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 3lk4_1_K DATA FIRST_RESID 3 DATA SEQUENCE DQQLDCALDL MRRLPPQQIE KNLSDLIDLV PSLCEDLLSS VDQPLKIARD DATA SEQUENCE KVVGKDYLLC DYNRDGDSYR SPWSNKYDPP LEDGAMPSAR LRKLEVEANN DATA SEQUENCE AFDQYRDLYF EGGVSSVYLW DLDHGFAGVI LIKKAGDGSK KIKGCWDSIH DATA SEQUENCE VVEVQEXXXX RTAHYKLTST VMLWLQTNKT GSGTMNLGGS LTRQMEKDET DATA SEQUENCE VSDSSPHIAN IGRLVEDMEN KIRSTLNEIY FGKTKDIVNG LR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 4 Q N 1.876 121.676 119.800 0.000 0.000 2.167 4 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 4 Q C 1.218 177.217 176.000 -0.001 0.000 0.970 4 Q CA 1.444 57.247 55.803 0.000 0.000 0.855 4 Q CB 0.232 28.969 28.738 -0.000 0.000 0.911 4 Q HN 0.629 nan 8.270 nan 0.000 0.438 5 Q N -0.175 119.624 119.800 -0.002 0.000 2.119 5 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 5 Q C 2.094 178.092 176.000 -0.003 0.000 0.972 5 Q CA 1.055 56.856 55.803 -0.003 0.000 0.847 5 Q CB -0.043 28.693 28.738 -0.004 0.000 0.903 5 Q HN 0.342 nan 8.270 nan 0.000 0.433 6 L N 1.325 122.546 121.223 -0.002 0.000 2.083 6 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 6 L C 1.742 178.612 176.870 0.001 0.000 1.083 6 L CA 1.952 56.791 54.840 -0.001 0.000 0.752 6 L CB -0.536 41.523 42.059 -0.000 0.000 0.899 6 L HN 0.120 nan 8.230 nan 0.000 0.433 7 D N -1.346 119.055 120.400 0.002 0.000 2.144 7 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 7 D C 2.184 178.484 176.300 0.001 0.000 0.978 7 D CA 1.414 55.416 54.000 0.003 0.000 0.833 7 D CB -0.137 40.664 40.800 0.003 0.000 0.961 7 D HN 0.468 nan 8.370 nan 0.000 0.470 8 C N 0.223 119.523 119.300 -0.000 0.000 2.457 8 C HA 0.196 4.656 4.460 -0.000 0.000 0.278 8 C C 2.838 177.828 174.990 -0.001 0.000 1.309 8 C CA 0.595 59.612 59.018 -0.001 0.000 1.735 8 C CB -1.019 26.720 27.740 -0.002 0.000 1.992 8 C HN 0.417 nan 8.230 nan 0.000 0.493 9 A N 0.869 123.688 122.820 -0.001 0.000 1.865 9 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 9 A C 2.089 179.674 177.584 0.001 0.000 1.191 9 A CA 1.592 53.628 52.037 -0.001 0.000 0.623 9 A CB -0.691 18.308 19.000 -0.003 0.000 0.826 9 A HN 0.596 nan 8.150 nan 0.000 0.444 10 L N -0.800 120.425 121.223 0.002 0.000 2.046 10 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 10 L C 2.392 179.264 176.870 0.003 0.000 1.077 10 L CA 1.891 56.733 54.840 0.005 0.000 0.747 10 L CB -0.703 41.360 42.059 0.007 0.000 0.896 10 L HN 0.521 nan 8.230 nan 0.000 0.432 11 D N 0.075 120.476 120.400 0.001 0.000 2.117 11 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 11 D C 2.131 178.430 176.300 -0.001 0.000 0.987 11 D CA 0.847 54.846 54.000 -0.001 0.000 0.829 11 D CB 0.122 40.920 40.800 -0.002 0.000 0.961 11 D HN 0.057 nan 8.370 nan 0.000 0.460 12 L N 0.161 121.384 121.223 -0.000 0.000 2.046 12 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 12 L C 1.974 178.846 176.870 0.004 0.000 1.077 12 L CA 1.509 56.349 54.840 0.001 0.000 0.747 12 L CB -0.506 41.554 42.059 0.001 0.000 0.896 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 M N -1.134 118.469 119.600 0.006 0.000 2.460 13 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 13 M C 1.920 178.226 176.300 0.010 0.000 1.071 13 M CA 1.020 56.327 55.300 0.013 0.000 1.096 13 M CB -1.056 31.553 32.600 0.016 0.000 1.408 13 M HN 0.212 nan 8.290 nan 0.000 0.463 14 R N -0.060 120.441 120.500 0.001 0.000 2.276 14 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 14 R C 1.708 178.001 176.300 -0.012 0.000 1.017 14 R CA 0.620 56.715 56.100 -0.008 0.000 1.010 14 R CB 0.074 30.368 30.300 -0.011 0.000 0.900 14 R HN 0.494 nan 8.270 nan 0.000 0.469 15 R N -0.913 119.583 120.500 -0.006 0.000 2.350 15 R HA 0.277 4.617 4.340 -0.000 0.000 0.199 15 R C 0.504 176.802 176.300 -0.003 0.000 0.876 15 R CA -0.241 55.854 56.100 -0.009 0.000 1.062 15 R CB 0.242 30.537 30.300 -0.008 0.000 1.263 15 R HN -0.021 nan 8.270 nan 0.000 0.641 16 L N 3.886 125.112 121.223 0.005 0.000 2.485 16 L HA 0.116 4.455 4.340 -0.000 0.000 0.275 16 L C -2.067 174.815 176.870 0.021 0.000 1.207 16 L CA -1.671 53.175 54.840 0.011 0.000 0.855 16 L CB -0.049 42.018 42.059 0.014 0.000 1.114 16 L HN -0.225 nan 8.230 nan 0.000 0.485 17 P HA -0.011 nan 4.420 nan 0.000 0.261 17 P C -1.921 175.426 177.300 0.079 0.000 1.183 17 P CA -0.822 62.302 63.100 0.040 0.000 0.761 17 P CB 0.124 31.845 31.700 0.035 0.000 0.785 18 P HA -0.143 nan 4.420 nan 0.000 0.226 18 P C 1.052 178.551 177.300 0.332 0.000 1.153 18 P CA 1.166 64.412 63.100 0.244 0.000 0.777 18 P CB 0.227 32.063 31.700 0.227 0.000 0.794 19 Q N -0.074 119.861 119.800 0.225 0.000 2.234 19 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 19 Q C 1.332 177.341 176.000 0.016 0.000 0.980 19 Q CA 1.454 57.337 55.803 0.134 0.000 0.869 19 Q CB -0.684 28.113 28.738 0.098 0.000 0.912 19 Q HN 0.306 nan 8.270 nan 0.000 0.436 20 Q N -0.834 118.986 119.800 0.033 0.000 2.225 20 Q HA 0.276 4.616 4.340 -0.000 0.000 0.259 20 Q C 0.871 176.874 176.000 0.004 0.000 0.872 20 Q CA -0.102 55.700 55.803 -0.002 0.000 1.042 20 Q CB 0.157 28.898 28.738 0.004 0.000 1.142 20 Q HN 0.351 nan 8.270 nan 0.000 0.463 21 I N 0.177 120.761 120.570 0.022 0.000 2.194 21 I HA -0.404 3.765 4.170 -0.000 0.000 0.246 21 I C 1.415 177.538 176.117 0.009 0.000 1.093 21 I CA 1.658 62.989 61.300 0.051 0.000 1.355 21 I CB 0.418 38.502 38.000 0.139 0.000 1.046 21 I HN 0.382 nan 8.210 nan 0.000 0.413 22 E N 0.123 120.303 120.200 -0.033 0.000 2.072 22 E HA -0.288 4.061 4.350 -0.000 0.000 0.191 22 E C 2.076 178.663 176.600 -0.022 0.000 0.985 22 E CA 1.193 57.572 56.400 -0.034 0.000 0.801 22 E CB -0.089 29.574 29.700 -0.062 0.000 0.750 22 E HN 0.229 nan 8.360 nan 0.000 0.452 23 K N 1.155 121.540 120.400 -0.024 0.000 2.103 23 K HA -0.090 4.229 4.320 -0.000 0.000 0.204 23 K C 1.669 178.265 176.600 -0.008 0.000 1.052 23 K CA 1.085 57.362 56.287 -0.017 0.000 0.945 23 K CB -0.093 32.396 32.500 -0.018 0.000 0.722 23 K HN -0.020 nan 8.250 nan 0.000 0.443 24 N N 0.858 119.557 118.700 -0.002 0.000 2.037 24 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 24 N C 1.583 177.093 175.510 0.002 0.000 1.034 24 N CA 1.537 54.590 53.050 0.004 0.000 0.861 24 N CB -0.562 37.934 38.487 0.015 0.000 1.039 24 N HN 0.181 nan 8.380 nan 0.000 0.427 25 L N 1.321 122.545 121.223 0.002 0.000 1.994 25 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 25 L C 2.338 179.204 176.870 -0.007 0.000 1.071 25 L CA 1.962 56.801 54.840 -0.001 0.000 0.745 25 L CB -1.200 40.858 42.059 -0.001 0.000 0.892 25 L HN 0.296 nan 8.230 nan 0.000 0.431 26 S N -1.642 114.052 115.700 -0.009 0.000 2.383 26 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 26 S C 1.752 176.346 174.600 -0.010 0.000 1.026 26 S CA 1.020 59.214 58.200 -0.011 0.000 0.981 26 S CB -0.824 62.369 63.200 -0.012 0.000 0.818 26 S HN 0.501 nan 8.310 nan 0.000 0.472 27 D N 1.544 121.939 120.400 -0.008 0.000 2.104 27 D HA -0.040 4.600 4.640 -0.000 0.000 0.194 27 D C 1.881 178.176 176.300 -0.007 0.000 0.994 27 D CA 0.826 54.822 54.000 -0.007 0.000 0.830 27 D CB -0.544 40.253 40.800 -0.005 0.000 0.959 27 D HN 0.285 nan 8.370 nan 0.000 0.452 28 L N 1.078 122.297 121.223 -0.006 0.000 2.017 28 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 28 L C 2.107 178.971 176.870 -0.010 0.000 1.073 28 L CA 1.249 56.084 54.840 -0.007 0.000 0.745 28 L CB -0.636 41.420 42.059 -0.005 0.000 0.894 28 L HN 0.021 nan 8.230 nan 0.000 0.432 29 I N -0.385 120.178 120.570 -0.012 0.000 2.208 29 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 29 I C 2.115 178.224 176.117 -0.015 0.000 1.097 29 I CA 1.273 62.564 61.300 -0.016 0.000 1.363 29 I CB -1.448 36.541 38.000 -0.019 0.000 1.051 29 I HN 0.289 nan 8.210 nan 0.000 0.413 30 D N 0.668 121.060 120.400 -0.013 0.000 2.144 30 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 30 D C 2.187 178.481 176.300 -0.011 0.000 0.978 30 D CA 0.768 54.761 54.000 -0.012 0.000 0.833 30 D CB -0.245 40.548 40.800 -0.011 0.000 0.961 30 D HN 0.182 nan 8.370 nan 0.000 0.470 31 L N 0.161 121.379 121.223 -0.010 0.000 2.046 31 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 31 L C 0.689 177.554 176.870 -0.009 0.000 1.077 31 L CA 1.304 56.139 54.840 -0.008 0.000 0.747 31 L CB 0.253 42.308 42.059 -0.007 0.000 0.896 31 L HN -0.192 nan 8.230 nan 0.000 0.432 32 V N 0.430 120.337 119.914 -0.010 0.000 2.384 32 V HA 0.242 4.362 4.120 -0.000 0.000 0.257 32 V C -1.642 174.444 176.094 -0.014 0.000 0.969 32 V CA -0.777 61.516 62.300 -0.011 0.000 0.910 32 V CB 0.660 32.477 31.823 -0.010 0.000 1.150 32 V HN 0.090 nan 8.190 nan 0.000 0.481 33 P HA -0.206 nan 4.420 nan 0.000 0.217 33 P C 1.834 179.122 177.300 -0.020 0.000 1.148 33 P CA 1.987 65.076 63.100 -0.018 0.000 0.834 33 P CB 0.189 31.879 31.700 -0.017 0.000 0.783 34 S N -1.640 114.049 115.700 -0.018 0.000 2.481 34 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 34 S C 1.570 176.158 174.600 -0.021 0.000 0.996 34 S CA 0.662 58.851 58.200 -0.019 0.000 0.942 34 S CB -1.195 61.995 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.911 122.122 121.223 -0.020 0.000 2.629 35 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 35 L C 2.341 179.194 176.870 -0.028 0.000 1.151 35 L CA -0.225 54.603 54.840 -0.021 0.000 0.924 35 L CB -0.366 41.683 42.059 -0.017 0.000 1.137 35 L HN 0.516 nan 8.230 nan 0.000 0.457 36 C N 0.566 119.847 119.300 -0.032 0.000 2.393 36 C HA -0.254 4.206 4.460 -0.000 0.000 0.276 36 C C 2.676 177.635 174.990 -0.051 0.000 1.215 36 C CA 1.996 60.991 59.018 -0.039 0.000 1.743 36 C CB -0.242 27.474 27.740 -0.040 0.000 2.044 36 C HN 0.699 nan 8.230 nan 0.000 0.464 37 E N -0.221 119.947 120.200 -0.055 0.000 2.077 37 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 37 E C 1.711 178.269 176.600 -0.071 0.000 0.989 37 E CA 1.706 58.064 56.400 -0.071 0.000 0.800 37 E CB -0.197 29.462 29.700 -0.068 0.000 0.746 37 E HN 0.631 nan 8.360 nan 0.000 0.452 38 D N 0.459 120.829 120.400 -0.050 0.000 2.097 38 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 38 D C 2.137 178.412 176.300 -0.041 0.000 0.989 38 D CA 0.863 54.840 54.000 -0.039 0.000 0.827 38 D CB -0.235 40.552 40.800 -0.023 0.000 0.966 38 D HN 0.234 nan 8.370 nan 0.000 0.456 39 L N 0.301 121.502 121.223 -0.037 0.000 2.017 39 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 39 L C 2.597 179.438 176.870 -0.048 0.000 1.073 39 L CA 0.655 55.475 54.840 -0.033 0.000 0.745 39 L CB -0.388 41.656 42.059 -0.025 0.000 0.894 39 L HN 0.041 nan 8.230 nan 0.000 0.432 40 L N -0.381 120.802 121.223 -0.067 0.000 2.127 40 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 40 L C 2.688 179.472 176.870 -0.145 0.000 1.089 40 L CA 1.612 56.397 54.840 -0.092 0.000 0.757 40 L CB -0.485 41.511 42.059 -0.104 0.000 0.899 40 L HN 0.444 nan 8.230 nan 0.000 0.434 41 S N -2.251 113.358 115.700 -0.152 0.000 2.486 41 S HA -0.027 4.443 4.470 -0.000 0.000 0.220 41 S C 1.813 176.345 174.600 -0.114 0.000 1.011 41 S CA 0.398 58.461 58.200 -0.228 0.000 0.921 41 S CB 0.129 63.200 63.200 -0.216 0.000 0.785 41 S HN 0.429 nan 8.310 nan 0.000 0.517 42 S N 0.332 116.005 115.700 -0.045 0.000 2.512 42 S HA 0.342 4.811 4.470 -0.000 0.000 0.216 42 S C 0.252 174.862 174.600 0.017 0.000 1.006 42 S CA -0.309 57.897 58.200 0.010 0.000 0.915 42 S CB -0.032 63.178 63.200 0.017 0.000 0.824 42 S HN 0.247 nan 8.310 nan 0.000 0.497 43 V N 4.129 124.042 119.914 -0.001 0.000 2.334 43 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 43 V C -0.443 175.666 176.094 0.024 0.000 1.040 43 V CA -0.828 61.480 62.300 0.013 0.000 0.866 43 V CB 0.465 32.292 31.823 0.006 0.000 1.019 43 V HN 0.302 nan 8.190 nan 0.000 0.468 44 D N 4.174 124.603 120.400 0.048 0.000 2.423 44 D HA 0.242 4.882 4.640 -0.000 0.000 0.238 44 D C 0.084 176.431 176.300 0.078 0.000 1.142 44 D CA 0.370 54.412 54.000 0.070 0.000 0.884 44 D CB 0.817 41.661 40.800 0.073 0.000 1.199 44 D HN 0.439 nan 8.370 nan 0.000 0.438 45 Q N 0.884 120.735 119.800 0.085 0.000 2.389 45 Q HA 0.381 4.721 4.340 -0.000 0.000 0.277 45 Q C -2.494 173.565 176.000 0.099 0.000 1.082 45 Q CA -1.774 54.077 55.803 0.080 0.000 0.810 45 Q CB 1.887 30.646 28.738 0.036 0.000 1.374 45 Q HN 0.096 nan 8.270 nan 0.000 0.422 46 P HA 0.028 nan 4.420 nan 0.000 0.266 46 P C -0.432 176.891 177.300 0.040 0.000 1.193 46 P CA 0.201 63.352 63.100 0.086 0.000 0.770 46 P CB 0.429 32.074 31.700 -0.091 0.000 0.836 47 L N 2.693 123.953 121.223 0.062 0.000 2.371 47 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 47 L C 0.967 177.823 176.870 -0.024 0.000 1.124 47 L CA -0.095 54.764 54.840 0.032 0.000 0.816 47 L CB 0.215 42.315 42.059 0.068 0.000 1.129 47 L HN 0.253 nan 8.230 nan 0.000 0.448 48 K N 3.266 123.618 120.400 -0.080 0.000 2.164 48 K HA 0.582 4.902 4.320 -0.000 0.000 0.258 48 K C -0.850 175.656 176.600 -0.157 0.000 0.951 48 K CA -0.656 55.555 56.287 -0.127 0.000 0.844 48 K CB 2.163 34.553 32.500 -0.183 0.000 1.099 48 K HN 0.411 nan 8.250 nan 0.000 0.435 49 I N 2.345 122.831 120.570 -0.139 0.000 2.331 49 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 49 I C -0.012 175.962 176.117 -0.239 0.000 0.998 49 I CA -0.268 60.937 61.300 -0.158 0.000 1.267 49 I CB 1.523 39.478 38.000 -0.076 0.000 1.386 49 I HN 0.642 nan 8.210 nan 0.000 0.476 50 A N 5.937 128.502 122.820 -0.426 0.000 2.350 50 A HA 0.879 5.199 4.320 -0.000 0.000 0.318 50 A C -0.628 176.789 177.584 -0.277 0.000 1.132 50 A CA -0.705 51.068 52.037 -0.441 0.000 0.811 50 A CB 1.510 20.090 19.000 -0.701 0.000 1.313 50 A HN 0.684 nan 8.150 nan 0.000 0.454 51 R N 0.890 121.381 120.500 -0.015 0.000 2.343 51 R HA 0.398 4.738 4.340 -0.000 0.000 0.320 51 R C -1.351 175.163 176.300 0.356 0.000 0.956 51 R CA -0.317 55.880 56.100 0.162 0.000 0.836 51 R CB 1.055 31.408 30.300 0.088 0.000 1.151 51 R HN 0.601 nan 8.270 nan 0.000 0.450 52 D N 3.876 124.550 120.400 0.457 0.000 2.402 52 D HA 0.094 4.734 4.640 -0.000 0.000 0.235 52 D C -0.039 176.365 176.300 0.173 0.000 1.226 52 D CA 0.082 54.278 54.000 0.327 0.000 0.918 52 D CB 0.837 41.808 40.800 0.285 0.000 1.043 52 D HN 0.656 nan 8.370 nan 0.000 0.506 53 K N 1.846 122.330 120.400 0.140 0.000 2.147 53 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 53 K C 1.857 178.496 176.600 0.064 0.000 1.049 53 K CA 0.782 57.122 56.287 0.088 0.000 0.936 53 K CB 0.286 32.834 32.500 0.079 0.000 0.722 53 K HN 0.272 nan 8.250 nan 0.000 0.446 54 V N 0.640 120.594 119.914 0.067 0.000 2.261 54 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 54 V C 2.041 178.158 176.094 0.037 0.000 1.047 54 V CA 1.589 63.919 62.300 0.049 0.000 1.015 54 V CB -0.192 31.662 31.823 0.051 0.000 0.642 54 V HN 0.074 nan 8.190 nan 0.000 0.446 55 V N -0.114 119.826 119.914 0.044 0.000 3.506 55 V HA 0.343 4.462 4.120 -0.000 0.000 0.263 55 V C 1.555 177.628 176.094 -0.036 0.000 1.203 55 V CA 0.852 63.156 62.300 0.008 0.000 1.133 55 V CB -0.560 31.278 31.823 0.025 0.000 0.802 55 V HN 0.766 nan 8.190 nan 0.000 0.459 56 G N 1.368 110.165 108.800 -0.006 0.000 2.333 56 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.296 56 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.296 56 G C -0.125 174.731 174.900 -0.074 0.000 1.059 56 G CA 0.432 45.519 45.100 -0.021 0.000 1.050 56 G HN 0.511 nan 8.290 nan 0.000 0.508 57 K N -0.362 119.999 120.400 -0.066 0.000 2.502 57 K HA 0.370 4.690 4.320 -0.000 0.000 0.257 57 K C -0.977 175.690 176.600 0.110 0.000 0.938 57 K CA -1.133 55.063 56.287 -0.152 0.000 0.819 57 K CB 1.622 33.723 32.500 -0.664 0.000 1.333 57 K HN 0.087 nan 8.250 nan 0.000 0.434 58 D N 1.476 121.959 120.400 0.138 0.000 2.313 58 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 58 D C -0.586 176.049 176.300 0.559 0.000 1.094 58 D CA 0.486 54.641 54.000 0.258 0.000 0.925 58 D CB 0.622 41.498 40.800 0.126 0.000 1.188 58 D HN 0.323 nan 8.370 nan 0.000 0.430 59 Y N -1.685 118.791 120.300 0.293 0.000 2.625 59 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 59 Y C -1.685 174.314 175.900 0.165 0.000 1.123 59 Y CA -1.316 56.958 58.100 0.290 0.000 1.046 59 Y CB 0.717 39.333 38.460 0.261 0.000 1.299 59 Y HN 0.154 nan 8.280 nan 0.000 0.464 60 L N 3.044 124.393 121.223 0.211 0.000 2.322 60 L HA 0.570 4.910 4.340 -0.000 0.000 0.279 60 L C -0.730 176.190 176.870 0.083 0.000 1.036 60 L CA -0.943 53.943 54.840 0.077 0.000 0.807 60 L CB 1.653 43.794 42.059 0.136 0.000 1.226 60 L HN 0.578 nan 8.230 nan 0.000 0.433 61 L N 3.074 124.218 121.223 -0.131 0.000 2.307 61 L HA 0.664 5.004 4.340 -0.000 0.000 0.284 61 L C -0.195 176.626 176.870 -0.082 0.000 1.023 61 L CA -0.532 54.144 54.840 -0.273 0.000 0.810 61 L CB 1.475 43.066 42.059 -0.780 0.000 1.231 61 L HN 0.820 nan 8.230 nan 0.000 0.423 62 C N -0.646 118.700 119.300 0.077 0.000 3.293 62 C HA 0.346 4.806 4.460 -0.000 0.000 0.362 62 C C 1.148 176.240 174.990 0.171 0.000 1.539 62 C CA -0.682 58.416 59.018 0.133 0.000 1.201 62 C CB 1.478 29.329 27.740 0.185 0.000 1.770 62 C HN 0.874 nan 8.230 nan 0.000 0.440 63 D N -0.935 119.473 120.400 0.012 0.000 2.218 63 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 63 D C 1.355 177.506 176.300 -0.248 0.000 0.976 63 D CA 1.675 55.583 54.000 -0.153 0.000 0.853 63 D CB -0.193 40.416 40.800 -0.319 0.000 0.939 63 D HN 0.680 nan 8.370 nan 0.000 0.481 64 Y N 0.089 120.336 120.300 -0.089 0.000 2.439 64 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 64 Y C 1.606 177.348 175.900 -0.264 0.000 1.130 64 Y CA 0.945 58.919 58.100 -0.211 0.000 1.254 64 Y CB -0.198 38.198 38.460 -0.107 0.000 1.000 64 Y HN 0.130 nan 8.280 nan 0.000 0.554 65 N N 0.257 118.848 118.700 -0.182 0.000 2.238 65 N HA 0.035 4.775 4.740 -0.000 0.000 0.222 65 N C -0.104 175.326 175.510 -0.133 0.000 1.133 65 N CA -0.096 52.720 53.050 -0.389 0.000 0.854 65 N CB 0.038 37.816 38.487 -1.181 0.000 1.041 65 N HN 0.205 nan 8.380 nan 0.000 0.510 66 R N 0.331 120.738 120.500 -0.155 0.000 2.474 66 R HA 0.294 4.634 4.340 -0.000 0.000 0.295 66 R C -1.576 174.603 176.300 -0.202 0.000 0.980 66 R CA -0.384 55.489 56.100 -0.379 0.000 0.934 66 R CB 0.861 30.845 30.300 -0.527 0.000 1.101 66 R HN -0.045 nan 8.270 nan 0.000 0.469 67 D N 2.498 122.773 120.400 -0.209 0.000 2.736 67 D HA 0.339 4.979 4.640 -0.000 0.000 0.243 67 D C 0.404 176.524 176.300 -0.300 0.000 1.304 67 D CA 0.871 54.718 54.000 -0.256 0.000 0.934 67 D CB 1.568 42.142 40.800 -0.378 0.000 1.382 67 D HN 0.775 nan 8.370 nan 0.000 0.571 68 G N 4.524 113.180 108.800 -0.239 0.000 2.596 68 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.304 68 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.304 68 G C 0.455 175.232 174.900 -0.205 0.000 1.189 68 G CA 0.509 45.491 45.100 -0.196 0.000 0.986 68 G HN 0.584 nan 8.290 nan 0.000 0.548 69 D N 1.284 121.584 120.400 -0.166 0.000 2.395 69 D HA 0.353 4.993 4.640 -0.000 0.000 0.213 69 D C 0.608 176.840 176.300 -0.113 0.000 1.110 69 D CA 0.681 54.605 54.000 -0.127 0.000 0.835 69 D CB 0.572 41.343 40.800 -0.050 0.000 0.965 69 D HN 0.271 nan 8.370 nan 0.000 0.505 70 S N -0.130 115.472 115.700 -0.164 0.000 2.681 70 S HA 0.564 5.034 4.470 -0.000 0.000 0.299 70 S C -0.685 173.877 174.600 -0.064 0.000 1.113 70 S CA -0.535 57.670 58.200 0.008 0.000 1.013 70 S CB 1.411 64.659 63.200 0.080 0.000 1.076 70 S HN 0.038 nan 8.310 nan 0.000 0.534 71 Y N 0.293 120.759 120.300 0.277 0.000 2.462 71 Y HA 0.510 5.060 4.550 -0.000 0.000 0.346 71 Y C 0.226 176.116 175.900 -0.016 0.000 0.976 71 Y CA -0.890 57.316 58.100 0.176 0.000 1.044 71 Y CB 1.393 39.940 38.460 0.145 0.000 1.230 71 Y HN 0.493 nan 8.280 nan 0.000 0.455 72 R N 1.557 121.884 120.500 -0.288 0.000 2.254 72 R HA 0.412 4.752 4.340 -0.000 0.000 0.318 72 R C -0.191 175.908 176.300 -0.335 0.000 1.031 72 R CA -0.260 55.444 56.100 -0.661 0.000 0.905 72 R CB 0.882 30.583 30.300 -0.999 0.000 1.050 72 R HN 0.710 nan 8.270 nan 0.000 0.456 73 S N 4.894 120.295 115.700 -0.499 0.000 2.548 73 S HA 0.215 4.685 4.470 -0.000 0.000 0.277 73 S C -1.474 172.890 174.600 -0.393 0.000 1.315 73 S CA -1.512 56.204 58.200 -0.806 0.000 1.050 73 S CB 1.130 63.867 63.200 -0.771 0.000 0.918 73 S HN 0.617 nan 8.310 nan 0.000 0.497 74 P HA 0.069 nan 4.420 nan 0.000 0.236 74 P C 0.371 177.337 177.300 -0.556 0.000 1.177 74 P CA 0.629 63.393 63.100 -0.560 0.000 0.773 74 P CB -0.024 31.071 31.700 -1.008 0.000 0.878 75 W N 1.112 122.347 121.300 -0.108 0.000 2.580 75 W HA 0.031 4.691 4.660 -0.000 0.000 0.287 75 W C 2.554 179.032 176.519 -0.068 0.000 1.175 75 W CA 0.969 58.273 57.345 -0.069 0.000 1.409 75 W CB -0.931 28.498 29.460 -0.051 0.000 1.101 75 W HN -0.050 nan 8.180 nan 0.000 0.558 76 S N -0.227 115.530 115.700 0.096 0.000 2.535 76 S HA 0.078 4.548 4.470 -0.000 0.000 0.214 76 S C 0.858 175.448 174.600 -0.016 0.000 0.980 76 S CA 0.433 58.658 58.200 0.042 0.000 0.907 76 S CB -0.458 62.760 63.200 0.031 0.000 0.790 76 S HN 0.305 nan 8.310 nan 0.000 0.510 77 N N 1.408 120.064 118.700 -0.073 0.000 2.725 77 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 77 N C -1.023 174.432 175.510 -0.090 0.000 1.103 77 N CA 0.874 53.871 53.050 -0.089 0.000 0.707 77 N CB -1.230 37.236 38.487 -0.036 0.000 1.043 77 N HN 0.597 nan 8.380 nan 0.000 0.553 78 K N 0.241 120.574 120.400 -0.111 0.000 2.318 78 K HA 0.286 4.606 4.320 -0.000 0.000 0.249 78 K C -0.547 175.993 176.600 -0.100 0.000 0.942 78 K CA -0.593 55.665 56.287 -0.048 0.000 0.808 78 K CB 1.094 33.602 32.500 0.013 0.000 1.189 78 K HN 0.042 nan 8.250 nan 0.000 0.428 79 Y N 0.598 120.901 120.300 0.006 0.000 2.304 79 Y HA 0.106 4.656 4.550 -0.000 0.000 0.327 79 Y C 0.303 176.237 175.900 0.057 0.000 1.209 79 Y CA 0.248 58.362 58.100 0.025 0.000 1.299 79 Y CB 0.972 39.432 38.460 0.000 0.000 1.249 79 Y HN 0.500 nan 8.280 nan 0.000 0.519 80 D N 3.949 124.512 120.400 0.272 0.000 2.620 80 D HA 0.358 4.998 4.640 -0.000 0.000 0.252 80 D C -2.958 173.488 176.300 0.244 0.000 1.207 80 D CA -2.423 51.714 54.000 0.228 0.000 0.884 80 D CB 1.753 42.692 40.800 0.231 0.000 1.262 80 D HN 0.061 nan 8.370 nan 0.000 0.552 81 P HA 0.199 nan 4.420 nan 0.000 0.267 81 P C -2.490 174.878 177.300 0.113 0.000 1.200 81 P CA -0.857 62.312 63.100 0.114 0.000 0.772 81 P CB 0.052 31.794 31.700 0.070 0.000 0.855 82 P HA 0.049 nan 4.420 nan 0.000 0.269 82 P C -0.789 176.533 177.300 0.037 0.000 1.211 82 P CA 0.613 63.766 63.100 0.088 0.000 0.781 82 P CB 0.299 32.036 31.700 0.061 0.000 0.877 83 L N 1.607 122.841 121.223 0.018 0.000 2.434 83 L HA 0.239 4.579 4.340 -0.000 0.000 0.260 83 L C 0.890 177.730 176.870 -0.051 0.000 0.983 83 L CA -0.243 54.550 54.840 -0.079 0.000 0.820 83 L CB 1.741 43.637 42.059 -0.272 0.000 1.361 83 L HN 0.243 nan 8.230 nan 0.000 0.410 84 E N 0.239 120.401 120.200 -0.063 0.000 2.158 84 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 84 E C -0.155 176.420 176.600 -0.042 0.000 0.982 84 E CA 1.099 57.476 56.400 -0.038 0.000 0.823 84 E CB 0.021 29.699 29.700 -0.037 0.000 0.766 84 E HN 0.565 nan 8.360 nan 0.000 0.468 85 D N -0.588 119.765 120.400 -0.078 0.000 3.007 85 D HA 0.171 4.811 4.640 -0.000 0.000 0.363 85 D C 0.320 176.547 176.300 -0.122 0.000 1.474 85 D CA -0.445 53.513 54.000 -0.069 0.000 0.767 85 D CB -0.430 40.336 40.800 -0.058 0.000 1.227 85 D HN 0.050 nan 8.370 nan 0.000 0.471 86 G N 0.274 108.955 108.800 -0.198 0.000 2.484 86 G HA2 0.393 4.353 3.960 -0.000 0.000 0.235 86 G HA3 0.393 4.353 3.960 -0.000 0.000 0.235 86 G C 0.375 175.235 174.900 -0.067 0.000 1.282 86 G CA -0.171 44.674 45.100 -0.425 0.000 0.857 86 G HN 0.516 nan 8.290 nan 0.000 0.571 87 A N 3.108 125.911 122.820 -0.029 0.000 2.491 87 A HA 0.526 4.846 4.320 -0.000 0.000 0.261 87 A C 0.522 178.239 177.584 0.221 0.000 1.101 87 A CA 0.141 52.234 52.037 0.093 0.000 0.772 87 A CB 0.012 19.042 19.000 0.051 0.000 1.043 87 A HN 0.556 nan 8.150 nan 0.000 0.501 88 M N 3.470 123.158 119.600 0.146 0.000 2.598 88 M HA 0.443 4.923 4.480 -0.000 0.000 0.317 88 M C -2.311 174.048 176.300 0.099 0.000 1.179 88 M CA -2.188 53.187 55.300 0.125 0.000 0.936 88 M CB 1.073 33.733 32.600 0.101 0.000 1.713 88 M HN 0.504 nan 8.290 nan 0.000 0.460 89 P HA 0.226 nan 4.420 nan 0.000 0.274 89 P C -0.276 177.053 177.300 0.049 0.000 1.231 89 P CA -0.269 62.880 63.100 0.081 0.000 0.790 89 P CB 0.344 32.085 31.700 0.068 0.000 0.951 90 S N 0.517 116.240 115.700 0.038 0.000 2.587 90 S HA 0.198 4.668 4.470 -0.000 0.000 0.260 90 S C 1.510 176.115 174.600 0.007 0.000 1.353 90 S CA 0.026 58.239 58.200 0.022 0.000 0.995 90 S CB 0.074 63.284 63.200 0.016 0.000 0.912 90 S HN 0.583 nan 8.310 nan 0.000 0.568 91 A N 1.226 124.050 122.820 0.005 0.000 1.908 91 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 91 A C 2.337 179.913 177.584 -0.014 0.000 1.181 91 A CA 1.705 53.742 52.037 -0.000 0.000 0.627 91 A CB -0.888 18.114 19.000 0.003 0.000 0.818 91 A HN 0.939 nan 8.150 nan 0.000 0.445 92 R N -1.083 119.405 120.500 -0.020 0.000 2.070 92 R HA -0.105 4.234 4.340 -0.000 0.000 0.233 92 R C 1.999 178.255 176.300 -0.073 0.000 1.137 92 R CA 1.676 57.754 56.100 -0.037 0.000 0.945 92 R CB -0.408 29.872 30.300 -0.033 0.000 0.845 92 R HN 0.394 nan 8.270 nan 0.000 0.430 93 L N 1.101 122.274 121.223 -0.084 0.000 2.141 93 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 93 L C 2.448 179.259 176.870 -0.098 0.000 1.094 93 L CA 1.594 56.351 54.840 -0.139 0.000 0.763 93 L CB -0.564 41.432 42.059 -0.104 0.000 0.908 93 L HN 0.109 nan 8.230 nan 0.000 0.437 94 R N 0.031 120.503 120.500 -0.047 0.000 2.081 94 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 94 R C 2.187 178.464 176.300 -0.038 0.000 1.131 94 R CA 1.679 57.760 56.100 -0.032 0.000 0.960 94 R CB -0.319 29.976 30.300 -0.010 0.000 0.856 94 R HN 0.277 nan 8.270 nan 0.000 0.436 95 K N -0.263 120.115 120.400 -0.037 0.000 2.063 95 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 95 K C 1.895 178.469 176.600 -0.043 0.000 1.048 95 K CA 1.536 57.805 56.287 -0.029 0.000 0.928 95 K CB -0.351 32.135 32.500 -0.023 0.000 0.713 95 K HN 0.089 nan 8.250 nan 0.000 0.442 96 L N 1.796 122.970 121.223 -0.082 0.000 2.083 96 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 96 L C 2.194 179.013 176.870 -0.085 0.000 1.083 96 L CA 1.748 56.525 54.840 -0.105 0.000 0.752 96 L CB -0.394 41.528 42.059 -0.228 0.000 0.899 96 L HN 0.202 nan 8.230 nan 0.000 0.433 97 E N -1.193 118.952 120.200 -0.091 0.000 2.072 97 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 97 E C 2.083 178.643 176.600 -0.067 0.000 0.985 97 E CA 1.457 57.808 56.400 -0.081 0.000 0.801 97 E CB 0.026 29.683 29.700 -0.072 0.000 0.750 97 E HN 0.362 nan 8.360 nan 0.000 0.452 98 V N 1.186 121.076 119.914 -0.041 0.000 2.343 98 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 98 V C 2.333 178.446 176.094 0.031 0.000 1.051 98 V CA 2.162 64.460 62.300 -0.002 0.000 1.036 98 V CB -0.531 31.306 31.823 0.023 0.000 0.654 98 V HN 0.343 nan 8.190 nan 0.000 0.451 99 E N 0.025 120.236 120.200 0.018 0.000 2.058 99 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 99 E C 2.266 178.896 176.600 0.050 0.000 0.997 99 E CA 1.458 57.876 56.400 0.030 0.000 0.801 99 E CB -0.241 29.467 29.700 0.013 0.000 0.746 99 E HN 0.582 nan 8.360 nan 0.000 0.450 100 A N 1.048 123.903 122.820 0.058 0.000 1.930 100 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 100 A C 1.927 179.632 177.584 0.201 0.000 1.175 100 A CA 1.268 53.395 52.037 0.150 0.000 0.627 100 A CB -0.506 18.582 19.000 0.146 0.000 0.815 100 A HN 0.245 nan 8.150 nan 0.000 0.443 101 N N 0.510 119.255 118.700 0.074 0.000 2.166 101 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 101 N C 1.280 176.932 175.510 0.236 0.000 1.019 101 N CA 1.364 54.454 53.050 0.066 0.000 0.856 101 N CB -0.345 38.020 38.487 -0.202 0.000 0.993 101 N HN 0.455 nan 8.380 nan 0.000 0.426 102 N N 1.346 120.165 118.700 0.199 0.000 2.084 102 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 102 N C 1.735 177.318 175.510 0.121 0.000 1.030 102 N CA 1.061 54.218 53.050 0.178 0.000 0.849 102 N CB -0.410 38.147 38.487 0.117 0.000 1.012 102 N HN 0.210 nan 8.380 nan 0.000 0.423 103 A N 0.314 123.170 122.820 0.059 0.000 1.898 103 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 103 A C 1.884 179.412 177.584 -0.095 0.000 1.181 103 A CA 0.941 52.937 52.037 -0.068 0.000 0.620 103 A CB -0.817 18.063 19.000 -0.201 0.000 0.819 103 A HN 0.191 nan 8.150 nan 0.000 0.442 104 F N 0.030 120.033 119.950 0.089 0.000 2.502 104 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 104 F C 1.974 177.902 175.800 0.213 0.000 1.111 104 F CA 1.017 59.089 58.000 0.120 0.000 1.445 104 F CB -0.117 38.883 39.000 0.001 0.000 1.081 104 F HN 0.198 nan 8.300 nan 0.000 0.558 105 D N 0.100 120.697 120.400 0.329 0.000 2.117 105 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 105 D C 2.060 178.488 176.300 0.213 0.000 0.982 105 D CA 1.224 55.391 54.000 0.279 0.000 0.828 105 D CB -0.044 40.915 40.800 0.265 0.000 0.967 105 D HN 0.342 nan 8.370 nan 0.000 0.464 106 Q N -1.093 118.809 119.800 0.170 0.000 2.123 106 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 106 Q C 2.017 178.115 176.000 0.165 0.000 0.966 106 Q CA 0.822 56.696 55.803 0.119 0.000 0.845 106 Q CB -0.240 28.536 28.738 0.064 0.000 0.907 106 Q HN 0.426 nan 8.270 nan 0.000 0.439 107 Y N 1.930 122.283 120.300 0.088 0.000 2.128 107 Y HA -0.304 4.246 4.550 -0.000 0.000 0.284 107 Y C 2.531 178.626 175.900 0.325 0.000 1.154 107 Y CA 1.941 60.152 58.100 0.186 0.000 1.149 107 Y CB -0.068 38.495 38.460 0.172 0.000 0.976 107 Y HN -0.066 nan 8.280 nan 0.000 0.505 108 R N 0.208 120.997 120.500 0.483 0.000 2.080 108 R HA -0.237 4.103 4.340 -0.000 0.000 0.236 108 R C 1.980 178.448 176.300 0.279 0.000 1.137 108 R CA 2.324 58.666 56.100 0.403 0.000 0.943 108 R CB -0.779 29.679 30.300 0.262 0.000 0.846 108 R HN 0.427 nan 8.270 nan 0.000 0.431 109 D N 0.082 120.582 120.400 0.165 0.000 2.144 109 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 109 D C 2.070 178.380 176.300 0.016 0.000 0.984 109 D CA 1.093 55.144 54.000 0.085 0.000 0.834 109 D CB -0.022 40.809 40.800 0.052 0.000 0.955 109 D HN 0.294 nan 8.370 nan 0.000 0.465 110 L N -1.089 120.111 121.223 -0.038 0.000 2.093 110 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 110 L C 1.917 178.583 176.870 -0.340 0.000 1.085 110 L CA 0.932 55.653 54.840 -0.199 0.000 0.755 110 L CB -0.321 41.583 42.059 -0.258 0.000 0.904 110 L HN 0.154 nan 8.230 nan 0.000 0.435 111 Y N -2.413 117.719 120.300 -0.279 0.000 2.479 111 Y HA 0.023 4.573 4.550 -0.000 0.000 0.283 111 Y C 1.820 177.382 175.900 -0.563 0.000 1.109 111 Y CA 0.662 58.467 58.100 -0.492 0.000 1.239 111 Y CB 0.345 38.337 38.460 -0.780 0.000 1.108 111 Y HN -0.029 nan 8.280 nan 0.000 0.548 112 F N -0.667 119.235 119.950 -0.081 0.000 2.717 112 F HA 0.149 4.676 4.527 -0.000 0.000 0.297 112 F C 0.552 176.306 175.800 -0.076 0.000 1.113 112 F CA -0.019 57.914 58.000 -0.111 0.000 1.319 112 F CB 0.115 39.047 39.000 -0.112 0.000 1.097 112 F HN -0.181 nan 8.300 nan 0.000 0.595 113 E N 0.752 121.011 120.200 0.098 0.000 2.360 113 E HA -0.116 4.234 4.350 -0.000 0.000 0.238 113 E C 0.543 177.179 176.600 0.061 0.000 1.186 113 E CA 0.343 56.767 56.400 0.040 0.000 0.719 113 E CB -1.584 28.111 29.700 -0.008 0.000 1.236 113 E HN 0.635 nan 8.360 nan 0.000 0.386 114 G N -1.710 107.144 108.800 0.090 0.000 2.356 114 G HA2 0.477 4.437 3.960 -0.000 0.000 0.266 114 G HA3 0.477 4.437 3.960 -0.000 0.000 0.266 114 G C 0.261 175.202 174.900 0.069 0.000 1.312 114 G CA -0.006 45.136 45.100 0.070 0.000 0.922 114 G HN 1.024 nan 8.290 nan 0.000 0.480 115 G N -2.206 106.623 108.800 0.048 0.000 2.697 115 G HA2 0.287 4.247 3.960 -0.000 0.000 0.240 115 G HA3 0.287 4.247 3.960 -0.000 0.000 0.240 115 G C -0.215 174.700 174.900 0.024 0.000 1.346 115 G CA 0.643 45.755 45.100 0.019 0.000 0.887 115 G HN 1.897 nan 8.290 nan 0.000 0.569 116 V N 0.171 120.094 119.914 0.015 0.000 2.876 116 V HA 0.823 4.942 4.120 -0.000 0.000 0.312 116 V C 0.413 176.549 176.094 0.070 0.000 1.085 116 V CA 0.145 62.490 62.300 0.074 0.000 0.945 116 V CB 1.939 33.819 31.823 0.094 0.000 1.017 116 V HN 1.853 nan 8.190 nan 0.000 0.428 117 S N 1.846 117.639 115.700 0.155 0.000 2.599 117 S HA 0.930 5.400 4.470 -0.000 0.000 0.294 117 S C -0.747 173.933 174.600 0.134 0.000 1.094 117 S CA -0.690 57.590 58.200 0.132 0.000 0.931 117 S CB 2.159 65.467 63.200 0.181 0.000 1.093 117 S HN 0.695 nan 8.310 nan 0.000 0.488 118 S N 0.159 115.839 115.700 -0.033 0.000 2.537 118 S HA 0.648 5.117 4.470 -0.000 0.000 0.271 118 S C -1.508 172.816 174.600 -0.459 0.000 1.148 118 S CA -0.709 57.304 58.200 -0.312 0.000 0.868 118 S CB 1.703 64.733 63.200 -0.284 0.000 1.115 118 S HN 0.798 nan 8.310 nan 0.000 0.461 119 V N 2.985 122.490 119.914 -0.681 0.000 2.531 119 V HA 0.539 4.659 4.120 -0.000 0.000 0.301 119 V C -1.732 173.945 176.094 -0.694 0.000 1.034 119 V CA -0.607 61.376 62.300 -0.530 0.000 0.865 119 V CB 1.143 32.794 31.823 -0.287 0.000 0.995 119 V HN 0.901 nan 8.190 nan 0.000 0.424 120 Y N 4.687 124.983 120.300 -0.006 0.000 2.376 120 Y HA 0.738 5.288 4.550 -0.000 0.000 0.340 120 Y C -0.074 175.932 175.900 0.176 0.000 0.965 120 Y CA -0.804 57.340 58.100 0.072 0.000 1.078 120 Y CB 1.716 40.253 38.460 0.129 0.000 1.193 120 Y HN 0.402 nan 8.280 nan 0.000 0.452 121 L N 2.863 124.258 121.223 0.286 0.000 2.322 121 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 121 L C -1.098 176.015 176.870 0.404 0.000 1.012 121 L CA -0.936 54.028 54.840 0.206 0.000 0.815 121 L CB 1.987 44.041 42.059 -0.008 0.000 1.295 121 L HN 0.845 nan 8.230 nan 0.000 0.438 122 W N -0.248 121.117 121.300 0.109 0.000 3.213 122 W HA 0.468 5.128 4.660 -0.000 0.000 0.318 122 W C -1.315 175.276 176.519 0.121 0.000 1.248 122 W CA -0.826 56.578 57.345 0.098 0.000 1.187 122 W CB 0.511 30.032 29.460 0.103 0.000 1.403 122 W HN 0.234 nan 8.180 nan 0.000 0.556 123 D N 2.473 123.020 120.400 0.246 0.000 2.414 123 D HA 0.321 4.961 4.640 -0.000 0.000 0.242 123 D C -0.066 176.314 176.300 0.134 0.000 1.129 123 D CA 0.415 54.499 54.000 0.139 0.000 0.885 123 D CB 1.356 42.228 40.800 0.121 0.000 1.198 123 D HN 0.378 nan 8.370 nan 0.000 0.437 124 L N 1.098 122.349 121.223 0.048 0.000 2.256 124 L HA 0.159 4.499 4.340 -0.000 0.000 0.261 124 L C 1.367 178.228 176.870 -0.016 0.000 1.022 124 L CA -0.913 53.945 54.840 0.030 0.000 0.828 124 L CB 1.443 43.480 42.059 -0.036 0.000 1.374 124 L HN 0.217 nan 8.230 nan 0.000 0.436 125 D N -0.609 119.756 120.400 -0.059 0.000 2.087 125 D HA -0.187 4.453 4.640 -0.000 0.000 0.192 125 D C 1.195 177.278 176.300 -0.362 0.000 0.993 125 D CA 1.819 55.679 54.000 -0.233 0.000 0.828 125 D CB 0.224 40.855 40.800 -0.282 0.000 0.968 125 D HN 0.368 nan 8.370 nan 0.000 0.448 126 H N -1.420 117.643 119.070 -0.013 0.000 2.472 126 H HA 0.515 5.071 4.556 -0.000 0.000 0.287 126 H C 0.877 176.175 175.328 -0.050 0.000 1.112 126 H CA 0.411 56.445 56.048 -0.023 0.000 1.021 126 H CB 0.738 30.481 29.762 -0.031 0.000 1.635 126 H HN 0.213 nan 8.280 nan 0.000 0.559 127 G N 0.748 109.557 108.800 0.015 0.000 2.591 127 G HA2 0.189 4.149 3.960 -0.000 0.000 0.104 127 G HA3 0.189 4.149 3.960 -0.000 0.000 0.104 127 G C -1.629 173.284 174.900 0.021 0.000 1.097 127 G CA -0.240 44.840 45.100 -0.033 0.000 1.076 127 G HN 0.201 nan 8.290 nan 0.000 0.485 128 F N -1.203 118.611 119.950 -0.228 0.000 2.741 128 F HA 0.927 5.454 4.527 -0.000 0.000 0.311 128 F C -0.339 175.188 175.800 -0.454 0.000 1.149 128 F CA -0.840 56.972 58.000 -0.313 0.000 0.930 128 F CB 1.091 39.926 39.000 -0.274 0.000 1.312 128 F HN 1.379 nan 8.300 nan 0.000 0.450 129 A N 0.340 122.801 122.820 -0.598 0.000 2.387 129 A HA 1.060 5.380 4.320 -0.000 0.000 0.298 129 A C -0.452 176.560 177.584 -0.955 0.000 1.165 129 A CA -0.610 50.860 52.037 -0.946 0.000 0.814 129 A CB 1.342 19.527 19.000 -1.358 0.000 1.357 129 A HN 2.091 nan 8.150 nan 0.000 0.443 130 G N -1.833 106.490 108.800 -0.795 0.000 2.576 130 G HA2 0.601 4.561 3.960 -0.000 0.000 0.290 130 G HA3 0.601 4.561 3.960 -0.000 0.000 0.290 130 G C -1.951 172.853 174.900 -0.159 0.000 1.442 130 G CA 0.110 44.986 45.100 -0.374 0.000 0.792 130 G HN 1.688 nan 8.290 nan 0.000 0.491 131 V N 0.129 120.060 119.914 0.029 0.000 2.656 131 V HA 0.766 4.886 4.120 -0.000 0.000 0.307 131 V C -1.150 174.891 176.094 -0.089 0.000 1.051 131 V CA -0.886 61.385 62.300 -0.049 0.000 0.893 131 V CB 1.501 33.271 31.823 -0.088 0.000 0.999 131 V HN 0.607 nan 8.190 nan 0.000 0.426 132 I N 7.336 127.813 120.570 -0.156 0.000 2.339 132 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 132 I C -0.340 175.727 176.117 -0.085 0.000 0.994 132 I CA 0.062 61.187 61.300 -0.292 0.000 1.191 132 I CB 1.514 39.103 38.000 -0.685 0.000 1.343 132 I HN 0.420 nan 8.210 nan 0.000 0.458 133 L N 7.286 128.474 121.223 -0.059 0.000 2.329 133 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 133 L C -0.620 176.270 176.870 0.033 0.000 1.014 133 L CA -0.558 54.302 54.840 0.035 0.000 0.814 133 L CB 1.540 43.654 42.059 0.091 0.000 1.257 133 L HN 0.433 nan 8.230 nan 0.000 0.424 134 I N 2.860 123.464 120.570 0.057 0.000 2.533 134 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 134 I C -0.705 175.411 176.117 -0.000 0.000 1.056 134 I CA -0.666 60.608 61.300 -0.044 0.000 1.057 134 I CB 2.390 40.258 38.000 -0.219 0.000 1.240 134 I HN 0.407 nan 8.210 nan 0.000 0.423 135 K N 5.428 125.806 120.400 -0.036 0.000 2.463 135 K HA 0.573 4.893 4.320 -0.000 0.000 0.255 135 K C -1.267 175.342 176.600 0.015 0.000 0.942 135 K CA -0.653 55.669 56.287 0.057 0.000 0.814 135 K CB 1.349 33.887 32.500 0.064 0.000 1.122 135 K HN 0.402 nan 8.250 nan 0.000 0.425 136 K N 2.768 123.232 120.400 0.106 0.000 2.507 136 K HA 0.721 5.041 4.320 -0.000 0.000 0.252 136 K C -1.596 175.117 176.600 0.189 0.000 0.943 136 K CA -0.499 55.855 56.287 0.111 0.000 0.808 136 K CB 1.775 34.339 32.500 0.106 0.000 1.142 136 K HN 0.594 nan 8.250 nan 0.000 0.426 137 A N 2.838 125.739 122.820 0.136 0.000 2.310 137 A HA 0.697 5.017 4.320 -0.000 0.000 0.299 137 A C 0.279 177.938 177.584 0.126 0.000 1.147 137 A CA -0.214 51.904 52.037 0.134 0.000 0.818 137 A CB 0.757 19.811 19.000 0.090 0.000 1.096 137 A HN 0.825 nan 8.150 nan 0.000 0.495 138 G N 0.383 109.263 108.800 0.135 0.000 2.539 138 G HA2 0.374 4.334 3.960 -0.000 0.000 0.258 138 G HA3 0.374 4.334 3.960 -0.000 0.000 0.258 138 G C 0.219 175.167 174.900 0.080 0.000 1.202 138 G CA 0.281 45.449 45.100 0.112 0.000 0.851 138 G HN 0.802 nan 8.290 nan 0.000 0.556 139 D N -1.128 119.310 120.400 0.063 0.000 2.363 139 D HA 0.146 4.786 4.640 -0.000 0.000 0.226 139 D C 1.659 177.985 176.300 0.043 0.000 1.020 139 D CA 0.619 54.647 54.000 0.047 0.000 0.892 139 D CB -0.172 40.650 40.800 0.036 0.000 0.900 139 D HN 1.018 nan 8.370 nan 0.000 0.531 140 G N -0.467 108.364 108.800 0.052 0.000 2.143 140 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 140 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 140 G C 0.384 175.308 174.900 0.040 0.000 0.981 140 G CA 0.215 45.344 45.100 0.048 0.000 0.665 140 G HN 0.431 nan 8.290 nan 0.000 0.528 141 S N 0.285 116.007 115.700 0.036 0.000 2.566 141 S HA 0.357 4.827 4.470 -0.000 0.000 0.280 141 S C 1.294 175.910 174.600 0.027 0.000 1.343 141 S CA 0.800 59.016 58.200 0.026 0.000 1.036 141 S CB 0.507 63.719 63.200 0.020 0.000 0.866 141 S HN 0.617 nan 8.310 nan 0.000 0.526 142 K N 0.936 121.349 120.400 0.021 0.000 3.020 142 K HA -0.237 4.083 4.320 -0.000 0.000 0.266 142 K C -0.116 176.500 176.600 0.027 0.000 1.067 142 K CA 0.978 57.277 56.287 0.020 0.000 0.780 142 K CB -1.472 31.038 32.500 0.015 0.000 1.220 142 K HN 0.779 nan 8.250 nan 0.000 0.483 143 K N -1.320 119.097 120.400 0.030 0.000 3.281 143 K HA -0.204 4.116 4.320 -0.000 0.000 0.295 143 K C -0.179 176.448 176.600 0.045 0.000 1.233 143 K CA 1.367 57.675 56.287 0.034 0.000 0.866 143 K CB -1.050 31.467 32.500 0.029 0.000 1.265 143 K HN 0.283 nan 8.250 nan 0.000 0.482 144 I N 1.544 122.145 120.570 0.052 0.000 2.339 144 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 144 I C 0.267 176.432 176.117 0.080 0.000 0.994 144 I CA -0.551 60.792 61.300 0.071 0.000 1.191 144 I CB 1.432 39.478 38.000 0.076 0.000 1.343 144 I HN -0.059 nan 8.210 nan 0.000 0.458 145 K N 4.052 124.506 120.400 0.090 0.000 2.201 145 K HA 0.639 4.959 4.320 -0.000 0.000 0.278 145 K C 0.206 176.890 176.600 0.140 0.000 1.027 145 K CA -0.130 56.216 56.287 0.098 0.000 0.909 145 K CB 1.641 34.189 32.500 0.081 0.000 1.062 145 K HN 0.861 nan 8.250 nan 0.000 0.465 146 G N 0.597 109.488 108.800 0.152 0.000 2.612 146 G HA2 0.586 4.546 3.960 -0.000 0.000 0.298 146 G HA3 0.586 4.546 3.960 -0.000 0.000 0.298 146 G C -1.543 173.497 174.900 0.233 0.000 1.336 146 G CA -0.479 44.745 45.100 0.206 0.000 0.953 146 G HN 0.669 nan 8.290 nan 0.000 0.482 147 C N 1.999 121.492 119.300 0.321 0.000 2.880 147 C HA 0.830 5.289 4.460 -0.000 0.000 0.320 147 C C -1.846 173.419 174.990 0.459 0.000 1.176 147 C CA -0.796 58.442 59.018 0.367 0.000 1.390 147 C CB 1.204 29.141 27.740 0.329 0.000 1.846 147 C HN 0.809 nan 8.230 nan 0.000 0.478 148 W N 5.247 126.677 121.300 0.216 0.000 2.538 148 W HA 0.561 5.221 4.660 -0.000 0.000 0.322 148 W C -1.616 174.996 176.519 0.155 0.000 1.028 148 W CA -0.405 57.044 57.345 0.172 0.000 1.228 148 W CB 1.488 31.072 29.460 0.206 0.000 1.356 148 W HN 0.783 nan 8.180 nan 0.000 0.452 149 D N 3.299 123.798 120.400 0.165 0.000 2.308 149 D HA 0.327 4.967 4.640 -0.000 0.000 0.242 149 D C -0.674 175.651 176.300 0.041 0.000 1.059 149 D CA -0.204 53.915 54.000 0.198 0.000 0.830 149 D CB 2.002 42.908 40.800 0.178 0.000 1.161 149 D HN -0.028 nan 8.370 nan 0.000 0.494 150 S N 1.594 117.433 115.700 0.232 0.000 2.437 150 S HA 0.529 4.999 4.470 -0.000 0.000 0.305 150 S C -0.295 174.288 174.600 -0.029 0.000 1.109 150 S CA -0.627 57.637 58.200 0.106 0.000 1.099 150 S CB 0.465 63.892 63.200 0.379 0.000 1.004 150 S HN 0.340 nan 8.310 nan 0.000 0.475 151 I N 4.638 125.095 120.570 -0.189 0.000 2.495 151 I HA 0.265 4.435 4.170 -0.000 0.000 0.277 151 I C -0.655 175.318 176.117 -0.240 0.000 1.045 151 I CA -0.450 60.785 61.300 -0.109 0.000 1.135 151 I CB 0.758 38.759 38.000 0.002 0.000 1.241 151 I HN 0.515 nan 8.210 nan 0.000 0.469 152 H N 5.762 124.818 119.070 -0.024 0.000 2.581 152 H HA 0.422 4.978 4.556 -0.000 0.000 0.308 152 H C -0.635 174.634 175.328 -0.099 0.000 1.040 152 H CA -0.499 55.512 56.048 -0.061 0.000 1.231 152 H CB 2.177 31.873 29.762 -0.110 0.000 1.396 152 H HN 0.177 nan 8.280 nan 0.000 0.467 153 V N 4.731 124.658 119.914 0.022 0.000 2.370 153 V HA 0.191 4.311 4.120 -0.000 0.000 0.283 153 V C 0.133 176.203 176.094 -0.041 0.000 1.023 153 V CA -0.703 61.567 62.300 -0.050 0.000 0.857 153 V CB 2.058 33.861 31.823 -0.034 0.000 0.985 153 V HN 0.419 nan 8.190 nan 0.000 0.443 154 V N 4.788 124.638 119.914 -0.106 0.000 2.604 154 V HA 0.597 4.717 4.120 -0.000 0.000 0.305 154 V C -0.427 175.537 176.094 -0.217 0.000 1.043 154 V CA -0.330 61.905 62.300 -0.109 0.000 0.888 154 V CB 1.937 33.719 31.823 -0.069 0.000 0.995 154 V HN 1.030 nan 8.190 nan 0.000 0.429 155 E N 4.696 124.781 120.200 -0.191 0.000 2.158 155 E HA 0.623 4.972 4.350 -0.000 0.000 0.271 155 E C -1.840 174.537 176.600 -0.371 0.000 0.911 155 E CA -0.567 55.667 56.400 -0.277 0.000 0.767 155 E CB 2.048 31.663 29.700 -0.141 0.000 1.120 155 E HN 0.537 nan 8.360 nan 0.000 0.405 156 V N 5.102 124.635 119.914 -0.635 0.000 2.378 156 V HA 0.221 4.341 4.120 -0.000 0.000 0.288 156 V C -0.663 175.062 176.094 -0.616 0.000 1.016 156 V CA -0.718 61.077 62.300 -0.843 0.000 0.840 156 V CB 1.512 32.430 31.823 -1.509 0.000 0.994 156 V HN 0.716 nan 8.190 nan 0.000 0.431 157 Q N 3.955 123.514 119.800 -0.401 0.000 2.398 157 Q HA 0.444 4.783 4.340 -0.000 0.000 0.251 157 Q C -0.298 175.606 176.000 -0.160 0.000 0.999 157 Q CA -0.298 55.386 55.803 -0.198 0.000 0.874 157 Q CB 1.905 30.590 28.738 -0.088 0.000 1.215 157 Q HN 0.700 nan 8.270 nan 0.000 0.470 164 T N -2.265 112.305 114.554 0.026 0.000 2.865 164 T HA 0.914 5.264 4.350 -0.000 0.000 0.294 164 T C -0.466 174.264 174.700 0.050 0.000 1.119 164 T CA -0.049 62.079 62.100 0.046 0.000 1.007 164 T CB 1.814 70.712 68.868 0.050 0.000 1.225 164 T HN 1.887 nan 8.240 nan 0.000 0.515 165 A N 0.596 123.458 122.820 0.070 0.000 2.566 165 A HA 0.739 5.059 4.320 -0.000 0.000 0.292 165 A C -1.479 176.060 177.584 -0.075 0.000 1.112 165 A CA -0.831 51.176 52.037 -0.050 0.000 0.707 165 A CB 1.212 20.125 19.000 -0.146 0.000 1.302 165 A HN 1.154 nan 8.150 nan 0.000 0.409 166 H N -0.138 118.768 119.070 -0.273 0.000 2.467 166 H HA 0.654 5.210 4.556 -0.000 0.000 0.326 166 H C -1.815 173.286 175.328 -0.377 0.000 1.094 166 H CA -0.008 55.930 56.048 -0.184 0.000 1.253 166 H CB 0.542 30.235 29.762 -0.115 0.000 1.439 166 H HN 0.490 nan 8.280 nan 0.000 0.479 167 Y N 3.291 123.304 120.300 -0.477 0.000 2.364 167 Y HA 0.300 4.850 4.550 -0.000 0.000 0.340 167 Y C 0.028 175.682 175.900 -0.409 0.000 0.975 167 Y CA -0.847 57.047 58.100 -0.344 0.000 1.089 167 Y CB 1.527 39.860 38.460 -0.212 0.000 1.192 167 Y HN 0.490 nan 8.280 nan 0.000 0.454 168 K N 3.764 124.097 120.400 -0.112 0.000 2.413 168 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 168 K C -2.030 174.558 176.600 -0.021 0.000 0.946 168 K CA -0.876 55.374 56.287 -0.061 0.000 0.823 168 K CB 1.132 33.629 32.500 -0.006 0.000 1.109 168 K HN 0.630 nan 8.250 nan 0.000 0.427 169 L N 3.435 124.657 121.223 -0.002 0.000 2.349 169 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 169 L C -1.353 175.540 176.870 0.039 0.000 0.996 169 L CA 0.159 55.009 54.840 0.017 0.000 0.825 169 L CB 2.060 44.129 42.059 0.016 0.000 1.243 169 L HN 0.572 nan 8.230 nan 0.000 0.412 170 T N 3.366 117.948 114.554 0.047 0.000 2.809 170 T HA 0.568 4.918 4.350 -0.000 0.000 0.296 170 T C -0.524 174.207 174.700 0.052 0.000 1.015 170 T CA -0.411 61.719 62.100 0.050 0.000 0.954 170 T CB 0.905 69.805 68.868 0.053 0.000 0.950 170 T HN 0.618 nan 8.240 nan 0.000 0.450 171 S N 2.506 118.235 115.700 0.048 0.000 2.473 171 S HA 0.653 5.123 4.470 -0.000 0.000 0.307 171 S C -0.077 174.477 174.600 -0.077 0.000 1.094 171 S CA -0.769 57.423 58.200 -0.013 0.000 1.070 171 S CB 1.532 64.812 63.200 0.133 0.000 1.019 171 S HN 0.624 nan 8.310 nan 0.000 0.480 172 T N 2.533 116.999 114.554 -0.147 0.000 2.807 172 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 172 T C -0.610 173.962 174.700 -0.214 0.000 0.993 172 T CA -0.472 61.549 62.100 -0.131 0.000 0.970 172 T CB 1.212 70.038 68.868 -0.071 0.000 0.950 172 T HN 0.340 nan 8.240 nan 0.000 0.441 173 V N 4.740 124.507 119.914 -0.245 0.000 2.495 173 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 173 V C -0.247 175.586 176.094 -0.436 0.000 1.031 173 V CA -0.805 61.258 62.300 -0.394 0.000 0.871 173 V CB 1.671 33.172 31.823 -0.537 0.000 0.988 173 V HN 0.853 nan 8.190 nan 0.000 0.432 174 M N 5.647 124.977 119.600 -0.450 0.000 2.336 174 M HA 0.634 5.114 4.480 -0.000 0.000 0.342 174 M C -1.212 174.655 176.300 -0.722 0.000 1.128 174 M CA -0.682 54.311 55.300 -0.513 0.000 1.016 174 M CB 1.936 34.447 32.600 -0.149 0.000 1.665 174 M HN 0.463 nan 8.290 nan 0.000 0.445 175 L N 3.646 124.304 121.223 -0.941 0.000 2.439 175 L HA 0.623 4.963 4.340 -0.000 0.000 0.270 175 L C -2.364 174.109 176.870 -0.661 0.000 0.972 175 L CA 0.014 54.426 54.840 -0.713 0.000 0.836 175 L CB 1.400 42.961 42.059 -0.832 0.000 1.255 175 L HN 0.682 nan 8.230 nan 0.000 0.404 176 W N 6.438 127.767 121.300 0.047 0.000 2.600 176 W HA 0.752 5.412 4.660 -0.000 0.000 0.325 176 W C -1.243 175.348 176.519 0.121 0.000 1.034 176 W CA -0.549 56.856 57.345 0.099 0.000 1.226 176 W CB 1.516 31.018 29.460 0.071 0.000 1.379 176 W HN 0.265 nan 8.180 nan 0.000 0.466 177 L N 4.739 126.166 121.223 0.340 0.000 2.410 177 L HA 0.570 4.910 4.340 -0.000 0.000 0.270 177 L C -0.462 176.544 176.870 0.227 0.000 0.983 177 L CA -0.995 54.006 54.840 0.269 0.000 0.822 177 L CB 1.743 43.973 42.059 0.284 0.000 1.285 177 L HN 0.398 nan 8.230 nan 0.000 0.409 178 Q N 1.683 121.590 119.800 0.179 0.000 2.309 178 Q HA 0.670 5.010 4.340 -0.000 0.000 0.273 178 Q C -1.323 174.740 176.000 0.104 0.000 1.040 178 Q CA -0.677 55.208 55.803 0.135 0.000 0.834 178 Q CB 3.053 31.863 28.738 0.120 0.000 1.345 178 Q HN 0.496 nan 8.270 nan 0.000 0.414 179 T N 0.857 115.462 114.554 0.086 0.000 2.894 179 T HA 0.472 4.822 4.350 -0.000 0.000 0.309 179 T C -1.204 173.528 174.700 0.053 0.000 1.208 179 T CA -0.412 61.728 62.100 0.067 0.000 1.016 179 T CB 1.131 70.039 68.868 0.066 0.000 1.192 179 T HN 0.576 nan 8.240 nan 0.000 0.491 180 N N 2.392 121.118 118.700 0.043 0.000 2.541 180 N HA 0.274 5.014 4.740 -0.000 0.000 0.297 180 N C -0.635 174.892 175.510 0.029 0.000 1.503 180 N CA -0.313 52.758 53.050 0.034 0.000 0.919 180 N CB 0.627 39.132 38.487 0.029 0.000 1.305 180 N HN 0.505 nan 8.380 nan 0.000 0.501 181 K N -0.217 120.202 120.400 0.031 0.000 2.258 181 K HA 0.068 4.388 4.320 -0.000 0.000 0.264 181 K C 1.322 177.936 176.600 0.023 0.000 1.007 181 K CA 0.084 56.387 56.287 0.026 0.000 0.941 181 K CB 0.629 33.146 32.500 0.027 0.000 0.966 181 K HN 0.168 nan 8.250 nan 0.000 0.480 182 T N -1.072 113.493 114.554 0.019 0.000 3.139 182 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 182 T C 1.687 176.397 174.700 0.017 0.000 1.164 182 T CA 0.565 62.675 62.100 0.017 0.000 1.075 182 T CB -0.501 68.375 68.868 0.014 0.000 0.904 182 T HN 0.687 nan 8.240 nan 0.000 0.540 183 G N 1.435 110.247 108.800 0.020 0.000 2.900 183 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.212 183 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.212 183 G C 1.120 176.032 174.900 0.019 0.000 1.359 183 G CA 2.287 47.399 45.100 0.020 0.000 0.800 183 G HN 1.128 nan 8.290 nan 0.000 0.680 184 S N -3.581 112.131 115.700 0.021 0.000 1.226 184 S HA -0.043 4.427 4.470 -0.000 0.000 0.253 184 S C 1.996 176.612 174.600 0.026 0.000 0.581 184 S CA 1.594 59.810 58.200 0.026 0.000 0.983 184 S CB -1.644 61.574 63.200 0.030 0.000 0.923 184 S HN 2.592 nan 8.310 nan 0.000 0.488 185 G N 1.595 110.409 108.800 0.023 0.000 2.582 185 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.300 185 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.300 185 G C -0.044 174.872 174.900 0.027 0.000 1.300 185 G CA 0.599 45.712 45.100 0.023 0.000 0.959 185 G HN 1.674 nan 8.290 nan 0.000 0.548 186 T N 1.088 115.658 114.554 0.027 0.000 2.834 186 T HA 0.437 4.787 4.350 -0.000 0.000 0.298 186 T C 0.438 175.161 174.700 0.039 0.000 0.966 186 T CA 0.977 63.096 62.100 0.032 0.000 1.141 186 T CB 0.663 69.548 68.868 0.028 0.000 0.905 186 T HN 0.619 nan 8.240 nan 0.000 0.535 187 M N 4.450 124.080 119.600 0.050 0.000 2.151 187 M HA 0.389 4.869 4.480 -0.000 0.000 0.290 187 M C -1.304 175.043 176.300 0.078 0.000 0.965 187 M CA -0.694 54.642 55.300 0.060 0.000 0.930 187 M CB 1.134 33.772 32.600 0.064 0.000 1.560 187 M HN 0.396 nan 8.290 nan 0.000 0.438 188 N N 5.100 123.847 118.700 0.079 0.000 2.399 188 N HA 0.458 5.198 4.740 -0.000 0.000 0.284 188 N C -2.305 173.267 175.510 0.102 0.000 1.025 188 N CA -0.399 52.715 53.050 0.107 0.000 0.885 188 N CB 1.941 40.490 38.487 0.104 0.000 1.339 188 N HN 0.711 nan 8.380 nan 0.000 0.487 189 L N 3.369 124.674 121.223 0.137 0.000 2.345 189 L HA 0.817 5.157 4.340 -0.000 0.000 0.274 189 L C -0.186 176.783 176.870 0.165 0.000 0.999 189 L CA -0.218 54.678 54.840 0.093 0.000 0.849 189 L CB 1.002 43.135 42.059 0.124 0.000 1.220 189 L HN 0.640 nan 8.230 nan 0.000 0.422 190 G N 1.657 110.496 108.800 0.065 0.000 2.649 190 G HA2 0.789 4.748 3.960 -0.000 0.000 0.290 190 G HA3 0.789 4.748 3.960 -0.000 0.000 0.290 190 G C -0.694 174.055 174.900 -0.252 0.000 1.426 190 G CA -0.066 45.056 45.100 0.037 0.000 0.794 190 G HN 1.110 nan 8.290 nan 0.000 0.483 191 G N -1.050 107.291 108.800 -0.765 0.000 2.291 191 G HA2 0.625 4.585 3.960 -0.000 0.000 0.249 191 G HA3 0.625 4.585 3.960 -0.000 0.000 0.249 191 G C -0.406 174.117 174.900 -0.628 0.000 1.340 191 G CA 0.805 45.549 45.100 -0.593 0.000 1.017 191 G HN 2.354 nan 8.290 nan 0.000 0.470 192 S N -1.348 114.160 115.700 -0.320 0.000 2.596 192 S HA 0.814 5.284 4.470 -0.000 0.000 0.270 192 S C -1.208 173.299 174.600 -0.155 0.000 1.155 192 S CA -0.864 57.180 58.200 -0.260 0.000 0.827 192 S CB 1.899 64.977 63.200 -0.204 0.000 1.130 192 S HN 1.108 nan 8.310 nan 0.000 0.467 193 L N 1.066 122.200 121.223 -0.149 0.000 2.354 193 L HA 0.741 5.081 4.340 -0.000 0.000 0.269 193 L C -0.595 176.221 176.870 -0.090 0.000 1.005 193 L CA -0.584 54.196 54.840 -0.100 0.000 0.819 193 L CB 2.538 44.546 42.059 -0.085 0.000 1.311 193 L HN 0.810 nan 8.230 nan 0.000 0.423 194 T N 2.302 116.823 114.554 -0.056 0.000 2.876 194 T HA 0.662 5.012 4.350 -0.000 0.000 0.289 194 T C -0.604 174.086 174.700 -0.016 0.000 1.014 194 T CA -0.797 61.281 62.100 -0.037 0.000 0.986 194 T CB 1.846 70.702 68.868 -0.021 0.000 1.021 194 T HN 0.382 nan 8.240 nan 0.000 0.458 195 R N 1.594 122.093 120.500 -0.001 0.000 2.836 195 R HA 0.598 4.938 4.340 -0.000 0.000 0.269 195 R C -1.094 175.223 176.300 0.028 0.000 1.010 195 R CA -0.898 55.210 56.100 0.014 0.000 0.930 195 R CB 2.280 32.593 30.300 0.021 0.000 1.218 195 R HN 0.650 nan 8.270 nan 0.000 0.473 196 Q N 1.122 120.939 119.800 0.029 0.000 2.345 196 Q HA 0.616 4.956 4.340 -0.000 0.000 0.275 196 Q C -1.477 174.541 176.000 0.030 0.000 1.063 196 Q CA -0.471 55.352 55.803 0.033 0.000 0.819 196 Q CB 2.604 31.361 28.738 0.032 0.000 1.356 196 Q HN 0.545 nan 8.270 nan 0.000 0.418 197 M N 1.711 121.327 119.600 0.027 0.000 2.550 197 M HA 0.485 4.965 4.480 -0.000 0.000 0.292 197 M C -1.490 174.812 176.300 0.004 0.000 1.221 197 M CA -0.298 55.012 55.300 0.017 0.000 0.873 197 M CB 2.821 35.428 32.600 0.011 0.000 1.727 197 M HN 0.567 nan 8.290 nan 0.000 0.459 198 E N 1.425 121.625 120.200 -0.000 0.000 2.343 198 E HA 0.716 5.066 4.350 -0.000 0.000 0.270 198 E C -1.633 174.931 176.600 -0.060 0.000 0.895 198 E CA -0.958 55.413 56.400 -0.049 0.000 0.767 198 E CB 2.996 32.729 29.700 0.055 0.000 1.248 198 E HN 0.402 nan 8.360 nan 0.000 0.440 199 K N 1.261 121.547 120.400 -0.191 0.000 2.610 199 K HA 0.173 4.493 4.320 -0.000 0.000 0.267 199 K C -2.106 174.473 176.600 -0.034 0.000 0.943 199 K CA -0.483 55.771 56.287 -0.054 0.000 0.862 199 K CB 1.230 33.715 32.500 -0.025 0.000 1.376 199 K HN 0.328 nan 8.250 nan 0.000 0.412 200 D N 2.707 123.181 120.400 0.123 0.000 2.177 200 D HA 0.271 4.911 4.640 -0.000 0.000 0.247 200 D C -0.758 175.634 176.300 0.153 0.000 1.063 200 D CA -0.125 53.988 54.000 0.188 0.000 0.867 200 D CB 1.961 42.873 40.800 0.187 0.000 1.168 200 D HN 0.470 nan 8.370 nan 0.000 0.445 201 E N 0.161 120.491 120.200 0.216 0.000 2.383 201 E HA 0.276 4.625 4.350 -0.000 0.000 0.275 201 E C -1.058 175.627 176.600 0.142 0.000 0.918 201 E CA -0.652 55.834 56.400 0.143 0.000 0.764 201 E CB 1.736 31.479 29.700 0.071 0.000 1.252 201 E HN 0.136 nan 8.360 nan 0.000 0.449 202 T N 1.152 115.749 114.554 0.072 0.000 2.919 202 T HA 0.261 4.611 4.350 -0.000 0.000 0.302 202 T C -0.433 174.287 174.700 0.032 0.000 1.031 202 T CA -0.374 61.753 62.100 0.046 0.000 1.127 202 T CB 0.644 69.524 68.868 0.021 0.000 0.952 202 T HN 0.167 nan 8.240 nan 0.000 0.540 203 V N 3.486 123.400 119.914 0.000 0.000 2.417 203 V HA 0.759 4.879 4.120 -0.000 0.000 0.291 203 V C 0.134 176.193 176.094 -0.058 0.000 1.024 203 V CA -0.522 61.736 62.300 -0.071 0.000 0.861 203 V CB 1.185 32.903 31.823 -0.175 0.000 0.985 203 V HN 1.166 nan 8.190 nan 0.000 0.436 204 S N 1.814 117.480 115.700 -0.057 0.000 2.655 204 S HA 0.357 4.827 4.470 -0.000 0.000 0.266 204 S C 0.117 174.700 174.600 -0.029 0.000 1.149 204 S CA -0.629 57.551 58.200 -0.033 0.000 0.818 204 S CB 1.521 64.709 63.200 -0.019 0.000 1.130 204 S HN 0.408 nan 8.310 nan 0.000 0.476 205 D N 1.964 122.354 120.400 -0.018 0.000 2.106 205 D HA -0.096 4.543 4.640 -0.000 0.000 0.191 205 D C 2.182 178.474 176.300 -0.014 0.000 0.997 205 D CA 2.424 56.416 54.000 -0.013 0.000 0.834 205 D CB -0.615 40.180 40.800 -0.009 0.000 0.956 205 D HN 0.672 nan 8.370 nan 0.000 0.448 206 S N -1.388 114.304 115.700 -0.014 0.000 2.489 206 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 206 S C 1.271 175.860 174.600 -0.019 0.000 0.995 206 S CA 0.185 58.376 58.200 -0.015 0.000 0.934 206 S CB 0.321 63.513 63.200 -0.012 0.000 0.771 206 S HN 0.013 nan 8.310 nan 0.000 0.522 207 S N 3.342 119.029 115.700 -0.023 0.000 2.128 207 S HA 0.426 4.896 4.470 -0.000 0.000 0.157 207 S C -2.810 171.767 174.600 -0.037 0.000 1.650 207 S CA -1.541 56.642 58.200 -0.028 0.000 1.269 207 S CB 0.637 63.822 63.200 -0.025 0.000 1.227 207 S HN 0.293 nan 8.310 nan 0.000 0.405 208 P HA 0.201 nan 4.420 nan 0.000 0.274 208 P C 0.797 178.113 177.300 0.027 0.000 1.256 208 P CA -0.278 62.803 63.100 -0.031 0.000 0.795 208 P CB 0.523 32.226 31.700 0.005 0.000 1.038 209 H N 0.424 119.582 119.070 0.147 0.000 2.321 209 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 209 H C 1.856 177.279 175.328 0.158 0.000 1.102 209 H CA 1.644 57.841 56.048 0.249 0.000 1.266 209 H CB -0.412 29.572 29.762 0.370 0.000 1.363 209 H HN 0.272 nan 8.280 nan 0.000 0.492 210 I N 0.404 121.108 120.570 0.224 0.000 2.286 210 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 210 I C 2.719 178.848 176.117 0.021 0.000 1.115 210 I CA 1.023 62.399 61.300 0.126 0.000 1.392 210 I CB -1.293 36.746 38.000 0.066 0.000 1.065 210 I HN 0.123 nan 8.210 nan 0.000 0.418 211 A N 1.299 124.117 122.820 -0.003 0.000 1.898 211 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 211 A C 2.106 179.641 177.584 -0.082 0.000 1.181 211 A CA 1.612 53.618 52.037 -0.052 0.000 0.620 211 A CB -0.614 18.361 19.000 -0.041 0.000 0.819 211 A HN 0.394 nan 8.150 nan 0.000 0.442 212 N N 0.403 119.042 118.700 -0.101 0.000 2.043 212 N HA -0.128 4.612 4.740 -0.000 0.000 0.193 212 N C 1.669 176.971 175.510 -0.347 0.000 1.037 212 N CA 1.762 54.642 53.050 -0.283 0.000 0.851 212 N CB -0.536 37.673 38.487 -0.463 0.000 1.027 212 N HN 0.571 nan 8.380 nan 0.000 0.422 213 I N 0.702 121.147 120.570 -0.209 0.000 2.226 213 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 213 I C 2.472 178.588 176.117 -0.002 0.000 1.100 213 I CA 1.226 62.474 61.300 -0.087 0.000 1.374 213 I CB -0.760 37.310 38.000 0.117 0.000 1.057 213 I HN 0.142 nan 8.210 nan 0.000 0.413 214 G N 1.011 109.811 108.800 0.001 0.000 2.491 214 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 214 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 214 G C 1.802 176.663 174.900 -0.066 0.000 1.180 214 G CA 0.673 45.723 45.100 -0.082 0.000 0.774 214 G HN 0.304 nan 8.290 nan 0.000 0.562 215 R N -0.305 120.152 120.500 -0.071 0.000 2.096 215 R HA 0.088 4.428 4.340 -0.000 0.000 0.235 215 R C 2.682 178.949 176.300 -0.054 0.000 1.127 215 R CA 0.790 56.864 56.100 -0.044 0.000 0.968 215 R CB -0.503 29.763 30.300 -0.057 0.000 0.861 215 R HN 0.321 nan 8.270 nan 0.000 0.440 216 L N 0.217 121.380 121.223 -0.100 0.000 2.012 216 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 216 L C 2.385 179.200 176.870 -0.091 0.000 1.073 216 L CA 1.242 56.023 54.840 -0.098 0.000 0.748 216 L CB -0.346 41.629 42.059 -0.140 0.000 0.891 216 L HN 0.040 nan 8.230 nan 0.000 0.431 217 V N -0.294 119.538 119.914 -0.137 0.000 2.295 217 V HA -0.331 3.789 4.120 -0.000 0.000 0.246 217 V C 2.420 178.401 176.094 -0.188 0.000 1.049 217 V CA 2.104 64.224 62.300 -0.302 0.000 1.024 217 V CB -0.498 31.079 31.823 -0.410 0.000 0.648 217 V HN 0.525 nan 8.190 nan 0.000 0.447 218 E N 0.116 120.289 120.200 -0.046 0.000 2.038 218 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 218 E C 1.919 178.538 176.600 0.031 0.000 1.000 218 E CA 1.929 58.386 56.400 0.094 0.000 0.803 218 E CB -0.144 29.681 29.700 0.209 0.000 0.750 218 E HN 0.605 nan 8.360 nan 0.000 0.448 219 D N 0.123 120.536 120.400 0.022 0.000 2.104 219 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 219 D C 1.913 178.232 176.300 0.033 0.000 0.994 219 D CA 1.398 55.413 54.000 0.024 0.000 0.830 219 D CB -0.376 40.430 40.800 0.011 0.000 0.959 219 D HN 0.215 nan 8.370 nan 0.000 0.452 220 M N 0.836 120.455 119.600 0.030 0.000 2.080 220 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 220 M C 1.864 178.242 176.300 0.130 0.000 1.068 220 M CA 1.699 57.044 55.300 0.076 0.000 1.109 220 M CB -0.210 32.448 32.600 0.096 0.000 1.342 220 M HN -0.020 nan 8.290 nan 0.000 0.405 221 E N -0.880 119.407 120.200 0.146 0.000 2.072 221 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 221 E C 1.669 178.355 176.600 0.143 0.000 0.982 221 E CA 1.089 57.637 56.400 0.246 0.000 0.803 221 E CB -0.008 29.873 29.700 0.303 0.000 0.755 221 E HN 0.538 nan 8.360 nan 0.000 0.453 222 N N 1.058 119.778 118.700 0.033 0.000 2.069 222 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 222 N C 1.576 177.126 175.510 0.066 0.000 1.031 222 N CA 1.204 54.268 53.050 0.023 0.000 0.852 222 N CB -0.259 38.238 38.487 0.017 0.000 1.018 222 N HN 0.101 nan 8.380 nan 0.000 0.423 223 K N 0.720 121.160 120.400 0.066 0.000 2.009 223 K HA -0.011 4.309 4.320 -0.000 0.000 0.210 223 K C 1.952 178.593 176.600 0.069 0.000 1.049 223 K CA 1.085 57.408 56.287 0.061 0.000 0.929 223 K CB -0.195 32.336 32.500 0.052 0.000 0.714 223 K HN 0.099 nan 8.250 nan 0.000 0.440 224 I N 0.654 121.275 120.570 0.086 0.000 2.286 224 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 224 I C 2.711 178.871 176.117 0.072 0.000 1.115 224 I CA 0.966 62.303 61.300 0.062 0.000 1.392 224 I CB -0.305 37.729 38.000 0.056 0.000 1.065 224 I HN 0.278 nan 8.210 nan 0.000 0.418 225 R N 0.595 121.196 120.500 0.168 0.000 2.083 225 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 225 R C 2.463 178.842 176.300 0.132 0.000 1.137 225 R CA 2.145 58.386 56.100 0.235 0.000 0.951 225 R CB -0.356 30.104 30.300 0.266 0.000 0.851 225 R HN 0.234 nan 8.270 nan 0.000 0.434 226 S N -0.640 115.120 115.700 0.099 0.000 2.368 226 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 226 S C 1.730 176.370 174.600 0.066 0.000 1.030 226 S CA 1.921 60.169 58.200 0.080 0.000 0.999 226 S CB -0.261 62.977 63.200 0.064 0.000 0.844 226 S HN 0.535 nan 8.310 nan 0.000 0.459 227 T N 2.721 117.304 114.554 0.048 0.000 2.821 227 T HA 0.063 4.413 4.350 -0.000 0.000 0.267 227 T C 1.730 176.443 174.700 0.022 0.000 1.046 227 T CA 1.283 63.401 62.100 0.030 0.000 1.139 227 T CB -0.358 68.520 68.868 0.016 0.000 0.871 227 T HN 0.315 nan 8.240 nan 0.000 0.454 228 L N 1.397 122.615 121.223 -0.009 0.000 2.042 228 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 228 L C 2.717 179.561 176.870 -0.043 0.000 1.076 228 L CA 1.299 56.094 54.840 -0.075 0.000 0.749 228 L CB -0.683 41.218 42.059 -0.263 0.000 0.893 228 L HN 0.391 nan 8.230 nan 0.000 0.432 229 N N 0.169 118.908 118.700 0.064 0.000 2.069 229 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 229 N C 1.730 177.350 175.510 0.184 0.000 1.031 229 N CA 1.685 54.872 53.050 0.228 0.000 0.852 229 N CB 0.079 38.700 38.487 0.224 0.000 1.018 229 N HN 0.436 nan 8.380 nan 0.000 0.423 230 E N 0.071 120.334 120.200 0.106 0.000 2.051 230 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 230 E C 2.091 178.717 176.600 0.044 0.000 0.991 230 E CA 0.868 57.316 56.400 0.079 0.000 0.799 230 E CB 0.098 29.830 29.700 0.053 0.000 0.748 230 E HN 0.405 nan 8.360 nan 0.000 0.449 231 I N -0.026 120.557 120.570 0.022 0.000 2.233 231 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 231 I C 2.081 178.137 176.117 -0.101 0.000 1.093 231 I CA 1.437 62.721 61.300 -0.027 0.000 1.380 231 I CB -1.041 36.947 38.000 -0.021 0.000 1.067 231 I HN 0.122 nan 8.210 nan 0.000 0.413 232 Y N 0.356 120.421 120.300 -0.392 0.000 2.184 232 Y HA -0.128 4.421 4.550 -0.000 0.000 0.290 232 Y C 2.358 177.925 175.900 -0.555 0.000 1.129 232 Y CA 1.677 59.388 58.100 -0.648 0.000 1.144 232 Y CB -0.638 37.081 38.460 -1.234 0.000 0.995 232 Y HN 0.024 nan 8.280 nan 0.000 0.513 233 F N -2.447 117.602 119.950 0.165 0.000 2.731 233 F HA 0.277 4.804 4.527 -0.000 0.000 0.298 233 F C 2.080 177.915 175.800 0.057 0.000 1.106 233 F CA 0.352 58.410 58.000 0.097 0.000 1.329 233 F CB -0.141 38.911 39.000 0.087 0.000 1.100 233 F HN -0.052 nan 8.300 nan 0.000 0.592 234 G N 0.093 108.983 108.800 0.151 0.000 2.760 234 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.214 234 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.214 234 G C 1.394 176.319 174.900 0.042 0.000 1.212 234 G CA 0.136 45.292 45.100 0.094 0.000 0.858 234 G HN -0.025 nan 8.290 nan 0.000 0.611 235 K N 0.668 121.072 120.400 0.007 0.000 2.002 235 K HA -0.083 4.236 4.320 -0.000 0.000 0.209 235 K C 2.816 179.392 176.600 -0.039 0.000 1.048 235 K CA 2.273 58.548 56.287 -0.021 0.000 0.930 235 K CB -0.836 31.640 32.500 -0.039 0.000 0.714 235 K HN 0.398 nan 8.250 nan 0.000 0.438 236 T N -1.464 113.044 114.554 -0.076 0.000 2.821 236 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 236 T C 1.933 176.613 174.700 -0.033 0.000 1.046 236 T CA 1.406 63.453 62.100 -0.087 0.000 1.139 236 T CB -0.230 68.540 68.868 -0.164 0.000 0.871 236 T HN 0.070 nan 8.240 nan 0.000 0.454 237 K N 1.587 121.990 120.400 0.005 0.000 2.057 237 K HA -0.096 4.223 4.320 -0.000 0.000 0.207 237 K C 1.896 178.510 176.600 0.023 0.000 1.049 237 K CA 1.718 58.026 56.287 0.036 0.000 0.931 237 K CB -0.745 31.803 32.500 0.081 0.000 0.714 237 K HN 0.314 nan 8.250 nan 0.000 0.440 238 D N 0.206 120.617 120.400 0.018 0.000 2.149 238 D HA -0.149 4.490 4.640 -0.000 0.000 0.198 238 D C 1.912 178.214 176.300 0.002 0.000 0.990 238 D CA 1.273 55.281 54.000 0.012 0.000 0.839 238 D CB -0.136 40.670 40.800 0.010 0.000 0.948 238 D HN 0.288 nan 8.370 nan 0.000 0.460 239 I N 0.287 120.852 120.570 -0.008 0.000 2.179 239 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 239 I C 2.451 178.563 176.117 -0.008 0.000 1.088 239 I CA 0.598 61.890 61.300 -0.013 0.000 1.357 239 I CB -0.254 37.729 38.000 -0.028 0.000 1.051 239 I HN -0.111 nan 8.210 nan 0.000 0.409 240 V N 1.387 121.298 119.914 -0.005 0.000 2.252 240 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 240 V C 2.117 178.215 176.094 0.007 0.000 1.056 240 V CA 2.185 64.486 62.300 0.002 0.000 1.022 240 V CB -0.895 30.934 31.823 0.009 0.000 0.641 240 V HN 0.468 nan 8.190 nan 0.000 0.445 241 N N 0.746 119.452 118.700 0.010 0.000 2.348 241 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 241 N C 1.595 177.110 175.510 0.008 0.000 1.019 241 N CA 1.482 54.539 53.050 0.012 0.000 0.880 241 N CB -0.450 38.046 38.487 0.015 0.000 0.965 241 N HN 0.566 nan 8.380 nan 0.000 0.437 242 G N -0.702 108.100 108.800 0.004 0.000 3.088 242 G HA2 0.129 4.089 3.960 -0.000 0.000 0.217 242 G HA3 0.129 4.089 3.960 -0.000 0.000 0.217 242 G C 1.450 176.350 174.900 0.001 0.000 1.159 242 G CA -0.259 44.842 45.100 0.002 0.000 0.760 242 G HN 0.165 nan 8.290 nan 0.000 0.550 243 L N -0.653 120.571 121.223 0.001 0.000 2.027 243 L HA 0.166 4.506 4.340 -0.000 0.000 0.206 243 L C 1.976 178.847 176.870 0.001 0.000 1.074 243 L CA 0.833 55.673 54.840 -0.000 0.000 0.745 243 L CB -0.098 41.961 42.059 -0.001 0.000 0.898 243 L HN 0.077 nan 8.230 nan 0.000 0.433 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 244 R CA 0.000 56.103 56.100 0.004 0.000 0.921 244 R CB 0.000 30.303 30.300 0.005 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535