 V N -0.106 119.783 119.914 -0.041 0.000 2.612 111 V HA 0.144 4.263 4.120 -0.001 0.000 0.301 111 V C 0.297 176.397 176.094 0.011 0.000 1.046 111 V CA -0.444 61.859 62.300 0.006 0.000 0.946 111 V CB 1.954 33.778 31.823 0.002 0.000 1.003 111 V HN 0.103 nan 8.190 nan 0.000 0.459 112 D N 2.269 122.689 120.400 0.034 0.000 2.324 112 D HA 0.213 4.852 4.640 -0.001 0.000 0.212 112 D C -0.132 176.197 176.300 0.048 0.000 0.984 112 D CA 0.791 54.807 54.000 0.026 0.000 0.885 112 D CB 0.865 41.674 40.800 0.015 0.000 0.996 112 D HN 0.251 nan 8.370 nan 0.000 0.505 113 L N 0.394 121.664 121.223 0.079 0.000 2.415 113 L HA 0.510 4.849 4.340 -0.001 0.000 0.256 113 L C -0.499 176.453 176.870 0.136 0.000 1.010 113 L CA -1.078 53.819 54.840 0.095 0.000 0.826 113 L CB 2.515 44.632 42.059 0.097 0.000 1.405 113 L HN -0.116 nan 8.230 nan 0.000 0.410 114 I N -2.406 118.241 120.570 0.128 0.000 2.769 114 I HA 0.671 4.840 4.170 -0.001 0.000 0.298 114 I C -1.688 174.511 176.117 0.137 0.000 1.128 114 I CA -0.532 60.867 61.300 0.164 0.000 1.031 114 I CB 2.481 40.566 38.000 0.141 0.000 1.235 114 I HN 0.515 nan 8.210 nan 0.000 0.423 115 D N 4.891 125.377 120.400 0.143 0.000 2.344 115 D HA 0.548 5.187 4.640 -0.001 0.000 0.239 115 D C -1.253 175.151 176.300 0.174 0.000 1.064 115 D CA -0.226 53.861 54.000 0.145 0.000 0.829 115 D CB 2.313 43.197 40.800 0.141 0.000 1.129 115 D HN 0.459 nan 8.370 nan 0.000 0.506 116 V N 3.476 123.501 119.914 0.185 0.000 2.628 116 V HA 0.323 4.442 4.120 -0.001 0.000 0.306 116 V C 0.155 176.381 176.094 0.220 0.000 1.045 116 V CA -0.946 61.509 62.300 0.259 0.000 0.905 116 V CB 1.867 33.813 31.823 0.207 0.000 0.997 116 V HN 0.461 nan 8.190 nan 0.000 0.436 117 E N 2.386 122.724 120.200 0.229 0.000 2.259 117 E HA 0.155 4.504 4.350 -0.001 0.000 0.281 117 E C 0.626 177.308 176.600 0.137 0.000 1.037 117 E CA -0.482 56.007 56.400 0.149 0.000 0.854 117 E CB 1.605 31.370 29.700 0.109 0.000 1.051 117 E HN 0.595 nan 8.360 nan 0.000 0.409 118 L N 3.961 125.270 121.223 0.143 0.000 2.043 118 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 118 L C 1.327 178.391 176.870 0.324 0.000 1.075 118 L CA 1.881 56.844 54.840 0.204 0.000 0.752 118 L CB -0.232 41.956 42.059 0.214 0.000 0.891 118 L HN 0.574 nan 8.230 nan 0.000 0.432 119 F N -1.255 118.701 119.950 0.009 0.000 2.771 119 F HA -0.016 4.511 4.527 -0.001 0.000 0.299 119 F C 2.037 177.818 175.800 -0.032 0.000 1.177 119 F CA 0.394 58.391 58.000 -0.006 0.000 1.450 119 F CB -0.851 38.151 39.000 0.004 0.000 1.114 119 F HN 0.214 nan 8.300 nan 0.000 0.587 120 M N -0.236 119.432 119.600 0.113 0.000 2.595 120 M HA 0.270 4.749 4.480 -0.001 0.000 0.248 120 M C 0.807 177.100 176.300 -0.012 0.000 1.119 120 M CA 0.426 55.715 55.300 -0.018 0.000 1.079 120 M CB -0.454 32.069 32.600 -0.128 0.000 1.472 120 M HN 0.099 nan 8.290 nan 0.000 0.501 121 G N -0.208 108.600 108.800 0.014 0.000 2.712 121 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.686 121 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.686 121 G C -0.295 174.614 174.900 0.016 0.000 1.181 121 G CA -0.392 44.705 45.100 -0.004 0.000 0.762 121 G HN 0.259 nan 8.290 nan 0.000 0.641 122 D N 0.306 120.712 120.400 0.010 0.000 2.149 122 D HA -0.062 4.577 4.640 -0.001 0.000 0.198 122 D C 2.237 178.552 176.300 0.025 0.000 0.990 122 D CA 1.462 55.475 54.000 0.021 0.000 0.839 122 D CB 0.106 40.914 40.800 0.013 0.000 0.948 122 D HN 0.538 nan 8.370 nan 0.000 0.460 123 E N 0.411 120.620 120.200 0.015 0.000 2.035 123 E HA -0.157 4.192 4.350 -0.001 0.000 0.204 123 E C 2.387 179.004 176.600 0.028 0.000 1.025 123 E CA 0.839 57.249 56.400 0.017 0.000 0.835 123 E CB -0.462 29.242 29.700 0.007 0.000 0.764 123 E HN 0.138 nan 8.360 nan 0.000 0.457 124 V N 1.619 121.553 119.914 0.033 0.000 2.287 124 V HA -0.267 3.852 4.120 -0.001 0.000 0.248 124 V C 2.489 178.630 176.094 0.078 0.000 1.053 124 V CA 1.691 64.026 62.300 0.059 0.000 1.027 124 V CB -0.494 31.367 31.823 0.063 0.000 0.646 124 V HN 0.225 nan 8.190 nan 0.000 0.447 125 I N 0.064 120.678 120.570 0.073 0.000 2.142 125 I HA -0.217 3.952 4.170 -0.001 0.000 0.240 125 I C 2.345 178.499 176.117 0.063 0.000 1.078 125 I CA 1.725 63.072 61.300 0.079 0.000 1.343 125 I CB -0.618 37.428 38.000 0.077 0.000 1.046 125 I HN 0.294 nan 8.210 nan 0.000 0.405 126 D N 0.685 121.118 120.400 0.055 0.000 2.116 126 D HA -0.254 4.385 4.640 -0.001 0.000 0.193 126 D C 1.983 178.317 176.300 0.056 0.000 0.998 126 D CA 1.398 55.431 54.000 0.054 0.000 0.836 126 D CB -0.311 40.517 40.800 0.047 0.000 0.951 126 D HN 0.397 nan 8.370 nan 0.000 0.449 127 E N 0.217 120.447 120.200 0.049 0.000 2.058 127 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 127 E C 2.020 178.655 176.600 0.058 0.000 0.997 127 E CA 1.172 57.600 56.400 0.046 0.000 0.801 127 E CB 0.113 29.826 29.700 0.021 0.000 0.746 127 E HN 0.050 nan 8.360 nan 0.000 0.450 128 V N 0.227 120.171 119.914 0.049 0.000 2.323 128 V HA -0.207 3.912 4.120 -0.001 0.000 0.244 128 V C 2.414 178.528 176.094 0.033 0.000 1.041 128 V CA 1.320 63.648 62.300 0.046 0.000 1.025 128 V CB -0.272 31.579 31.823 0.046 0.000 0.656 128 V HN 0.203 nan 8.190 nan 0.000 0.451 129 V N 0.755 120.668 119.914 -0.002 0.000 2.233 129 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 129 V C 2.376 178.389 176.094 -0.136 0.000 1.050 129 V CA 2.512 64.742 62.300 -0.116 0.000 1.010 129 V CB -0.994 30.815 31.823 -0.023 0.000 0.637 129 V HN 0.544 nan 8.190 nan 0.000 0.444 130 N N -0.193 118.526 118.700 0.032 0.000 2.021 130 N HA -0.223 4.516 4.740 -0.001 0.000 0.198 130 N C 1.615 177.172 175.510 0.079 0.000 1.041 130 N CA 1.974 55.078 53.050 0.088 0.000 0.862 130 N CB -0.659 37.891 38.487 0.105 0.000 1.048 130 N HN 0.494 nan 8.380 nan 0.000 0.427 131 F N 1.215 121.143 119.950 -0.036 0.000 2.095 131 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 131 F C 2.159 177.927 175.800 -0.054 0.000 1.104 131 F CA 1.437 59.415 58.000 -0.037 0.000 1.232 131 F CB -0.578 38.395 39.000 -0.046 0.000 0.987 131 F HN 0.071 nan 8.300 nan 0.000 0.475 132 A N -0.172 122.657 122.820 0.014 0.000 1.873 132 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 132 A C 2.068 179.569 177.584 -0.139 0.000 1.193 132 A CA 2.089 54.066 52.037 -0.100 0.000 0.629 132 A CB -1.405 17.502 19.000 -0.155 0.000 0.826 132 A HN 0.588 nan 8.150 nan 0.000 0.447 133 H N -0.871 118.174 119.070 -0.041 0.000 2.518 133 H HA -0.038 4.517 4.556 -0.001 0.000 0.289 133 H C 1.849 177.116 175.328 -0.103 0.000 1.051 133 H CA 1.657 57.674 56.048 -0.052 0.000 1.280 133 H CB -0.076 29.672 29.762 -0.023 0.000 1.380 133 H HN 0.417 nan 8.280 nan 0.000 0.566 134 K N 0.637 120.989 120.400 -0.081 0.000 2.296 134 K HA -0.014 4.305 4.320 -0.001 0.000 0.200 134 K C 1.546 178.014 176.600 -0.221 0.000 1.048 134 K CA 0.579 56.763 56.287 -0.170 0.000 0.966 134 K CB 0.445 32.775 32.500 -0.283 0.000 0.754 134 K HN -0.043 nan 8.250 nan 0.000 0.466 135 K N 0.163 120.407 120.400 -0.259 0.000 2.374 135 K HA 0.065 4.384 4.320 -0.001 0.000 0.196 135 K C -0.515 176.033 176.600 -0.087 0.000 1.023 135 K CA 0.108 56.276 56.287 -0.198 0.000 1.103 135 K CB 0.726 33.085 32.500 -0.236 0.000 0.848 135 K HN 0.186 nan 8.250 nan 0.000 0.528 136 E N 0.566 120.740 120.200 -0.044 0.000 2.358 136 E HA -0.147 4.202 4.350 -0.001 0.000 0.246 136 E C -1.319 175.292 176.600 0.019 0.000 1.127 136 E CA -0.060 56.343 56.400 0.006 0.000 0.726 136 E CB -1.089 28.603 29.700 -0.013 0.000 1.272 136 E HN -0.100 nan 8.360 nan 0.000 0.390 137 V N 1.903 121.833 119.914 0.027 0.000 2.459 137 V HA 0.350 4.469 4.120 -0.001 0.000 0.295 137 V C 0.473 176.608 176.094 0.070 0.000 1.029 137 V CA -0.752 61.565 62.300 0.028 0.000 0.874 137 V CB 1.788 33.611 31.823 -0.001 0.000 0.985 137 V HN 0.066 nan 8.190 nan 0.000 0.438 138 K N 2.926 123.373 120.400 0.078 0.000 2.237 138 K HA 0.540 4.859 4.320 -0.001 0.000 0.270 138 K C -0.603 176.048 176.600 0.084 0.000 1.015 138 K CA -0.310 56.043 56.287 0.110 0.000 0.949 138 K CB 1.699 34.252 32.500 0.090 0.000 0.976 138 K HN 0.397 nan 8.250 nan 0.000 0.472 139 V N 3.785 123.759 119.914 0.100 0.000 2.540 139 V HA 0.404 4.523 4.120 -0.001 0.000 0.302 139 V C 0.158 176.311 176.094 0.099 0.000 1.035 139 V CA -0.819 61.522 62.300 0.069 0.000 0.873 139 V CB 1.612 33.438 31.823 0.004 0.000 0.992 139 V HN 0.559 nan 8.190 nan 0.000 0.428 140 I N 5.622 126.255 120.570 0.105 0.000 2.321 140 I HA 0.446 4.615 4.170 -0.001 0.000 0.291 140 I C -0.482 175.700 176.117 0.108 0.000 0.998 140 I CA -0.287 61.081 61.300 0.113 0.000 1.227 140 I CB 1.401 39.485 38.000 0.139 0.000 1.368 140 I HN 0.435 nan 8.210 nan 0.000 0.466 141 I N 6.349 126.976 120.570 0.094 0.000 2.330 141 I HA 0.243 4.412 4.170 -0.001 0.000 0.289 141 I C 0.301 176.455 176.117 0.062 0.000 1.001 141 I CA -0.077 61.278 61.300 0.090 0.000 1.193 141 I CB 1.367 39.419 38.000 0.087 0.000 1.345 141 I HN 0.592 nan 8.210 nan 0.000 0.461 142 S N 5.565 121.301 115.700 0.059 0.000 2.689 142 S HA 0.600 5.069 4.470 -0.001 0.000 0.306 142 S C -0.734 173.805 174.600 -0.102 0.000 1.104 142 S CA -0.828 57.355 58.200 -0.029 0.000 0.973 142 S CB 2.572 65.800 63.200 0.046 0.000 1.121 142 S HN 0.725 nan 8.310 nan 0.000 0.523 143 N N 0.080 118.573 118.700 -0.344 0.000 2.452 143 N HA 0.295 5.034 4.740 -0.001 0.000 0.277 143 N C -2.302 172.834 175.510 -0.624 0.000 1.078 143 N CA -0.314 52.506 53.050 -0.384 0.000 0.947 143 N CB 1.506 39.774 38.487 -0.365 0.000 1.655 143 N HN 0.843 nan 8.380 nan 0.000 0.490 144 H N 0.471 119.405 119.070 -0.227 0.000 2.717 144 H HA 0.371 4.926 4.556 -0.002 0.000 0.366 144 H C -1.304 173.902 175.328 -0.204 0.000 1.132 144 H CA -0.591 55.318 56.048 -0.230 0.000 1.180 144 H CB 2.077 31.764 29.762 -0.125 0.000 1.678 144 H HN 0.332 nan 8.280 nan 0.000 0.537 145 D N 2.645 122.944 120.400 -0.169 0.000 2.476 145 D HA 0.108 4.747 4.640 -0.001 0.000 0.251 145 D C -0.500 175.724 176.300 -0.127 0.000 1.291 145 D CA -0.431 53.526 54.000 -0.072 0.000 0.939 145 D CB 0.481 41.227 40.800 -0.090 0.000 1.221 145 D HN 0.456 nan 8.370 nan 0.000 0.567 146 F N 1.913 121.853 119.950 -0.016 0.000 2.797 146 F HA 0.153 4.679 4.527 -0.001 0.000 0.302 146 F C 1.841 177.632 175.800 -0.013 0.000 1.130 146 F CA -0.115 57.876 58.000 -0.015 0.000 1.387 146 F CB 0.255 39.241 39.000 -0.024 0.000 1.107 146 F HN 0.224 nan 8.300 nan 0.000 0.577 147 N N 0.396 119.171 118.700 0.124 0.000 2.499 147 N HA 0.074 4.813 4.740 -0.001 0.000 0.182 147 N C 0.275 175.805 175.510 0.033 0.000 1.034 147 N CA 0.578 53.673 53.050 0.075 0.000 0.882 147 N CB 0.352 38.879 38.487 0.067 0.000 1.125 147 N HN 0.298 nan 8.380 nan 0.000 0.436 148 K N -1.132 119.275 120.400 0.011 0.000 2.556 148 K HA 0.447 4.766 4.320 -0.001 0.000 0.289 148 K C -1.383 175.200 176.600 -0.028 0.000 1.040 148 K CA -0.749 55.535 56.287 -0.005 0.000 0.894 148 K CB 0.932 33.435 32.500 0.005 0.000 1.547 148 K HN -0.350 nan 8.250 nan 0.000 0.417 149 T N 2.837 117.375 114.554 -0.027 0.000 2.788 149 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 149 T C -2.544 172.143 174.700 -0.023 0.000 1.009 149 T CA -1.310 60.768 62.100 -0.037 0.000 0.949 149 T CB 1.119 69.963 68.868 -0.040 0.000 0.946 149 T HN 0.341 nan 8.240 nan 0.000 0.453 150 P HA 0.164 nan 4.420 nan 0.000 0.271 150 P C 0.100 177.395 177.300 -0.008 0.000 1.233 150 P CA -0.629 62.467 63.100 -0.007 0.000 0.789 150 P CB 0.574 32.273 31.700 -0.002 0.000 0.951 151 K N 1.350 121.749 120.400 -0.001 0.000 2.336 151 K HA -0.057 4.262 4.320 -0.001 0.000 0.262 151 K C 1.357 177.957 176.600 -0.001 0.000 0.992 151 K CA 0.071 56.358 56.287 -0.001 0.000 0.927 151 K CB 0.288 32.790 32.500 0.004 0.000 0.956 151 K HN 0.483 nan 8.250 nan 0.000 0.495 152 K N 2.102 122.503 120.400 0.001 0.000 2.034 152 K HA -0.278 4.041 4.320 -0.001 0.000 0.214 152 K C 1.283 177.886 176.600 0.006 0.000 1.051 152 K CA 2.322 58.613 56.287 0.006 0.000 0.931 152 K CB 0.066 32.576 32.500 0.017 0.000 0.715 152 K HN 0.471 nan 8.250 nan 0.000 0.446 153 E N 0.542 120.745 120.200 0.005 0.000 2.118 153 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 153 E C 1.901 178.490 176.600 -0.019 0.000 0.992 153 E CA 1.704 58.099 56.400 -0.007 0.000 0.804 153 E CB -0.095 29.603 29.700 -0.004 0.000 0.741 153 E HN 0.512 nan 8.360 nan 0.000 0.458 154 E N 0.289 120.485 120.200 -0.007 0.000 2.152 154 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 154 E C 1.871 178.469 176.600 -0.003 0.000 0.983 154 E CA 0.522 56.922 56.400 -0.001 0.000 0.818 154 E CB 0.015 29.726 29.700 0.017 0.000 0.758 154 E HN 0.259 nan 8.360 nan 0.000 0.467 155 I N 0.295 120.860 120.570 -0.009 0.000 2.179 155 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 155 I C 2.265 178.374 176.117 -0.014 0.000 1.088 155 I CA 0.723 62.014 61.300 -0.014 0.000 1.357 155 I CB -0.182 37.809 38.000 -0.016 0.000 1.051 155 I HN 0.059 nan 8.210 nan 0.000 0.409 156 V N -0.056 119.846 119.914 -0.020 0.000 2.407 156 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 156 V C 2.616 178.654 176.094 -0.093 0.000 1.055 156 V CA 2.134 64.406 62.300 -0.046 0.000 1.049 156 V CB -0.514 31.272 31.823 -0.061 0.000 0.662 156 V HN 0.459 nan 8.190 nan 0.000 0.455 157 S N -0.333 115.317 115.700 -0.082 0.000 2.368 157 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 157 S C 2.193 176.775 174.600 -0.031 0.000 1.030 157 S CA 1.677 59.831 58.200 -0.076 0.000 0.999 157 S CB -0.194 62.978 63.200 -0.046 0.000 0.844 157 S HN 0.576 nan 8.310 nan 0.000 0.459 158 R N 0.278 120.778 120.500 -0.000 0.000 2.066 158 R HA 0.049 4.388 4.340 -0.001 0.000 0.232 158 R C 2.426 178.736 176.300 0.017 0.000 1.131 158 R CA 1.561 57.680 56.100 0.032 0.000 0.955 158 R CB -0.604 29.720 30.300 0.039 0.000 0.851 158 R HN 0.401 nan 8.270 nan 0.000 0.432 159 L N 0.015 121.239 121.223 0.002 0.000 2.079 159 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 159 L C 2.605 179.483 176.870 0.014 0.000 1.081 159 L CA 1.089 55.938 54.840 0.014 0.000 0.752 159 L CB -0.490 41.584 42.059 0.025 0.000 0.896 159 L HN 0.361 nan 8.230 nan 0.000 0.433 160 C N -0.442 118.848 119.300 -0.017 0.000 2.446 160 C HA -0.109 4.350 4.460 -0.001 0.000 0.277 160 C C 2.899 177.890 174.990 0.001 0.000 1.275 160 C CA 0.460 59.464 59.018 -0.024 0.000 1.727 160 C CB -0.895 26.786 27.740 -0.099 0.000 2.010 160 C HN 0.449 nan 8.230 nan 0.000 0.486 161 R N 0.503 121.007 120.500 0.006 0.000 2.083 161 R HA -0.162 4.177 4.340 -0.001 0.000 0.237 161 R C 2.199 178.523 176.300 0.040 0.000 1.137 161 R CA 1.592 57.706 56.100 0.024 0.000 0.951 161 R CB -0.414 29.909 30.300 0.039 0.000 0.851 161 R HN 0.550 nan 8.270 nan 0.000 0.434 162 M N 0.634 120.262 119.600 0.046 0.000 2.082 162 M HA -0.263 4.216 4.480 -0.001 0.000 0.258 162 M C 2.388 178.723 176.300 0.058 0.000 1.069 162 M CA 1.829 57.163 55.300 0.056 0.000 1.102 162 M CB -0.362 32.270 32.600 0.052 0.000 1.336 162 M HN 0.204 nan 8.290 nan 0.000 0.404 163 Q N -0.170 119.660 119.800 0.049 0.000 2.050 163 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 163 Q C 2.023 178.053 176.000 0.049 0.000 0.980 163 Q CA 1.688 57.522 55.803 0.050 0.000 0.840 163 Q CB -0.263 28.502 28.738 0.045 0.000 0.898 163 Q HN 0.577 nan 8.270 nan 0.000 0.424 164 E N 0.743 120.967 120.200 0.041 0.000 2.150 164 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 164 E C 1.617 178.245 176.600 0.047 0.000 0.985 164 E CA 0.493 56.915 56.400 0.038 0.000 0.814 164 E CB 0.051 29.768 29.700 0.027 0.000 0.752 164 E HN 0.305 nan 8.360 nan 0.000 0.466 165 L N -0.363 120.893 121.223 0.055 0.000 2.610 165 L HA 0.111 4.450 4.340 -0.001 0.000 0.232 165 L C 1.275 178.199 176.870 0.090 0.000 1.149 165 L CA 0.505 55.385 54.840 0.066 0.000 0.872 165 L CB -0.022 42.076 42.059 0.066 0.000 0.992 165 L HN 0.420 nan 8.230 nan 0.000 0.447 166 G N -0.031 108.826 108.800 0.095 0.000 2.132 166 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.228 166 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.228 166 G C 0.336 175.345 174.900 0.183 0.000 1.000 166 G CA -0.091 45.091 45.100 0.137 0.000 0.693 166 G HN 0.481 nan 8.290 nan 0.000 0.515 167 A N -0.038 122.859 122.820 0.129 0.000 2.477 167 A HA 0.531 4.850 4.320 -0.001 0.000 0.246 167 A C 1.258 178.917 177.584 0.125 0.000 1.078 167 A CA 0.751 52.864 52.037 0.128 0.000 0.770 167 A CB 0.341 19.398 19.000 0.095 0.000 1.011 167 A HN 0.229 nan 8.150 nan 0.000 0.494 168 D N 0.937 121.425 120.400 0.147 0.000 2.194 168 D HA 0.030 4.669 4.640 -0.001 0.000 0.204 168 D C 0.018 176.369 176.300 0.085 0.000 0.964 168 D CA 1.430 55.497 54.000 0.112 0.000 0.846 168 D CB 0.090 40.968 40.800 0.130 0.000 0.962 168 D HN 0.491 nan 8.370 nan 0.000 0.490 169 L N 1.287 122.565 121.223 0.091 0.000 2.471 169 L HA 0.330 4.670 4.340 -0.001 0.000 0.263 169 L C -2.674 174.246 176.870 0.083 0.000 0.985 169 L CA -1.817 53.073 54.840 0.084 0.000 0.868 169 L CB 2.726 44.837 42.059 0.086 0.000 1.203 169 L HN -0.356 nan 8.230 nan 0.000 0.429 170 P HA 0.201 nan 4.420 nan 0.000 0.271 170 P C -1.096 176.236 177.300 0.054 0.000 1.218 170 P CA -0.302 62.834 63.100 0.060 0.000 0.780 170 P CB 0.859 32.592 31.700 0.055 0.000 0.901 171 K N 3.024 123.437 120.400 0.022 0.000 2.535 171 K HA 0.631 4.950 4.320 -0.001 0.000 0.251 171 K C -1.898 174.633 176.600 -0.115 0.000 0.942 171 K CA -0.689 55.594 56.287 -0.006 0.000 0.798 171 K CB 1.498 34.016 32.500 0.031 0.000 1.267 171 K HN 0.413 nan 8.250 nan 0.000 0.434 172 I N 2.665 123.158 120.570 -0.129 0.000 2.619 172 I HA 0.611 4.780 4.170 -0.001 0.000 0.292 172 I C -1.709 174.277 176.117 -0.219 0.000 1.100 172 I CA -0.508 60.661 61.300 -0.220 0.000 1.043 172 I CB 2.056 39.968 38.000 -0.145 0.000 1.239 172 I HN 0.807 nan 8.210 nan 0.000 0.420 173 A N 7.359 129.982 122.820 -0.329 0.000 2.356 173 A HA 0.810 5.129 4.320 -0.001 0.000 0.310 173 A C -1.171 176.255 177.584 -0.263 0.000 1.075 173 A CA -0.463 51.425 52.037 -0.249 0.000 0.746 173 A CB 1.493 20.366 19.000 -0.211 0.000 1.221 173 A HN 0.780 nan 8.150 nan 0.000 0.443 174 V N -0.243 119.546 119.914 -0.209 0.000 3.102 174 V HA 0.898 5.017 4.120 -0.001 0.000 0.312 174 V C -0.540 175.447 176.094 -0.179 0.000 1.135 174 V CA -1.038 61.147 62.300 -0.192 0.000 1.022 174 V CB 1.895 33.641 31.823 -0.128 0.000 1.056 174 V HN 0.959 nan 8.190 nan 0.000 0.436 175 M N 4.431 123.944 119.600 -0.145 0.000 2.149 175 M HA 0.692 5.171 4.480 -0.001 0.000 0.342 175 M C -2.822 173.444 176.300 -0.057 0.000 1.068 175 M CA -2.412 52.828 55.300 -0.100 0.000 0.991 175 M CB 1.827 34.388 32.600 -0.065 0.000 1.596 175 M HN 0.625 nan 8.290 nan 0.000 0.439 176 P HA 0.224 nan 4.420 nan 0.000 0.284 176 P C -1.085 176.204 177.300 -0.019 0.000 1.253 176 P CA -0.064 63.016 63.100 -0.034 0.000 0.800 176 P CB 0.903 32.581 31.700 -0.036 0.000 0.961 177 Q N 1.335 121.126 119.800 -0.014 0.000 2.247 177 Q HA 0.112 4.451 4.340 -0.001 0.000 0.211 177 Q C -0.027 175.969 176.000 -0.007 0.000 0.861 177 Q CA 0.212 56.011 55.803 -0.006 0.000 0.949 177 Q CB 0.222 28.959 28.738 -0.002 0.000 1.115 177 Q HN 0.621 nan 8.270 nan 0.000 0.507 178 N N -2.400 116.293 118.700 -0.012 0.000 3.116 178 N HA 0.063 4.803 4.740 -0.001 0.000 0.244 178 N C -0.402 175.097 175.510 -0.018 0.000 1.485 178 N CA -0.524 52.519 53.050 -0.012 0.000 0.884 178 N CB 0.487 38.968 38.487 -0.010 0.000 1.415 178 N HN -0.318 nan 8.380 nan 0.000 0.524 179 E N -0.141 120.049 120.200 -0.017 0.000 2.106 179 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 179 E C 1.161 177.744 176.600 -0.030 0.000 0.984 179 E CA 1.282 57.668 56.400 -0.023 0.000 0.806 179 E CB -0.049 29.640 29.700 -0.018 0.000 0.750 179 E HN 0.618 nan 8.360 nan 0.000 0.458 180 K N 1.221 121.607 120.400 -0.024 0.000 2.063 180 K HA -0.182 4.138 4.320 -0.001 0.000 0.208 180 K C 1.174 177.754 176.600 -0.033 0.000 1.048 180 K CA 1.634 57.905 56.287 -0.026 0.000 0.928 180 K CB -0.410 32.080 32.500 -0.017 0.000 0.713 180 K HN 0.013 nan 8.250 nan 0.000 0.442 181 D N -0.332 120.049 120.400 -0.031 0.000 2.221 181 D HA -0.128 4.512 4.640 -0.001 0.000 0.204 181 D C 1.743 178.012 176.300 -0.052 0.000 0.982 181 D CA 1.118 55.096 54.000 -0.036 0.000 0.857 181 D CB -0.022 40.759 40.800 -0.032 0.000 0.934 181 D HN 0.083 nan 8.370 nan 0.000 0.475 182 V N 0.605 120.485 119.914 -0.057 0.000 2.453 182 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 182 V C 2.491 178.520 176.094 -0.108 0.000 1.048 182 V CA 0.954 63.208 62.300 -0.077 0.000 1.049 182 V CB -0.344 31.436 31.823 -0.071 0.000 0.672 182 V HN 0.211 nan 8.190 nan 0.000 0.457 183 L N -0.569 120.595 121.223 -0.098 0.000 2.156 183 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 183 L C 2.436 179.246 176.870 -0.099 0.000 1.095 183 L CA 0.675 55.443 54.840 -0.120 0.000 0.770 183 L CB -0.649 41.361 42.059 -0.081 0.000 0.914 183 L HN 0.181 nan 8.230 nan 0.000 0.439 184 V N 0.196 120.070 119.914 -0.066 0.000 2.343 184 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 184 V C 2.423 178.486 176.094 -0.052 0.000 1.051 184 V CA 1.499 63.772 62.300 -0.045 0.000 1.036 184 V CB -0.446 31.358 31.823 -0.031 0.000 0.654 184 V HN 0.381 nan 8.190 nan 0.000 0.451 185 L N -0.154 121.027 121.223 -0.070 0.000 2.012 185 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 185 L C 2.307 179.127 176.870 -0.083 0.000 1.073 185 L CA 2.189 56.988 54.840 -0.069 0.000 0.748 185 L CB -0.687 41.325 42.059 -0.078 0.000 0.891 185 L HN 0.291 nan 8.230 nan 0.000 0.431 186 L N -0.246 120.881 121.223 -0.159 0.000 2.093 186 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 186 L C 2.612 179.413 176.870 -0.115 0.000 1.085 186 L CA 1.433 56.118 54.840 -0.258 0.000 0.755 186 L CB -0.456 41.225 42.059 -0.629 0.000 0.904 186 L HN 0.390 nan 8.230 nan 0.000 0.435 187 E N 0.390 120.547 120.200 -0.071 0.000 2.047 187 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 187 E C 2.246 178.883 176.600 0.060 0.000 0.987 187 E CA 1.161 57.573 56.400 0.020 0.000 0.799 187 E CB 0.019 29.726 29.700 0.010 0.000 0.752 187 E HN 0.445 nan 8.360 nan 0.000 0.449 188 A N 0.284 123.126 122.820 0.037 0.000 1.902 188 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 188 A C 2.374 180.012 177.584 0.091 0.000 1.181 188 A CA 2.018 54.089 52.037 0.057 0.000 0.623 188 A CB -0.962 18.052 19.000 0.025 0.000 0.818 188 A HN 0.324 nan 8.150 nan 0.000 0.443 189 T N 0.211 114.811 114.554 0.076 0.000 2.684 189 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 189 T C 1.939 176.749 174.700 0.183 0.000 1.036 189 T CA 1.793 63.961 62.100 0.113 0.000 1.148 189 T CB -0.435 68.483 68.868 0.084 0.000 0.863 189 T HN 0.652 nan 8.240 nan 0.000 0.436 190 N N 0.739 119.553 118.700 0.190 0.000 2.309 190 N HA -0.083 4.657 4.740 -0.001 0.000 0.182 190 N C 1.778 177.428 175.510 0.233 0.000 1.018 190 N CA 1.196 54.382 53.050 0.226 0.000 0.876 190 N CB -0.055 38.577 38.487 0.241 0.000 0.972 190 N HN 0.564 nan 8.380 nan 0.000 0.434 191 E N -0.617 119.701 120.200 0.197 0.000 2.028 191 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 191 E C 1.761 178.516 176.600 0.257 0.000 0.988 191 E CA 0.988 57.509 56.400 0.202 0.000 0.799 191 E CB -0.055 29.764 29.700 0.198 0.000 0.755 191 E HN 0.211 nan 8.360 nan 0.000 0.447 192 M N 0.161 119.924 119.600 0.272 0.000 2.073 192 M HA -0.176 4.303 4.480 -0.001 0.000 0.258 192 M C 2.242 178.679 176.300 0.229 0.000 1.070 192 M CA 1.493 56.963 55.300 0.284 0.000 1.103 192 M CB -1.159 31.564 32.600 0.205 0.000 1.321 192 M HN 0.262 nan 8.290 nan 0.000 0.405 193 F N 0.941 120.950 119.950 0.099 0.000 2.065 193 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 193 F C 2.306 178.126 175.800 0.033 0.000 1.112 193 F CA 1.990 60.029 58.000 0.065 0.000 1.212 193 F CB -0.146 38.893 39.000 0.064 0.000 0.975 193 F HN 0.116 nan 8.300 nan 0.000 0.476 194 K N -0.455 120.060 120.400 0.191 0.000 2.186 194 K HA 0.051 4.370 4.320 -0.001 0.000 0.202 194 K C 1.900 178.443 176.600 -0.095 0.000 1.052 194 K CA 1.353 57.667 56.287 0.045 0.000 0.965 194 K CB 0.122 32.694 32.500 0.119 0.000 0.746 194 K HN 0.353 nan 8.250 nan 0.000 0.457 195 I N -1.421 119.061 120.570 -0.147 0.000 2.947 195 I HA -0.083 4.086 4.170 -0.001 0.000 0.263 195 I C 1.169 176.984 176.117 -0.503 0.000 1.130 195 I CA 0.628 61.679 61.300 -0.415 0.000 1.448 195 I CB 0.233 37.800 38.000 -0.722 0.000 1.222 195 I HN 0.009 nan 8.210 nan 0.000 0.453 196 Y N 0.962 121.257 120.300 -0.008 0.000 2.462 196 Y HA 0.488 5.037 4.550 -0.002 0.000 0.253 196 Y C 1.314 177.198 175.900 -0.027 0.000 1.095 196 Y CA -0.560 57.534 58.100 -0.011 0.000 1.283 196 Y CB -0.145 38.320 38.460 0.009 0.000 1.138 196 Y HN -0.089 nan 8.280 nan 0.000 0.522 197 A N 0.878 123.742 122.820 0.073 0.000 2.492 197 A HA 0.074 4.393 4.320 -0.001 0.000 0.254 197 A C 0.628 178.183 177.584 -0.049 0.000 1.091 197 A CA 0.417 52.457 52.037 0.005 0.000 0.768 197 A CB -0.042 18.923 19.000 -0.058 0.000 1.028 197 A HN 0.359 nan 8.150 nan 0.000 0.498 198 D N 0.966 121.356 120.400 -0.016 0.000 2.423 198 D HA 0.153 4.792 4.640 -0.001 0.000 0.208 198 D C 0.474 176.757 176.300 -0.029 0.000 1.068 198 D CA 0.695 54.678 54.000 -0.027 0.000 0.860 198 D CB 0.291 41.090 40.800 -0.002 0.000 0.992 198 D HN 0.605 nan 8.370 nan 0.000 0.504 199 R N -0.404 120.088 120.500 -0.013 0.000 2.869 199 R HA 0.614 4.954 4.340 -0.001 0.000 0.263 199 R C -2.599 173.712 176.300 0.019 0.000 1.066 199 R CA -1.785 54.317 56.100 0.004 0.000 0.960 199 R CB 0.045 30.361 30.300 0.027 0.000 1.221 199 R HN -0.168 nan 8.270 nan 0.000 0.474 200 P HA 0.273 nan 4.420 nan 0.000 0.275 200 P C -0.677 176.681 177.300 0.096 0.000 1.228 200 P CA -0.379 62.773 63.100 0.087 0.000 0.786 200 P CB 0.508 32.257 31.700 0.081 0.000 0.927 201 I N -1.079 119.570 120.570 0.132 0.000 2.957 201 I HA 0.662 4.831 4.170 -0.001 0.000 0.310 201 I C -0.890 175.294 176.117 0.110 0.000 1.063 201 I CA -1.410 59.960 61.300 0.116 0.000 1.033 201 I CB 2.138 40.215 38.000 0.129 0.000 1.230 201 I HN 0.102 nan 8.210 nan 0.000 0.447 202 I N 2.614 123.241 120.570 0.096 0.000 2.466 202 I HA 0.504 4.674 4.170 -0.001 0.000 0.289 202 I C -0.526 175.639 176.117 0.080 0.000 1.026 202 I CA -0.292 61.069 61.300 0.103 0.000 1.078 202 I CB 2.224 40.311 38.000 0.145 0.000 1.249 202 I HN 0.830 nan 8.210 nan 0.000 0.429 203 T N 4.611 119.209 114.554 0.073 0.000 2.900 203 T HA 0.849 5.198 4.350 -0.001 0.000 0.303 203 T C -0.734 173.987 174.700 0.035 0.000 1.142 203 T CA -0.807 61.312 62.100 0.032 0.000 1.007 203 T CB 2.365 71.247 68.868 0.024 0.000 1.156 203 T HN 0.687 nan 8.240 nan 0.000 0.490 204 M N 0.342 119.939 119.600 -0.006 0.000 2.490 204 M HA 0.621 5.101 4.480 -0.001 0.000 0.286 204 M C -1.748 174.520 176.300 -0.054 0.000 1.185 204 M CA -0.730 54.566 55.300 -0.007 0.000 0.912 204 M CB 1.889 34.510 32.600 0.035 0.000 1.744 204 M HN 0.665 nan 8.290 nan 0.000 0.494 205 S N 3.049 118.717 115.700 -0.052 0.000 2.433 205 S HA 0.685 5.154 4.470 -0.001 0.000 0.310 205 S C -0.249 174.315 174.600 -0.060 0.000 1.097 205 S CA -0.728 57.430 58.200 -0.069 0.000 1.103 205 S CB 0.631 63.792 63.200 -0.066 0.000 0.992 205 S HN 0.749 nan 8.310 nan 0.000 0.469 206 M N 3.423 122.971 119.600 -0.087 0.000 2.114 206 M HA 0.372 4.851 4.480 -0.001 0.000 0.293 206 M C 0.736 177.015 176.300 -0.034 0.000 1.201 206 M CA -0.014 55.244 55.300 -0.071 0.000 1.107 206 M CB 0.538 33.058 32.600 -0.134 0.000 1.405 206 M HN 1.056 nan 8.290 nan 0.000 0.486 207 S N -0.842 114.853 115.700 -0.008 0.000 3.832 207 S HA -0.120 4.349 4.470 -0.001 0.000 0.719 207 S C 0.572 175.176 174.600 0.007 0.000 1.382 207 S CA -0.201 58.004 58.200 0.008 0.000 1.406 207 S CB -1.653 61.551 63.200 0.007 0.000 0.425 207 S HN 1.136 nan 8.310 nan 0.000 0.834 208 G N 0.894 109.701 108.800 0.011 0.000 2.440 208 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.218 208 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.218 208 G C 1.374 176.275 174.900 0.002 0.000 1.154 208 G CA 1.398 46.503 45.100 0.009 0.000 0.767 208 G HN 1.133 nan 8.290 nan 0.000 0.552 209 M N 0.907 120.506 119.600 -0.003 0.000 2.202 209 M HA 0.010 4.490 4.480 -0.001 0.000 0.262 209 M C 2.266 178.556 176.300 -0.018 0.000 1.063 209 M CA 1.793 57.087 55.300 -0.010 0.000 1.097 209 M CB -0.066 32.528 32.600 -0.011 0.000 1.382 209 M HN 0.213 nan 8.290 nan 0.000 0.413 210 G N -1.400 107.389 108.800 -0.019 0.000 3.088 210 G HA2 0.093 4.052 3.960 -0.001 0.000 0.217 210 G HA3 0.093 4.052 3.960 -0.001 0.000 0.217 210 G C 1.163 176.052 174.900 -0.018 0.000 1.159 210 G CA 0.036 45.118 45.100 -0.029 0.000 0.760 210 G HN 0.338 nan 8.290 nan 0.000 0.550 211 V N 0.987 120.898 119.914 -0.004 0.000 2.453 211 V HA -0.231 3.888 4.120 -0.001 0.000 0.252 211 V C 2.578 178.678 176.094 0.009 0.000 1.068 211 V CA 1.509 63.815 62.300 0.009 0.000 1.070 211 V CB -0.348 31.483 31.823 0.015 0.000 0.664 211 V HN 0.421 nan 8.190 nan 0.000 0.461 212 I N 1.184 121.752 120.570 -0.003 0.000 2.454 212 I HA -0.201 3.968 4.170 -0.001 0.000 0.254 212 I C 2.508 178.623 176.117 -0.003 0.000 1.156 212 I CA 1.815 63.114 61.300 -0.001 0.000 1.433 212 I CB -0.256 37.735 38.000 -0.016 0.000 1.082 212 I HN 0.470 nan 8.210 nan 0.000 0.432 213 S N -0.342 115.345 115.700 -0.021 0.000 2.515 213 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 213 S C 1.957 176.571 174.600 0.022 0.000 0.987 213 S CA 0.302 58.489 58.200 -0.023 0.000 0.936 213 S CB -0.487 62.685 63.200 -0.047 0.000 0.766 213 S HN 0.494 nan 8.310 nan 0.000 0.528 214 R N 0.247 120.768 120.500 0.035 0.000 2.276 214 R HA 0.361 4.701 4.340 -0.001 0.000 0.196 214 R C 1.383 177.715 176.300 0.052 0.000 0.961 214 R CA 0.404 56.538 56.100 0.056 0.000 1.024 214 R CB -0.163 30.177 30.300 0.067 0.000 0.940 214 R HN 0.432 nan 8.270 nan 0.000 0.480 215 L N -1.199 120.053 121.223 0.049 0.000 2.575 215 L HA 0.140 4.479 4.340 -0.001 0.000 0.228 215 L C 0.835 177.744 176.870 0.065 0.000 1.075 215 L CA 0.103 54.973 54.840 0.051 0.000 0.867 215 L CB 0.674 42.760 42.059 0.045 0.000 1.097 215 L HN 0.103 nan 8.230 nan 0.000 0.485 216 C N 0.584 119.940 119.300 0.094 0.000 2.557 216 C HA 0.349 4.808 4.460 -0.001 0.000 0.281 216 C C 2.149 177.239 174.990 0.167 0.000 1.490 216 C CA -0.588 58.519 59.018 0.148 0.000 1.771 216 C CB -0.918 26.978 27.740 0.261 0.000 2.887 216 C HN 0.555 nan 8.230 nan 0.000 0.527 217 G N 0.760 109.612 108.800 0.088 0.000 2.443 217 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 217 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 217 G C 1.482 176.367 174.900 -0.025 0.000 1.131 217 G CA 0.859 45.991 45.100 0.053 0.000 0.775 217 G HN 0.676 nan 8.290 nan 0.000 0.547 218 E N -0.327 119.854 120.200 -0.030 0.000 2.077 218 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 218 E C 2.284 178.771 176.600 -0.188 0.000 0.989 218 E CA 0.795 57.150 56.400 -0.076 0.000 0.800 218 E CB -0.085 29.613 29.700 -0.004 0.000 0.746 218 E HN 0.371 nan 8.360 nan 0.000 0.452 219 I N -0.324 120.117 120.570 -0.215 0.000 2.277 219 I HA -0.156 4.013 4.170 -0.001 0.000 0.243 219 I C 1.562 177.318 176.117 -0.602 0.000 1.094 219 I CA 1.180 62.215 61.300 -0.443 0.000 1.393 219 I CB -0.216 37.414 38.000 -0.617 0.000 1.078 219 I HN 0.138 nan 8.210 nan 0.000 0.417 220 F N -0.330 119.508 119.950 -0.187 0.000 2.754 220 F HA 0.347 4.872 4.527 -0.002 0.000 0.297 220 F C 1.945 177.576 175.800 -0.283 0.000 1.122 220 F CA 0.704 58.594 58.000 -0.184 0.000 1.400 220 F CB -0.081 38.867 39.000 -0.087 0.000 1.117 220 F HN 0.153 nan 8.300 nan 0.000 0.587 221 G N -0.693 107.942 108.800 -0.275 0.000 2.260 221 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.179 221 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.179 221 G C 0.325 175.228 174.900 0.005 0.000 1.002 221 G CA -0.026 44.841 45.100 -0.388 0.000 0.677 221 G HN 0.235 nan 8.290 nan 0.000 0.486 222 S N 0.756 116.478 115.700 0.036 0.000 2.510 222 S HA 0.603 5.073 4.470 -0.001 0.000 0.279 222 S C 1.474 176.106 174.600 0.055 0.000 1.284 222 S CA 0.912 59.154 58.200 0.071 0.000 1.059 222 S CB 1.122 64.361 63.200 0.065 0.000 0.901 222 S HN 1.441 nan 8.310 nan 0.000 0.491 223 A N 4.561 127.425 122.820 0.073 0.000 2.238 223 A HA 0.427 4.746 4.320 -0.001 0.000 0.210 223 A C 0.228 177.812 177.584 0.001 0.000 1.179 223 A CA 0.095 52.162 52.037 0.050 0.000 0.827 223 A CB -0.026 19.023 19.000 0.081 0.000 0.856 223 A HN 0.684 nan 8.150 nan 0.000 0.488 224 L N -1.775 119.438 121.223 -0.016 0.000 2.445 224 L HA 0.643 4.983 4.340 -0.001 0.000 0.262 224 L C -0.659 176.138 176.870 -0.122 0.000 0.974 224 L CA 0.042 54.817 54.840 -0.109 0.000 0.822 224 L CB 2.509 44.478 42.059 -0.150 0.000 1.339 224 L HN -0.016 nan 8.230 nan 0.000 0.409 225 T N 2.708 117.141 114.554 -0.203 0.000 2.909 225 T HA 0.645 4.994 4.350 -0.001 0.000 0.299 225 T C -1.380 173.181 174.700 -0.232 0.000 1.073 225 T CA -0.267 61.774 62.100 -0.098 0.000 0.999 225 T CB 0.579 69.448 68.868 0.002 0.000 1.098 225 T HN 0.256 nan 8.240 nan 0.000 0.477 226 F N 2.133 122.108 119.950 0.042 0.000 2.415 226 F HA 0.662 5.188 4.527 -0.002 0.000 0.348 226 F C 1.056 176.892 175.800 0.060 0.000 1.119 226 F CA -0.398 57.630 58.000 0.046 0.000 1.069 226 F CB 1.920 40.949 39.000 0.048 0.000 1.124 226 F HN 0.700 nan 8.300 nan 0.000 0.472 227 G N 1.034 109.958 108.800 0.207 0.000 2.481 227 G HA2 0.695 4.655 3.960 -0.001 0.000 0.315 227 G HA3 0.695 4.655 3.960 -0.001 0.000 0.315 227 G C -1.501 173.527 174.900 0.213 0.000 1.231 227 G CA -0.941 44.282 45.100 0.205 0.000 0.968 227 G HN 0.853 nan 8.290 nan 0.000 0.482 228 A N 0.101 123.040 122.820 0.199 0.000 2.293 228 A HA 0.794 5.113 4.320 -0.001 0.000 0.302 228 A C 1.050 178.796 177.584 0.270 0.000 1.119 228 A CA 0.371 52.511 52.037 0.171 0.000 0.823 228 A CB 1.187 20.252 19.000 0.110 0.000 1.097 228 A HN 1.513 nan 8.150 nan 0.000 0.491 229 A N 1.245 124.193 122.820 0.213 0.000 1.974 229 A HA 0.196 4.515 4.320 -0.001 0.000 0.219 229 A C 1.866 179.546 177.584 0.159 0.000 1.479 229 A CA 1.370 53.580 52.037 0.289 0.000 0.615 229 A CB -0.508 18.579 19.000 0.146 0.000 1.130 229 A HN 0.785 nan 8.150 nan 0.000 0.497 230 K N -0.985 119.463 120.400 0.079 0.000 2.202 230 K HA 0.098 4.418 4.320 -0.001 0.000 0.201 230 K C -0.058 176.555 176.600 0.022 0.000 1.051 230 K CA 0.983 57.292 56.287 0.038 0.000 0.977 230 K CB 0.187 32.695 32.500 0.014 0.000 0.792 230 K HN 0.629 nan 8.250 nan 0.000 0.469 231 S N -0.431 115.275 115.700 0.011 0.000 2.579 231 S HA 0.375 4.845 4.470 -0.001 0.000 0.272 231 S C -0.433 174.169 174.600 0.004 0.000 1.141 231 S CA -0.989 57.212 58.200 0.001 0.000 0.843 231 S CB 1.464 64.650 63.200 -0.022 0.000 1.122 231 S HN 0.026 nan 8.310 nan 0.000 0.468 232 V N 0.276 120.200 119.914 0.017 0.000 2.775 232 V HA 0.659 4.778 4.120 -0.001 0.000 0.299 232 V C 0.883 176.991 176.094 0.023 0.000 1.062 232 V CA 0.362 62.682 62.300 0.034 0.000 1.063 232 V CB 0.962 32.814 31.823 0.048 0.000 0.994 232 V HN 1.375 nan 8.190 nan 0.000 0.483 233 S N 1.538 117.261 115.700 0.038 0.000 2.559 233 S HA 0.725 5.194 4.470 -0.001 0.000 0.226 233 S C 0.414 175.060 174.600 0.077 0.000 1.000 233 S CA 0.204 58.442 58.200 0.063 0.000 0.948 233 S CB 0.169 63.395 63.200 0.044 0.000 0.870 233 S HN 2.059 nan 8.310 nan 0.000 0.497 234 A N 1.472 124.334 122.820 0.071 0.000 2.589 234 A HA 0.738 5.058 4.320 -0.001 0.000 0.296 234 A C -3.392 174.245 177.584 0.088 0.000 1.062 234 A CA -1.533 50.562 52.037 0.097 0.000 0.686 234 A CB 0.590 19.602 19.000 0.021 0.000 1.282 234 A HN 0.147 nan 8.150 nan 0.000 0.404 235 P HA 0.399 nan 4.420 nan 0.000 0.267 235 P C 0.866 178.193 177.300 0.044 0.000 1.209 235 P CA 1.799 64.947 63.100 0.079 0.000 0.763 235 P CB 0.747 32.508 31.700 0.101 0.000 0.816 236 G N 1.551 110.376 108.800 0.042 0.000 2.131 236 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.201 236 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.201 236 G C -0.138 174.790 174.900 0.047 0.000 1.000 236 G CA -0.559 44.562 45.100 0.034 0.000 0.680 236 G HN 0.557 nan 8.290 nan 0.000 0.514 237 Q N -0.376 119.459 119.800 0.058 0.000 2.259 237 Q HA 0.656 4.995 4.340 -0.001 0.000 0.249 237 Q C 0.595 176.636 176.000 0.068 0.000 0.914 237 Q CA -0.221 55.629 55.803 0.079 0.000 0.904 237 Q CB 1.496 30.292 28.738 0.097 0.000 1.213 237 Q HN 0.509 nan 8.270 nan 0.000 0.428 238 I N 0.932 121.547 120.570 0.074 0.000 2.664 238 I HA 0.163 4.333 4.170 -0.001 0.000 0.308 238 I C 0.594 176.756 176.117 0.074 0.000 0.984 238 I CA -0.697 60.638 61.300 0.057 0.000 1.213 238 I CB 1.658 39.687 38.000 0.048 0.000 1.379 238 I HN 0.622 nan 8.210 nan 0.000 0.501 239 S N 3.487 119.210 115.700 0.039 0.000 2.560 239 S HA 0.009 4.479 4.470 -0.001 0.000 0.284 239 S C 0.880 175.496 174.600 0.028 0.000 1.327 239 S CA -0.373 57.844 58.200 0.028 0.000 1.055 239 S CB 0.347 63.510 63.200 -0.062 0.000 0.868 239 S HN 0.608 nan 8.310 nan 0.000 0.506 240 F N 2.072 122.031 119.950 0.015 0.000 2.293 240 F HA 0.132 4.660 4.527 0.001 0.000 0.300 240 F C 1.811 177.613 175.800 0.004 0.000 1.086 240 F CA 0.716 58.722 58.000 0.010 0.000 1.375 240 F CB -0.517 38.488 39.000 0.009 0.000 1.045 240 F HN 0.554 nan 8.300 nan 0.000 0.516 241 K N 0.809 120.714 120.400 -0.824 0.000 2.057 241 K HA -0.132 4.187 4.320 -0.001 0.000 0.206 241 K C 1.919 178.397 176.600 -0.202 0.000 1.050 241 K CA 1.868 57.839 56.287 -0.527 0.000 0.935 241 K CB -0.346 31.821 32.500 -0.555 0.000 0.715 241 K HN 0.427 nan 8.250 nan 0.000 0.439 242 E N 0.948 121.053 120.200 -0.159 0.000 2.047 242 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 242 E C 1.975 178.560 176.600 -0.026 0.000 0.987 242 E CA 0.763 57.119 56.400 -0.072 0.000 0.799 242 E CB -0.092 29.575 29.700 -0.055 0.000 0.752 242 E HN 0.070 nan 8.360 nan 0.000 0.449 243 L N 2.136 123.358 121.223 -0.001 0.000 2.042 243 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 243 L C 1.958 178.848 176.870 0.034 0.000 1.076 243 L CA 1.717 56.578 54.840 0.034 0.000 0.749 243 L CB -0.671 41.433 42.059 0.075 0.000 0.893 243 L HN 0.141 nan 8.230 nan 0.000 0.432 244 N N -0.669 118.053 118.700 0.037 0.000 2.084 244 N HA -0.213 4.527 4.740 -0.001 0.000 0.190 244 N C 1.899 177.421 175.510 0.020 0.000 1.030 244 N CA 1.888 54.961 53.050 0.039 0.000 0.849 244 N CB -0.128 38.396 38.487 0.061 0.000 1.012 244 N HN 0.645 nan 8.380 nan 0.000 0.423 245 S N 0.119 115.822 115.700 0.005 0.000 2.368 245 S HA -0.069 4.400 4.470 -0.001 0.000 0.225 245 S C 2.327 176.936 174.600 0.015 0.000 1.030 245 S CA 1.385 59.588 58.200 0.005 0.000 0.999 245 S CB -0.844 62.351 63.200 -0.008 0.000 0.844 245 S HN 0.113 nan 8.310 nan 0.000 0.459 246 V N 2.380 122.303 119.914 0.015 0.000 2.343 246 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 246 V C 2.575 178.688 176.094 0.031 0.000 1.051 246 V CA 1.730 64.042 62.300 0.021 0.000 1.036 246 V CB -0.904 30.932 31.823 0.021 0.000 0.654 246 V HN 0.462 nan 8.190 nan 0.000 0.451 247 L N 0.002 121.244 121.223 0.032 0.000 2.056 247 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 247 L C 2.495 179.399 176.870 0.057 0.000 1.078 247 L CA 1.470 56.332 54.840 0.036 0.000 0.749 247 L CB -0.785 41.284 42.059 0.018 0.000 0.901 247 L HN 0.362 nan 8.230 nan 0.000 0.433 248 N N 0.377 119.106 118.700 0.049 0.000 2.120 248 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 248 N C 1.889 177.450 175.510 0.086 0.000 1.024 248 N CA 1.164 54.259 53.050 0.075 0.000 0.852 248 N CB -0.317 38.200 38.487 0.049 0.000 1.003 248 N HN 0.323 nan 8.380 nan 0.000 0.424 249 L N 0.606 121.860 121.223 0.052 0.000 2.017 249 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 249 L C 1.864 178.756 176.870 0.036 0.000 1.073 249 L CA 1.260 56.121 54.840 0.036 0.000 0.745 249 L CB -0.246 41.827 42.059 0.023 0.000 0.894 249 L HN 0.103 nan 8.230 nan 0.000 0.432 250 L N -0.720 120.531 121.223 0.047 0.000 2.291 250 L HA -0.188 4.151 4.340 -0.001 0.000 0.214 250 L C 2.523 179.427 176.870 0.056 0.000 1.120 250 L CA 0.735 55.598 54.840 0.039 0.000 0.799 250 L CB -0.627 41.455 42.059 0.039 0.000 0.925 250 L HN 0.443 nan 8.230 nan 0.000 0.446 251 H N 0.910 119.972 119.070 -0.013 0.000 2.357 251 H HA -0.129 4.426 4.556 -0.002 0.000 0.301 251 H C 1.197 176.516 175.328 -0.016 0.000 1.082 251 H CA 1.178 57.217 56.048 -0.015 0.000 1.342 251 H CB 0.194 29.951 29.762 -0.009 0.000 1.389 251 H HN -0.067 nan 8.280 nan 0.000 0.511 252 K N 0.899 121.231 120.400 -0.113 0.000 2.229 252 K HA 0.319 4.639 4.320 -0.001 0.000 0.247 252 K C -1.236 175.311 176.600 -0.088 0.000 1.117 252 K CA -0.143 56.050 56.287 -0.156 0.000 1.036 252 K CB 0.083 32.539 32.500 -0.073 0.000 1.654 252 K HN 0.243 nan 8.250 nan 0.000 0.405 253 S N 0.000 115.640 115.700 -0.100 0.000 2.498 253 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 253 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 253 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517