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_B 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 0.000 176.300 176.300 -0.000 0.000 2.045 3 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 3 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 4 Q N -0.141 119.659 119.800 0.000 0.000 7.584 4 Q HA -0.233 4.107 4.340 0.000 0.000 0.354 4 Q C 0.356 176.356 176.000 -0.001 0.000 0.982 4 Q CA 1.138 56.941 55.803 0.000 0.000 0.578 4 Q CB -1.336 27.402 28.738 -0.000 0.000 0.253 4 Q HN 0.550 nan 8.270 nan 0.000 0.922 5 Q N 0.385 120.184 119.800 -0.002 0.000 2.119 5 Q HA -0.079 4.261 4.340 0.000 0.000 0.201 5 Q C 1.914 177.912 176.000 -0.002 0.000 0.972 5 Q CA 1.466 57.267 55.803 -0.003 0.000 0.847 5 Q CB 0.048 28.784 28.738 -0.004 0.000 0.903 5 Q HN 0.464 nan 8.270 nan 0.000 0.433 6 L N 1.313 122.535 121.223 -0.002 0.000 2.083 6 L HA -0.187 4.153 4.340 0.000 0.000 0.209 6 L C 1.738 178.609 176.870 0.001 0.000 1.083 6 L CA 1.943 56.782 54.840 -0.001 0.000 0.752 6 L CB -0.506 41.553 42.059 0.000 0.000 0.899 6 L HN 0.117 nan 8.230 nan 0.000 0.433 7 D N -1.374 119.027 120.400 0.002 0.000 2.117 7 D HA -0.165 4.475 4.640 0.000 0.000 0.198 7 D C 2.198 178.499 176.300 0.002 0.000 0.982 7 D CA 1.402 55.404 54.000 0.003 0.000 0.828 7 D CB -0.140 40.662 40.800 0.003 0.000 0.967 7 D HN 0.462 nan 8.370 nan 0.000 0.464 8 C N 0.408 119.708 119.300 0.000 0.000 2.440 8 C HA 0.137 4.597 4.460 0.000 0.000 0.278 8 C C 2.867 177.857 174.990 -0.000 0.000 1.295 8 C CA 0.694 59.712 59.018 -0.000 0.000 1.738 8 C CB -1.085 26.654 27.740 -0.001 0.000 1.987 8 C HN 0.421 nan 8.230 nan 0.000 0.492 9 A N 0.850 123.670 122.820 -0.001 0.000 1.865 9 A HA -0.155 4.165 4.320 0.000 0.000 0.217 9 A C 2.101 179.686 177.584 0.002 0.000 1.191 9 A CA 1.678 53.714 52.037 -0.000 0.000 0.623 9 A CB -0.726 18.273 19.000 -0.002 0.000 0.826 9 A HN 0.606 nan 8.150 nan 0.000 0.444 10 L N -0.827 120.398 121.223 0.003 0.000 2.046 10 L HA -0.221 4.119 4.340 0.000 0.000 0.208 10 L C 2.400 179.272 176.870 0.004 0.000 1.077 10 L CA 1.910 56.753 54.840 0.005 0.000 0.747 10 L CB -0.699 41.365 42.059 0.007 0.000 0.896 10 L HN 0.530 nan 8.230 nan 0.000 0.432 11 D N 0.059 120.460 120.400 0.002 0.000 2.117 11 D HA -0.230 4.410 4.640 0.000 0.000 0.197 11 D C 2.131 178.431 176.300 -0.001 0.000 0.987 11 D CA 0.846 54.845 54.000 -0.000 0.000 0.829 11 D CB 0.108 40.908 40.800 -0.001 0.000 0.961 11 D HN 0.058 nan 8.370 nan 0.000 0.460 12 L N 0.166 121.390 121.223 0.000 0.000 2.042 12 L HA -0.108 4.232 4.340 0.000 0.000 0.210 12 L C 1.955 178.827 176.870 0.004 0.000 1.076 12 L CA 1.518 56.359 54.840 0.001 0.000 0.749 12 L CB -0.491 41.569 42.059 0.001 0.000 0.893 12 L HN 0.211 nan 8.230 nan 0.000 0.432 13 M N -1.180 118.424 119.600 0.007 0.000 2.460 13 M HA -0.074 4.406 4.480 0.000 0.000 0.263 13 M C 1.851 178.157 176.300 0.010 0.000 1.071 13 M CA 0.981 56.289 55.300 0.013 0.000 1.096 13 M CB -1.012 31.598 32.600 0.017 0.000 1.408 13 M HN 0.208 nan 8.290 nan 0.000 0.463 14 R N -0.101 120.401 120.500 0.002 0.000 2.299 14 R HA 0.063 4.403 4.340 0.000 0.000 0.197 14 R C 1.648 177.941 176.300 -0.011 0.000 0.971 14 R CA 0.518 56.614 56.100 -0.007 0.000 1.030 14 R CB 0.140 30.434 30.300 -0.010 0.000 0.932 14 R HN 0.486 nan 8.270 nan 0.000 0.477 15 R N -0.877 119.620 120.500 -0.005 0.000 2.350 15 R HA 0.277 4.617 4.340 0.000 0.000 0.199 15 R C 0.495 176.794 176.300 -0.002 0.000 0.876 15 R CA -0.236 55.859 56.100 -0.008 0.000 1.062 15 R CB 0.241 30.537 30.300 -0.008 0.000 1.263 15 R HN -0.025 nan 8.270 nan 0.000 0.641 16 L N 3.918 125.144 121.223 0.005 0.000 2.485 16 L HA 0.117 4.457 4.340 0.000 0.000 0.275 16 L C -2.068 174.815 176.870 0.021 0.000 1.207 16 L CA -1.681 53.166 54.840 0.012 0.000 0.855 16 L CB -0.056 42.011 42.059 0.014 0.000 1.114 16 L HN -0.218 nan 8.230 nan 0.000 0.485 17 P HA -0.012 nan 4.420 nan 0.000 0.261 17 P C -1.934 175.414 177.300 0.080 0.000 1.183 17 P CA -0.831 62.294 63.100 0.041 0.000 0.761 17 P CB 0.120 31.841 31.700 0.036 0.000 0.785 18 P HA -0.136 nan 4.420 nan 0.000 0.226 18 P C 1.056 178.557 177.300 0.334 0.000 1.153 18 P CA 1.167 64.414 63.100 0.245 0.000 0.777 18 P CB 0.226 32.061 31.700 0.225 0.000 0.794 19 Q N -0.084 119.856 119.800 0.234 0.000 2.234 19 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 19 Q C 1.305 177.315 176.000 0.017 0.000 0.980 19 Q CA 1.446 57.331 55.803 0.136 0.000 0.869 19 Q CB -0.685 28.112 28.738 0.099 0.000 0.912 19 Q HN 0.306 nan 8.270 nan 0.000 0.436 20 Q N -0.875 118.945 119.800 0.033 0.000 2.206 20 Q HA 0.279 4.619 4.340 0.000 0.000 0.265 20 Q C 0.848 176.851 176.000 0.004 0.000 0.866 20 Q CA -0.100 55.702 55.803 -0.002 0.000 1.073 20 Q CB 0.187 28.928 28.738 0.005 0.000 1.165 20 Q HN 0.352 nan 8.270 nan 0.000 0.465 21 I N 0.096 120.678 120.570 0.020 0.000 2.194 21 I HA -0.394 3.776 4.170 0.000 0.000 0.246 21 I C 1.387 177.509 176.117 0.009 0.000 1.093 21 I CA 1.646 62.976 61.300 0.050 0.000 1.355 21 I CB 0.435 38.517 38.000 0.137 0.000 1.046 21 I HN 0.385 nan 8.210 nan 0.000 0.413 22 E N 0.176 120.356 120.200 -0.034 0.000 2.047 22 E HA -0.286 4.064 4.350 0.000 0.000 0.191 22 E C 2.084 178.671 176.600 -0.022 0.000 0.987 22 E CA 1.154 57.533 56.400 -0.034 0.000 0.799 22 E CB -0.097 29.566 29.700 -0.061 0.000 0.752 22 E HN 0.214 nan 8.360 nan 0.000 0.449 23 K N 1.235 121.620 120.400 -0.024 0.000 2.097 23 K HA -0.116 4.204 4.320 0.000 0.000 0.205 23 K C 1.676 178.271 176.600 -0.008 0.000 1.050 23 K CA 1.191 57.468 56.287 -0.017 0.000 0.938 23 K CB -0.131 32.359 32.500 -0.018 0.000 0.718 23 K HN -0.010 nan 8.250 nan 0.000 0.442 24 N N 0.778 119.478 118.700 -0.001 0.000 2.036 24 N HA -0.207 4.533 4.740 0.000 0.000 0.195 24 N C 1.588 177.099 175.510 0.002 0.000 1.037 24 N CA 1.530 54.583 53.050 0.004 0.000 0.855 24 N CB -0.581 37.915 38.487 0.015 0.000 1.033 24 N HN 0.176 nan 8.380 nan 0.000 0.423 25 L N 1.355 122.580 121.223 0.002 0.000 1.989 25 L HA -0.150 4.190 4.340 0.000 0.000 0.211 25 L C 2.365 179.230 176.870 -0.007 0.000 1.071 25 L CA 2.015 56.854 54.840 -0.001 0.000 0.749 25 L CB -1.234 40.824 42.059 -0.000 0.000 0.890 25 L HN 0.306 nan 8.230 nan 0.000 0.431 26 S N -1.618 114.077 115.700 -0.009 0.000 2.382 26 S HA -0.182 4.288 4.470 0.000 0.000 0.228 26 S C 1.755 176.349 174.600 -0.010 0.000 1.027 26 S CA 1.041 59.235 58.200 -0.011 0.000 0.991 26 S CB -0.848 62.345 63.200 -0.012 0.000 0.823 26 S HN 0.510 nan 8.310 nan 0.000 0.469 27 D N 1.565 121.960 120.400 -0.008 0.000 2.104 27 D HA -0.051 4.589 4.640 0.000 0.000 0.194 27 D C 1.880 178.175 176.300 -0.007 0.000 0.994 27 D CA 0.909 54.904 54.000 -0.007 0.000 0.830 27 D CB -0.561 40.236 40.800 -0.005 0.000 0.959 27 D HN 0.306 nan 8.370 nan 0.000 0.452 28 L N 1.020 122.239 121.223 -0.006 0.000 2.046 28 L HA -0.133 4.207 4.340 0.000 0.000 0.208 28 L C 2.075 178.939 176.870 -0.010 0.000 1.077 28 L CA 1.225 56.061 54.840 -0.007 0.000 0.747 28 L CB -0.583 41.473 42.059 -0.005 0.000 0.896 28 L HN 0.014 nan 8.230 nan 0.000 0.432 29 I N -0.382 120.180 120.570 -0.012 0.000 2.264 29 I HA -0.267 3.903 4.170 0.000 0.000 0.248 29 I C 2.066 178.175 176.117 -0.015 0.000 1.111 29 I CA 1.225 62.516 61.300 -0.016 0.000 1.382 29 I CB -1.411 36.578 38.000 -0.019 0.000 1.060 29 I HN 0.291 nan 8.210 nan 0.000 0.418 30 D N 0.595 120.988 120.400 -0.013 0.000 2.149 30 D HA -0.124 4.517 4.640 0.000 0.000 0.201 30 D C 2.179 178.473 176.300 -0.011 0.000 0.972 30 D CA 0.714 54.707 54.000 -0.012 0.000 0.835 30 D CB -0.205 40.589 40.800 -0.011 0.000 0.966 30 D HN 0.177 nan 8.370 nan 0.000 0.476 31 L N 0.162 121.379 121.223 -0.009 0.000 2.056 31 L HA -0.048 4.292 4.340 0.000 0.000 0.207 31 L C 0.657 177.522 176.870 -0.009 0.000 1.078 31 L CA 1.286 56.121 54.840 -0.008 0.000 0.749 31 L CB 0.263 42.318 42.059 -0.007 0.000 0.901 31 L HN -0.197 nan 8.230 nan 0.000 0.433 32 V N 0.436 120.344 119.914 -0.010 0.000 2.384 32 V HA 0.245 4.365 4.120 0.000 0.000 0.257 32 V C -1.636 174.450 176.094 -0.014 0.000 0.969 32 V CA -0.793 61.500 62.300 -0.011 0.000 0.910 32 V CB 0.645 32.462 31.823 -0.010 0.000 1.150 32 V HN 0.088 nan 8.190 nan 0.000 0.481 33 P HA -0.209 nan 4.420 nan 0.000 0.217 33 P C 1.845 179.133 177.300 -0.020 0.000 1.148 33 P CA 2.010 65.099 63.100 -0.018 0.000 0.834 33 P CB 0.188 31.878 31.700 -0.017 0.000 0.783 34 S N -1.660 114.029 115.700 -0.018 0.000 2.481 34 S HA -0.030 4.440 4.470 0.000 0.000 0.231 34 S C 1.561 176.149 174.600 -0.020 0.000 0.996 34 S CA 0.678 58.867 58.200 -0.019 0.000 0.942 34 S CB -1.197 61.994 63.200 -0.015 0.000 0.768 34 S HN 0.129 nan 8.310 nan 0.000 0.520 35 L N 0.870 122.081 121.223 -0.020 0.000 2.628 35 L HA 0.223 4.563 4.340 0.000 0.000 0.229 35 L C 2.339 179.192 176.870 -0.028 0.000 1.137 35 L CA -0.232 54.595 54.840 -0.021 0.000 0.909 35 L CB -0.363 41.687 42.059 -0.016 0.000 1.137 35 L HN 0.508 nan 8.230 nan 0.000 0.470 36 C N 0.587 119.869 119.300 -0.031 0.000 2.376 36 C HA -0.259 4.202 4.460 0.000 0.000 0.275 36 C C 2.685 177.644 174.990 -0.051 0.000 1.200 36 C CA 2.041 61.036 59.018 -0.039 0.000 1.756 36 C CB -0.238 27.478 27.740 -0.040 0.000 2.050 36 C HN 0.701 nan 8.230 nan 0.000 0.460 37 E N -0.231 119.937 120.200 -0.055 0.000 2.072 37 E HA -0.211 4.139 4.350 0.000 0.000 0.191 37 E C 1.732 178.289 176.600 -0.070 0.000 0.985 37 E CA 1.688 58.045 56.400 -0.071 0.000 0.801 37 E CB -0.213 29.446 29.700 -0.068 0.000 0.750 37 E HN 0.626 nan 8.360 nan 0.000 0.452 38 D N 0.500 120.870 120.400 -0.049 0.000 2.097 38 D HA -0.163 4.477 4.640 0.000 0.000 0.195 38 D C 2.135 178.411 176.300 -0.040 0.000 0.989 38 D CA 0.886 54.863 54.000 -0.038 0.000 0.827 38 D CB -0.222 40.565 40.800 -0.022 0.000 0.966 38 D HN 0.241 nan 8.370 nan 0.000 0.456 39 L N 0.266 121.467 121.223 -0.037 0.000 2.017 39 L HA -0.125 4.215 4.340 0.000 0.000 0.208 39 L C 2.595 179.437 176.870 -0.048 0.000 1.073 39 L CA 0.595 55.415 54.840 -0.032 0.000 0.745 39 L CB -0.359 41.685 42.059 -0.025 0.000 0.894 39 L HN 0.038 nan 8.230 nan 0.000 0.432 40 L N -0.363 120.820 121.223 -0.067 0.000 2.187 40 L HA -0.211 4.129 4.340 0.000 0.000 0.213 40 L C 2.674 179.457 176.870 -0.145 0.000 1.100 40 L CA 1.616 56.400 54.840 -0.093 0.000 0.765 40 L CB -0.468 41.528 42.059 -0.105 0.000 0.904 40 L HN 0.443 nan 8.230 nan 0.000 0.437 41 S N -2.334 113.276 115.700 -0.151 0.000 2.492 41 S HA -0.023 4.447 4.470 0.000 0.000 0.218 41 S C 1.775 176.307 174.600 -0.113 0.000 1.016 41 S CA 0.383 58.447 58.200 -0.228 0.000 0.916 41 S CB 0.157 63.229 63.200 -0.213 0.000 0.791 41 S HN 0.424 nan 8.310 nan 0.000 0.513 42 S N 0.279 115.952 115.700 -0.044 0.000 2.512 42 S HA 0.357 4.827 4.470 0.000 0.000 0.216 42 S C 0.197 174.807 174.600 0.018 0.000 1.006 42 S CA -0.333 57.874 58.200 0.012 0.000 0.915 42 S CB 0.048 63.259 63.200 0.018 0.000 0.824 42 S HN 0.243 nan 8.310 nan 0.000 0.497 43 V N 3.999 123.913 119.914 0.000 0.000 2.334 43 V HA 0.320 4.440 4.120 0.000 0.000 0.267 43 V C -0.481 175.629 176.094 0.026 0.000 1.040 43 V CA -0.845 61.464 62.300 0.014 0.000 0.866 43 V CB 0.645 32.472 31.823 0.007 0.000 1.019 43 V HN 0.295 nan 8.190 nan 0.000 0.468 44 D N 4.057 124.486 120.400 0.049 0.000 2.399 44 D HA 0.296 4.936 4.640 0.000 0.000 0.241 44 D C 0.038 176.386 176.300 0.079 0.000 1.133 44 D CA 0.237 54.280 54.000 0.071 0.000 0.890 44 D CB 0.908 41.752 40.800 0.074 0.000 1.201 44 D HN 0.432 nan 8.370 nan 0.000 0.432 45 Q N 0.742 120.594 119.800 0.087 0.000 2.379 45 Q HA 0.379 4.719 4.340 0.000 0.000 0.278 45 Q C -2.509 173.551 176.000 0.100 0.000 1.068 45 Q CA -1.763 54.089 55.803 0.081 0.000 0.816 45 Q CB 1.913 30.674 28.738 0.038 0.000 1.387 45 Q HN 0.091 nan 8.270 nan 0.000 0.413 46 P HA 0.034 nan 4.420 nan 0.000 0.266 46 P C -0.434 176.889 177.300 0.039 0.000 1.193 46 P CA 0.196 63.346 63.100 0.082 0.000 0.770 46 P CB 0.432 32.075 31.700 -0.094 0.000 0.836 47 L N 2.740 123.999 121.223 0.061 0.000 2.371 47 L HA 0.270 4.610 4.340 0.000 0.000 0.272 47 L C 0.966 177.823 176.870 -0.022 0.000 1.124 47 L CA -0.120 54.740 54.840 0.034 0.000 0.816 47 L CB 0.233 42.333 42.059 0.070 0.000 1.129 47 L HN 0.252 nan 8.230 nan 0.000 0.448 48 K N 3.335 123.690 120.400 -0.076 0.000 2.164 48 K HA 0.581 4.901 4.320 0.000 0.000 0.258 48 K C -0.826 175.681 176.600 -0.154 0.000 0.951 48 K CA -0.652 55.560 56.287 -0.126 0.000 0.844 48 K CB 2.135 34.524 32.500 -0.184 0.000 1.099 48 K HN 0.413 nan 8.250 nan 0.000 0.435 49 I N 2.289 122.776 120.570 -0.138 0.000 2.353 49 I HA 0.289 4.459 4.170 0.000 0.000 0.293 49 I C -0.009 175.963 176.117 -0.241 0.000 0.992 49 I CA -0.283 60.923 61.300 -0.157 0.000 1.268 49 I CB 1.560 39.515 38.000 -0.076 0.000 1.387 49 I HN 0.642 nan 8.210 nan 0.000 0.478 50 A N 5.820 128.386 122.820 -0.423 0.000 2.346 50 A HA 0.880 5.200 4.320 0.000 0.000 0.313 50 A C -0.669 176.743 177.584 -0.288 0.000 1.140 50 A CA -0.710 51.061 52.037 -0.444 0.000 0.826 50 A CB 1.545 20.117 19.000 -0.712 0.000 1.332 50 A HN 0.681 nan 8.150 nan 0.000 0.457 51 R N 0.898 121.378 120.500 -0.033 0.000 2.343 51 R HA 0.397 4.737 4.340 0.000 0.000 0.320 51 R C -1.345 175.163 176.300 0.346 0.000 0.956 51 R CA -0.312 55.878 56.100 0.151 0.000 0.836 51 R CB 1.032 31.382 30.300 0.082 0.000 1.151 51 R HN 0.606 nan 8.270 nan 0.000 0.450 52 D N 3.898 124.572 120.400 0.456 0.000 2.402 52 D HA 0.088 4.728 4.640 0.000 0.000 0.235 52 D C -0.034 176.371 176.300 0.176 0.000 1.226 52 D CA 0.097 54.298 54.000 0.335 0.000 0.918 52 D CB 0.837 41.815 40.800 0.297 0.000 1.043 52 D HN 0.653 nan 8.370 nan 0.000 0.506 53 K N 1.868 122.354 120.400 0.143 0.000 2.147 53 K HA -0.085 4.235 4.320 0.000 0.000 0.205 53 K C 1.861 178.501 176.600 0.066 0.000 1.049 53 K CA 0.781 57.122 56.287 0.089 0.000 0.936 53 K CB 0.277 32.825 32.500 0.080 0.000 0.722 53 K HN 0.271 nan 8.250 nan 0.000 0.446 54 V N 0.662 120.618 119.914 0.069 0.000 2.261 54 V HA -0.195 3.925 4.120 0.000 0.000 0.246 54 V C 2.038 178.156 176.094 0.040 0.000 1.047 54 V CA 1.591 63.922 62.300 0.051 0.000 1.015 54 V CB -0.189 31.666 31.823 0.052 0.000 0.642 54 V HN 0.075 nan 8.190 nan 0.000 0.446 55 V N -0.118 119.824 119.914 0.047 0.000 3.506 55 V HA 0.344 4.464 4.120 0.000 0.000 0.263 55 V C 1.548 177.622 176.094 -0.033 0.000 1.203 55 V CA 0.842 63.148 62.300 0.011 0.000 1.133 55 V CB -0.552 31.290 31.823 0.031 0.000 0.802 55 V HN 0.765 nan 8.190 nan 0.000 0.459 56 G N 1.374 110.172 108.800 -0.003 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 -0.124 174.732 174.900 -0.072 0.000 1.059 56 G CA 0.453 45.541 45.100 -0.019 0.000 1.050 56 G HN 0.511 nan 8.290 nan 0.000 0.508 57 K N -0.398 119.964 120.400 -0.062 0.000 2.502 57 K HA 0.370 4.690 4.320 0.000 0.000 0.257 57 K C -1.016 175.649 176.600 0.108 0.000 0.938 57 K CA -1.130 55.067 56.287 -0.151 0.000 0.819 57 K CB 1.629 33.733 32.500 -0.659 0.000 1.333 57 K HN 0.085 nan 8.250 nan 0.000 0.434 58 D N 1.402 121.884 120.400 0.136 0.000 2.313 58 D HA 0.270 4.910 4.640 0.000 0.000 0.247 58 D C -0.615 176.019 176.300 0.556 0.000 1.094 58 D CA 0.450 54.603 54.000 0.256 0.000 0.925 58 D CB 0.659 41.533 40.800 0.124 0.000 1.188 58 D HN 0.327 nan 8.370 nan 0.000 0.430 59 Y N -1.736 118.739 120.300 0.291 0.000 2.625 59 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 59 Y C -1.728 174.271 175.900 0.165 0.000 1.123 59 Y CA -1.313 56.961 58.100 0.291 0.000 1.046 59 Y CB 0.730 39.350 38.460 0.266 0.000 1.299 59 Y HN 0.152 nan 8.280 nan 0.000 0.464 60 L N 3.141 124.495 121.223 0.219 0.000 2.317 60 L HA 0.559 4.899 4.340 0.000 0.000 0.281 60 L C -0.739 176.194 176.870 0.105 0.000 1.024 60 L CA -0.917 53.975 54.840 0.087 0.000 0.810 60 L CB 1.640 43.782 42.059 0.139 0.000 1.240 60 L HN 0.574 nan 8.230 nan 0.000 0.427 61 L N 3.301 124.451 121.223 -0.121 0.000 2.295 61 L HA 0.649 4.989 4.340 0.000 0.000 0.285 61 L C -0.137 176.694 176.870 -0.065 0.000 1.035 61 L CA -0.516 54.170 54.840 -0.255 0.000 0.806 61 L CB 1.380 42.971 42.059 -0.780 0.000 1.214 61 L HN 0.818 nan 8.230 nan 0.000 0.426 62 C N -0.590 118.769 119.300 0.099 0.000 3.316 62 C HA 0.348 4.808 4.460 0.000 0.000 0.360 62 C C 1.163 176.260 174.990 0.180 0.000 1.560 62 C CA -0.681 58.425 59.018 0.148 0.000 1.229 62 C CB 1.477 29.333 27.740 0.193 0.000 1.823 62 C HN 0.870 nan 8.230 nan 0.000 0.440 63 D N -0.915 119.494 120.400 0.016 0.000 2.218 63 D HA -0.074 4.566 4.640 0.000 0.000 0.204 63 D C 1.370 177.520 176.300 -0.251 0.000 0.976 63 D CA 1.694 55.601 54.000 -0.154 0.000 0.853 63 D CB -0.204 40.406 40.800 -0.317 0.000 0.939 63 D HN 0.682 nan 8.370 nan 0.000 0.481 64 Y N 0.125 120.371 120.300 -0.089 0.000 2.421 64 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 64 Y C 1.663 177.403 175.900 -0.266 0.000 1.136 64 Y CA 1.010 58.983 58.100 -0.212 0.000 1.255 64 Y CB -0.227 38.167 38.460 -0.110 0.000 0.991 64 Y HN 0.136 nan 8.280 nan 0.000 0.552 65 N N 0.239 118.835 118.700 -0.174 0.000 2.238 65 N HA 0.029 4.769 4.740 0.000 0.000 0.222 65 N C -0.084 175.341 175.510 -0.142 0.000 1.133 65 N CA -0.091 52.726 53.050 -0.389 0.000 0.854 65 N CB 0.026 37.803 38.487 -1.184 0.000 1.041 65 N HN 0.201 nan 8.380 nan 0.000 0.510 66 R N 0.365 120.764 120.500 -0.168 0.000 2.428 66 R HA 0.271 4.611 4.340 0.000 0.000 0.294 66 R C -1.533 174.645 176.300 -0.204 0.000 1.000 66 R CA -0.363 55.503 56.100 -0.390 0.000 0.960 66 R CB 0.800 30.771 30.300 -0.549 0.000 1.076 66 R HN -0.039 nan 8.270 nan 0.000 0.475 67 D N 2.497 122.773 120.400 -0.207 0.000 2.736 67 D HA 0.337 4.977 4.640 0.000 0.000 0.243 67 D C 0.408 176.527 176.300 -0.301 0.000 1.304 67 D CA 0.860 54.705 54.000 -0.258 0.000 0.934 67 D CB 1.550 42.114 40.800 -0.394 0.000 1.382 67 D HN 0.774 nan 8.370 nan 0.000 0.571 68 G N 4.530 113.185 108.800 -0.241 0.000 2.596 68 G HA2 -0.296 3.664 3.960 0.000 0.000 0.304 68 G HA3 -0.296 3.664 3.960 0.000 0.000 0.304 68 G C 0.453 175.230 174.900 -0.205 0.000 1.189 68 G CA 0.506 45.488 45.100 -0.197 0.000 0.986 68 G HN 0.583 nan 8.290 nan 0.000 0.548 69 D N 1.256 121.558 120.400 -0.164 0.000 2.395 69 D HA 0.352 4.992 4.640 0.000 0.000 0.213 69 D C 0.611 176.848 176.300 -0.105 0.000 1.110 69 D CA 0.673 54.599 54.000 -0.123 0.000 0.835 69 D CB 0.590 41.363 40.800 -0.046 0.000 0.965 69 D HN 0.273 nan 8.370 nan 0.000 0.505 70 S N -0.134 115.473 115.700 -0.154 0.000 2.681 70 S HA 0.570 5.040 4.470 0.000 0.000 0.299 70 S C -0.700 173.877 174.600 -0.039 0.000 1.113 70 S CA -0.521 57.691 58.200 0.019 0.000 1.013 70 S CB 1.418 64.671 63.200 0.088 0.000 1.076 70 S HN 0.043 nan 8.310 nan 0.000 0.534 71 Y N 0.249 120.722 120.300 0.289 0.000 2.477 71 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 71 Y C 0.177 176.060 175.900 -0.028 0.000 0.981 71 Y CA -0.851 57.353 58.100 0.173 0.000 1.033 71 Y CB 1.438 39.984 38.460 0.143 0.000 1.245 71 Y HN 0.490 nan 8.280 nan 0.000 0.455 72 R N 1.645 121.964 120.500 -0.302 0.000 2.265 72 R HA 0.404 4.745 4.340 0.000 0.000 0.314 72 R C -0.157 175.932 176.300 -0.352 0.000 1.053 72 R CA -0.240 55.456 56.100 -0.673 0.000 0.931 72 R CB 0.878 30.584 30.300 -0.989 0.000 1.024 72 R HN 0.702 nan 8.270 nan 0.000 0.457 73 S N 4.875 120.263 115.700 -0.520 0.000 2.548 73 S HA 0.211 4.681 4.470 0.000 0.000 0.277 73 S C -1.487 172.867 174.600 -0.410 0.000 1.315 73 S CA -1.514 56.181 58.200 -0.841 0.000 1.050 73 S CB 1.104 63.823 63.200 -0.801 0.000 0.918 73 S HN 0.603 nan 8.310 nan 0.000 0.497 74 P HA 0.072 nan 4.420 nan 0.000 0.236 74 P C 0.401 177.366 177.300 -0.559 0.000 1.177 74 P CA 0.641 63.404 63.100 -0.561 0.000 0.773 74 P CB -0.025 31.068 31.700 -1.012 0.000 0.878 75 W N 1.170 122.406 121.300 -0.107 0.000 2.580 75 W HA 0.022 4.682 4.660 0.000 0.000 0.287 75 W C 2.519 178.998 176.519 -0.067 0.000 1.175 75 W CA 1.022 58.326 57.345 -0.068 0.000 1.409 75 W CB -0.980 28.450 29.460 -0.049 0.000 1.101 75 W HN -0.040 nan 8.180 nan 0.000 0.558 76 S N -0.307 115.449 115.700 0.094 0.000 2.535 76 S HA 0.086 4.556 4.470 0.000 0.000 0.214 76 S C 0.859 175.449 174.600 -0.017 0.000 0.980 76 S CA 0.408 58.632 58.200 0.041 0.000 0.907 76 S CB -0.447 62.772 63.200 0.031 0.000 0.790 76 S HN 0.302 nan 8.310 nan 0.000 0.510 77 N N 1.437 120.091 118.700 -0.076 0.000 2.725 77 N HA -0.155 4.585 4.740 0.000 0.000 0.249 77 N C -1.017 174.437 175.510 -0.093 0.000 1.103 77 N CA 0.865 53.859 53.050 -0.093 0.000 0.707 77 N CB -1.238 37.226 38.487 -0.038 0.000 1.043 77 N HN 0.591 nan 8.380 nan 0.000 0.553 78 K N 0.244 120.577 120.400 -0.113 0.000 2.318 78 K HA 0.290 4.610 4.320 0.000 0.000 0.249 78 K C -0.516 176.023 176.600 -0.102 0.000 0.942 78 K CA -0.588 55.670 56.287 -0.048 0.000 0.808 78 K CB 1.080 33.588 32.500 0.013 0.000 1.189 78 K HN 0.045 nan 8.250 nan 0.000 0.428 79 Y N 0.563 120.866 120.300 0.005 0.000 2.304 79 Y HA 0.114 4.664 4.550 0.000 0.000 0.327 79 Y C 0.293 176.228 175.900 0.058 0.000 1.209 79 Y CA 0.261 58.376 58.100 0.025 0.000 1.299 79 Y CB 0.985 39.445 38.460 0.000 0.000 1.249 79 Y HN 0.504 nan 8.280 nan 0.000 0.519 80 D N 3.693 124.259 120.400 0.277 0.000 2.686 80 D HA 0.354 4.994 4.640 0.000 0.000 0.249 80 D C -2.985 173.463 176.300 0.247 0.000 1.260 80 D CA -2.375 51.763 54.000 0.229 0.000 0.910 80 D CB 1.766 42.705 40.800 0.232 0.000 1.323 80 D HN 0.054 nan 8.370 nan 0.000 0.561 81 P HA 0.213 nan 4.420 nan 0.000 0.269 81 P C -2.487 174.881 177.300 0.114 0.000 1.209 81 P CA -0.877 62.292 63.100 0.116 0.000 0.776 81 P CB 0.085 31.828 31.700 0.071 0.000 0.876 82 P HA 0.042 nan 4.420 nan 0.000 0.269 82 P C -0.795 176.528 177.300 0.037 0.000 1.205 82 P CA 0.612 63.766 63.100 0.089 0.000 0.780 82 P CB 0.296 32.034 31.700 0.062 0.000 0.858 83 L N 1.603 122.837 121.223 0.019 0.000 2.445 83 L HA 0.235 4.575 4.340 0.000 0.000 0.262 83 L C 0.898 177.737 176.870 -0.052 0.000 0.974 83 L CA -0.247 54.544 54.840 -0.080 0.000 0.822 83 L CB 1.735 43.629 42.059 -0.275 0.000 1.339 83 L HN 0.243 nan 8.230 nan 0.000 0.409 84 E N 0.276 120.438 120.200 -0.064 0.000 2.112 84 E HA -0.032 4.318 4.350 0.000 0.000 0.190 84 E C -0.143 176.432 176.600 -0.042 0.000 0.979 84 E CA 1.166 57.542 56.400 -0.039 0.000 0.814 84 E CB 0.008 29.685 29.700 -0.038 0.000 0.762 84 E HN 0.570 nan 8.360 nan 0.000 0.460 85 D N -0.561 119.792 120.400 -0.079 0.000 2.940 85 D HA 0.180 4.820 4.640 0.000 0.000 0.366 85 D C 0.298 176.524 176.300 -0.124 0.000 1.446 85 D CA -0.458 53.500 54.000 -0.070 0.000 0.780 85 D CB -0.379 40.386 40.800 -0.059 0.000 1.206 85 D HN 0.055 nan 8.370 nan 0.000 0.454 86 G N 0.259 108.941 108.800 -0.198 0.000 2.484 86 G HA2 0.399 4.359 3.960 0.000 0.000 0.235 86 G HA3 0.399 4.359 3.960 0.000 0.000 0.235 86 G C 0.376 175.236 174.900 -0.067 0.000 1.282 86 G CA -0.196 44.646 45.100 -0.430 0.000 0.857 86 G HN 0.513 nan 8.290 nan 0.000 0.571 87 A N 3.181 125.982 122.820 -0.033 0.000 2.491 87 A HA 0.526 4.846 4.320 0.000 0.000 0.261 87 A C 0.532 178.249 177.584 0.220 0.000 1.101 87 A CA 0.165 52.258 52.037 0.092 0.000 0.772 87 A CB 0.022 19.051 19.000 0.048 0.000 1.043 87 A HN 0.564 nan 8.150 nan 0.000 0.501 88 M N 3.374 123.061 119.600 0.145 0.000 2.664 88 M HA 0.453 4.933 4.480 0.000 0.000 0.314 88 M C -2.343 174.016 176.300 0.097 0.000 1.200 88 M CA -2.120 53.254 55.300 0.124 0.000 0.916 88 M CB 1.142 33.802 32.600 0.100 0.000 1.717 88 M HN 0.513 nan 8.290 nan 0.000 0.470 89 P HA 0.244 nan 4.420 nan 0.000 0.277 89 P C -0.310 177.018 177.300 0.047 0.000 1.240 89 P CA -0.269 62.878 63.100 0.078 0.000 0.798 89 P CB 0.421 32.160 31.700 0.066 0.000 0.979 90 S N 0.712 116.435 115.700 0.037 0.000 2.587 90 S HA 0.180 4.650 4.470 0.000 0.000 0.260 90 S C 1.516 176.120 174.600 0.007 0.000 1.353 90 S CA 0.044 58.256 58.200 0.021 0.000 0.995 90 S CB -0.002 63.207 63.200 0.015 0.000 0.912 90 S HN 0.585 nan 8.310 nan 0.000 0.568 91 A N 1.097 123.920 122.820 0.004 0.000 1.902 91 A HA -0.104 4.216 4.320 0.000 0.000 0.217 91 A C 2.336 179.911 177.584 -0.014 0.000 1.181 91 A CA 1.673 53.709 52.037 -0.001 0.000 0.623 91 A CB -0.894 18.108 19.000 0.003 0.000 0.818 91 A HN 0.934 nan 8.150 nan 0.000 0.443 92 R N -1.036 119.452 120.500 -0.020 0.000 2.070 92 R HA -0.122 4.218 4.340 0.000 0.000 0.233 92 R C 2.005 178.260 176.300 -0.074 0.000 1.137 92 R CA 1.745 57.822 56.100 -0.038 0.000 0.945 92 R CB -0.434 29.846 30.300 -0.033 0.000 0.845 92 R HN 0.392 nan 8.270 nan 0.000 0.430 93 L N 1.122 122.294 121.223 -0.086 0.000 2.141 93 L HA -0.097 4.243 4.340 0.000 0.000 0.209 93 L C 2.455 179.266 176.870 -0.099 0.000 1.094 93 L CA 1.617 56.374 54.840 -0.140 0.000 0.763 93 L CB -0.567 41.429 42.059 -0.105 0.000 0.908 93 L HN 0.119 nan 8.230 nan 0.000 0.437 94 R N 0.015 120.486 120.500 -0.048 0.000 2.075 94 R HA -0.142 4.198 4.340 0.000 0.000 0.232 94 R C 2.190 178.466 176.300 -0.039 0.000 1.126 94 R CA 1.675 57.756 56.100 -0.032 0.000 0.963 94 R CB -0.321 29.972 30.300 -0.011 0.000 0.858 94 R HN 0.278 nan 8.270 nan 0.000 0.435 95 K N -0.292 120.086 120.400 -0.037 0.000 2.063 95 K HA -0.141 4.179 4.320 0.000 0.000 0.208 95 K C 1.874 178.450 176.600 -0.041 0.000 1.048 95 K CA 1.485 57.755 56.287 -0.028 0.000 0.928 95 K CB -0.313 32.173 32.500 -0.022 0.000 0.713 95 K HN 0.095 nan 8.250 nan 0.000 0.442 96 L N 1.712 122.887 121.223 -0.080 0.000 2.093 96 L HA -0.150 4.190 4.340 0.000 0.000 0.208 96 L C 2.177 178.997 176.870 -0.084 0.000 1.085 96 L CA 1.723 56.501 54.840 -0.103 0.000 0.755 96 L CB -0.355 41.568 42.059 -0.226 0.000 0.904 96 L HN 0.186 nan 8.230 nan 0.000 0.435 97 E N -1.152 118.994 120.200 -0.090 0.000 2.072 97 E HA -0.174 4.176 4.350 0.000 0.000 0.191 97 E C 2.081 178.642 176.600 -0.066 0.000 0.985 97 E CA 1.444 57.796 56.400 -0.079 0.000 0.801 97 E CB 0.035 29.693 29.700 -0.070 0.000 0.750 97 E HN 0.359 nan 8.360 nan 0.000 0.452 98 V N 1.224 121.114 119.914 -0.040 0.000 2.343 98 V HA -0.247 3.873 4.120 0.000 0.000 0.247 98 V C 2.340 178.454 176.094 0.034 0.000 1.051 98 V CA 2.179 64.479 62.300 -0.001 0.000 1.036 98 V CB -0.548 31.290 31.823 0.025 0.000 0.654 98 V HN 0.345 nan 8.190 nan 0.000 0.451 99 E N 0.040 120.253 120.200 0.021 0.000 2.058 99 E HA -0.253 4.097 4.350 0.000 0.000 0.194 99 E C 2.277 178.911 176.600 0.055 0.000 0.997 99 E CA 1.515 57.934 56.400 0.033 0.000 0.801 99 E CB -0.267 29.443 29.700 0.016 0.000 0.746 99 E HN 0.577 nan 8.360 nan 0.000 0.450 100 A N 1.102 123.960 122.820 0.063 0.000 1.933 100 A HA -0.192 4.128 4.320 0.000 0.000 0.218 100 A C 1.941 179.650 177.584 0.207 0.000 1.175 100 A CA 1.411 53.542 52.037 0.158 0.000 0.628 100 A CB -0.553 18.535 19.000 0.146 0.000 0.814 100 A HN 0.257 nan 8.150 nan 0.000 0.444 101 N N 0.389 119.137 118.700 0.080 0.000 2.166 101 N HA -0.138 4.602 4.740 0.000 0.000 0.186 101 N C 1.287 176.942 175.510 0.242 0.000 1.019 101 N CA 1.320 54.411 53.050 0.070 0.000 0.856 101 N CB -0.341 38.030 38.487 -0.194 0.000 0.993 101 N HN 0.460 nan 8.380 nan 0.000 0.426 102 N N 1.321 120.143 118.700 0.204 0.000 2.142 102 N HA -0.067 4.673 4.740 0.000 0.000 0.186 102 N C 1.728 177.313 175.510 0.125 0.000 1.023 102 N CA 0.987 54.147 53.050 0.183 0.000 0.852 102 N CB -0.387 38.173 38.487 0.121 0.000 0.998 102 N HN 0.201 nan 8.380 nan 0.000 0.424 103 A N 0.308 123.168 122.820 0.067 0.000 1.898 103 A HA -0.036 4.284 4.320 0.000 0.000 0.216 103 A C 1.866 179.395 177.584 -0.092 0.000 1.181 103 A CA 0.969 52.971 52.037 -0.059 0.000 0.620 103 A CB -0.807 18.083 19.000 -0.183 0.000 0.819 103 A HN 0.195 nan 8.150 nan 0.000 0.442 104 F N -0.075 119.931 119.950 0.094 0.000 2.558 104 F HA -0.026 4.501 4.527 0.000 0.000 0.298 104 F C 1.967 177.900 175.800 0.222 0.000 1.119 104 F CA 0.943 59.020 58.000 0.129 0.000 1.451 104 F CB -0.074 38.932 39.000 0.011 0.000 1.091 104 F HN 0.194 nan 8.300 nan 0.000 0.563 105 D N 0.158 120.757 120.400 0.331 0.000 2.117 105 D HA -0.154 4.486 4.640 0.000 0.000 0.197 105 D C 2.057 178.484 176.300 0.213 0.000 0.987 105 D CA 1.266 55.434 54.000 0.280 0.000 0.829 105 D CB -0.046 40.913 40.800 0.266 0.000 0.961 105 D HN 0.340 nan 8.370 nan 0.000 0.460 106 Q N -1.075 118.826 119.800 0.168 0.000 2.123 106 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 106 Q C 2.030 178.127 176.000 0.162 0.000 0.966 106 Q CA 0.838 56.712 55.803 0.118 0.000 0.845 106 Q CB -0.258 28.517 28.738 0.063 0.000 0.907 106 Q HN 0.422 nan 8.270 nan 0.000 0.439 107 Y N 1.959 122.308 120.300 0.082 0.000 2.128 107 Y HA -0.310 4.240 4.550 0.000 0.000 0.284 107 Y C 2.528 178.622 175.900 0.323 0.000 1.154 107 Y CA 1.959 60.166 58.100 0.178 0.000 1.149 107 Y CB -0.072 38.477 38.460 0.149 0.000 0.976 107 Y HN -0.063 nan 8.280 nan 0.000 0.505 108 R N 0.182 120.959 120.500 0.463 0.000 2.080 108 R HA -0.230 4.110 4.340 0.000 0.000 0.236 108 R C 1.997 178.461 176.300 0.273 0.000 1.137 108 R CA 2.299 58.635 56.100 0.393 0.000 0.943 108 R CB -0.785 29.673 30.300 0.263 0.000 0.846 108 R HN 0.418 nan 8.270 nan 0.000 0.431 109 D N 0.144 120.642 120.400 0.162 0.000 2.123 109 D HA -0.140 4.500 4.640 0.000 0.000 0.196 109 D C 2.090 178.399 176.300 0.014 0.000 0.992 109 D CA 1.180 55.230 54.000 0.083 0.000 0.833 109 D CB -0.059 40.771 40.800 0.050 0.000 0.954 109 D HN 0.286 nan 8.370 nan 0.000 0.455 110 L N -1.076 120.125 121.223 -0.037 0.000 2.046 110 L HA -0.169 4.171 4.340 0.000 0.000 0.208 110 L C 1.989 178.658 176.870 -0.336 0.000 1.077 110 L CA 1.036 55.760 54.840 -0.194 0.000 0.747 110 L CB -0.365 41.546 42.059 -0.248 0.000 0.896 110 L HN 0.167 nan 8.230 nan 0.000 0.432 111 Y N -2.488 117.639 120.300 -0.289 0.000 2.479 111 Y HA 0.021 4.571 4.550 0.000 0.000 0.283 111 Y C 1.801 177.352 175.900 -0.581 0.000 1.109 111 Y CA 0.642 58.441 58.100 -0.503 0.000 1.239 111 Y CB 0.348 38.331 38.460 -0.795 0.000 1.108 111 Y HN -0.025 nan 8.280 nan 0.000 0.548 112 F N -0.737 119.162 119.950 -0.085 0.000 2.727 112 F HA 0.158 4.685 4.527 0.000 0.000 0.302 112 F C 0.518 176.271 175.800 -0.077 0.000 1.107 112 F CA -0.088 57.843 58.000 -0.115 0.000 1.277 112 F CB 0.125 39.054 39.000 -0.117 0.000 1.079 112 F HN -0.188 nan 8.300 nan 0.000 0.594 113 E N 0.791 121.048 120.200 0.094 0.000 2.360 113 E HA -0.110 4.240 4.350 0.000 0.000 0.238 113 E C 0.558 177.193 176.600 0.058 0.000 1.186 113 E CA 0.354 56.776 56.400 0.038 0.000 0.719 113 E CB -1.593 28.101 29.700 -0.010 0.000 1.236 113 E HN 0.639 nan 8.360 nan 0.000 0.386 114 G N -1.663 107.190 108.800 0.088 0.000 2.332 114 G HA2 0.472 4.432 3.960 0.000 0.000 0.265 114 G HA3 0.472 4.432 3.960 0.000 0.000 0.265 114 G C 0.267 175.209 174.900 0.070 0.000 1.329 114 G CA 0.000 45.142 45.100 0.069 0.000 0.949 114 G HN 1.041 nan 8.290 nan 0.000 0.476 115 G N -2.213 106.616 108.800 0.049 0.000 2.697 115 G HA2 0.291 4.251 3.960 0.000 0.000 0.240 115 G HA3 0.291 4.251 3.960 0.000 0.000 0.240 115 G C -0.201 174.715 174.900 0.026 0.000 1.346 115 G CA 0.648 45.760 45.100 0.021 0.000 0.887 115 G HN 1.906 nan 8.290 nan 0.000 0.569 116 V N 0.128 120.053 119.914 0.018 0.000 2.876 116 V HA 0.842 4.962 4.120 0.000 0.000 0.312 116 V C 0.402 176.541 176.094 0.074 0.000 1.085 116 V CA 0.157 62.503 62.300 0.076 0.000 0.945 116 V CB 1.954 33.835 31.823 0.097 0.000 1.017 116 V HN 1.888 nan 8.190 nan 0.000 0.428 117 S N 1.659 117.455 115.700 0.160 0.000 2.599 117 S HA 0.932 5.402 4.470 0.000 0.000 0.287 117 S C -0.806 173.878 174.600 0.140 0.000 1.105 117 S CA -0.696 57.587 58.200 0.138 0.000 0.899 117 S CB 2.188 65.501 63.200 0.188 0.000 1.100 117 S HN 0.708 nan 8.310 nan 0.000 0.482 118 S N 0.147 115.827 115.700 -0.032 0.000 2.535 118 S HA 0.636 5.106 4.470 0.000 0.000 0.272 118 S C -1.557 172.758 174.600 -0.475 0.000 1.149 118 S CA -0.702 57.308 58.200 -0.316 0.000 0.888 118 S CB 1.694 64.724 63.200 -0.282 0.000 1.110 118 S HN 0.818 nan 8.310 nan 0.000 0.463 119 V N 3.093 122.588 119.914 -0.698 0.000 2.531 119 V HA 0.538 4.658 4.120 0.000 0.000 0.301 119 V C -1.740 173.936 176.094 -0.696 0.000 1.034 119 V CA -0.604 61.376 62.300 -0.535 0.000 0.865 119 V CB 1.186 32.834 31.823 -0.293 0.000 0.995 119 V HN 0.903 nan 8.190 nan 0.000 0.424 120 Y N 4.725 125.021 120.300 -0.007 0.000 2.376 120 Y HA 0.737 5.287 4.550 0.000 0.000 0.340 120 Y C -0.067 175.942 175.900 0.181 0.000 0.965 120 Y CA -0.813 57.329 58.100 0.070 0.000 1.078 120 Y CB 1.704 40.237 38.460 0.122 0.000 1.193 120 Y HN 0.401 nan 8.280 nan 0.000 0.452 121 L N 2.899 124.297 121.223 0.292 0.000 2.322 121 L HA 0.643 4.983 4.340 0.000 0.000 0.269 121 L C -1.075 176.047 176.870 0.419 0.000 1.012 121 L CA -0.929 54.043 54.840 0.221 0.000 0.815 121 L CB 1.954 44.013 42.059 -0.001 0.000 1.295 121 L HN 0.847 nan 8.230 nan 0.000 0.438 122 W N -0.279 121.085 121.300 0.106 0.000 3.213 122 W HA 0.469 5.129 4.660 0.000 0.000 0.318 122 W C -1.347 175.243 176.519 0.119 0.000 1.248 122 W CA -0.828 56.574 57.345 0.095 0.000 1.187 122 W CB 0.519 30.040 29.460 0.101 0.000 1.403 122 W HN 0.226 nan 8.180 nan 0.000 0.556 123 D N 2.363 122.913 120.400 0.250 0.000 2.382 123 D HA 0.352 4.992 4.640 0.000 0.000 0.245 123 D C -0.094 176.284 176.300 0.130 0.000 1.120 123 D CA 0.369 54.452 54.000 0.138 0.000 0.890 123 D CB 1.395 42.267 40.800 0.121 0.000 1.201 123 D HN 0.380 nan 8.370 nan 0.000 0.433 124 L N 1.066 122.316 121.223 0.044 0.000 2.256 124 L HA 0.161 4.501 4.340 0.000 0.000 0.261 124 L C 1.354 178.212 176.870 -0.019 0.000 1.022 124 L CA -0.911 53.944 54.840 0.025 0.000 0.828 124 L CB 1.467 43.500 42.059 -0.044 0.000 1.374 124 L HN 0.215 nan 8.230 nan 0.000 0.436 125 D N -0.593 119.770 120.400 -0.061 0.000 2.103 125 D HA -0.187 4.453 4.640 0.000 0.000 0.190 125 D C 1.185 177.268 176.300 -0.361 0.000 0.997 125 D CA 1.824 55.684 54.000 -0.233 0.000 0.833 125 D CB 0.220 40.852 40.800 -0.280 0.000 0.961 125 D HN 0.368 nan 8.370 nan 0.000 0.447 126 H N -1.432 117.629 119.070 -0.015 0.000 2.472 126 H HA 0.515 5.071 4.556 0.000 0.000 0.287 126 H C 0.877 176.173 175.328 -0.053 0.000 1.112 126 H CA 0.408 56.441 56.048 -0.025 0.000 1.021 126 H CB 0.749 30.491 29.762 -0.033 0.000 1.635 126 H HN 0.212 nan 8.280 nan 0.000 0.559 127 G N 0.758 109.564 108.800 0.011 0.000 2.579 127 G HA2 0.195 4.155 3.960 0.000 0.000 0.080 127 G HA3 0.195 4.155 3.960 0.000 0.000 0.080 127 G C -1.630 173.280 174.900 0.017 0.000 1.040 127 G CA -0.229 44.848 45.100 -0.038 0.000 1.118 127 G HN 0.202 nan 8.290 nan 0.000 0.485 128 F N -1.214 118.595 119.950 -0.235 0.000 2.741 128 F HA 0.925 5.452 4.527 0.000 0.000 0.311 128 F C -0.337 175.186 175.800 -0.463 0.000 1.149 128 F CA -0.801 57.007 58.000 -0.321 0.000 0.930 128 F CB 1.038 39.872 39.000 -0.276 0.000 1.312 128 F HN 1.395 nan 8.300 nan 0.000 0.450 129 A N 0.358 122.813 122.820 -0.608 0.000 2.437 129 A HA 1.071 5.391 4.320 0.000 0.000 0.288 129 A C -0.412 176.602 177.584 -0.950 0.000 1.201 129 A CA -0.656 50.811 52.037 -0.950 0.000 0.795 129 A CB 1.315 19.483 19.000 -1.387 0.000 1.359 129 A HN 2.187 nan 8.150 nan 0.000 0.435 130 G N -1.994 106.305 108.800 -0.834 0.000 2.523 130 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 130 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 130 G C -1.974 172.839 174.900 -0.145 0.000 1.450 130 G CA 0.204 45.088 45.100 -0.360 0.000 0.790 130 G HN 1.730 nan 8.290 nan 0.000 0.496 131 V N 0.119 120.053 119.914 0.033 0.000 2.656 131 V HA 0.791 4.911 4.120 0.000 0.000 0.307 131 V C -1.149 174.889 176.094 -0.093 0.000 1.051 131 V CA -0.906 61.364 62.300 -0.050 0.000 0.893 131 V CB 1.524 33.290 31.823 -0.096 0.000 0.999 131 V HN 0.631 nan 8.190 nan 0.000 0.426 132 I N 7.277 127.754 120.570 -0.155 0.000 2.355 132 I HA 0.492 4.663 4.170 0.000 0.000 0.288 132 I C -0.399 175.667 176.117 -0.084 0.000 0.999 132 I CA 0.054 61.178 61.300 -0.293 0.000 1.163 132 I CB 1.551 39.144 38.000 -0.678 0.000 1.316 132 I HN 0.427 nan 8.210 nan 0.000 0.454 133 L N 7.308 128.497 121.223 -0.057 0.000 2.329 133 L HA 0.680 5.020 4.340 0.000 0.000 0.279 133 L C -0.633 176.260 176.870 0.038 0.000 1.014 133 L CA -0.551 54.311 54.840 0.036 0.000 0.814 133 L CB 1.523 43.636 42.059 0.090 0.000 1.257 133 L HN 0.426 nan 8.230 nan 0.000 0.424 134 I N 2.826 123.432 120.570 0.061 0.000 2.533 134 I HA 0.414 4.584 4.170 0.000 0.000 0.290 134 I C -0.683 175.436 176.117 0.003 0.000 1.056 134 I CA -0.667 60.610 61.300 -0.039 0.000 1.057 134 I CB 2.367 40.239 38.000 -0.215 0.000 1.240 134 I HN 0.402 nan 8.210 nan 0.000 0.423 135 K N 5.294 125.674 120.400 -0.034 0.000 2.463 135 K HA 0.594 4.914 4.320 0.000 0.000 0.255 135 K C -1.298 175.313 176.600 0.018 0.000 0.942 135 K CA -0.667 55.656 56.287 0.058 0.000 0.814 135 K CB 1.378 33.917 32.500 0.065 0.000 1.122 135 K HN 0.406 nan 8.250 nan 0.000 0.425 136 K N 2.704 123.170 120.400 0.111 0.000 2.541 136 K HA 0.728 5.048 4.320 0.000 0.000 0.250 136 K C -1.653 175.060 176.600 0.190 0.000 0.950 136 K CA -0.485 55.870 56.287 0.113 0.000 0.805 136 K CB 1.793 34.358 32.500 0.108 0.000 1.166 136 K HN 0.592 nan 8.250 nan 0.000 0.430 137 A N 2.851 125.752 122.820 0.136 0.000 2.306 137 A HA 0.701 5.021 4.320 0.000 0.000 0.314 137 A C 0.294 177.954 177.584 0.126 0.000 1.164 137 A CA -0.221 51.897 52.037 0.134 0.000 0.822 137 A CB 0.769 19.823 19.000 0.090 0.000 1.130 137 A HN 0.828 nan 8.150 nan 0.000 0.496 138 G N 0.469 109.350 108.800 0.135 0.000 2.569 138 G HA2 0.360 4.320 3.960 0.000 0.000 0.249 138 G HA3 0.360 4.320 3.960 0.000 0.000 0.249 138 G C 0.226 175.174 174.900 0.080 0.000 1.216 138 G CA 0.312 45.480 45.100 0.112 0.000 0.845 138 G HN 0.809 nan 8.290 nan 0.000 0.568 139 D N -1.252 119.186 120.400 0.063 0.000 2.349 139 D HA 0.156 4.796 4.640 0.000 0.000 0.224 139 D C 1.661 177.987 176.300 0.042 0.000 1.029 139 D CA 0.621 54.649 54.000 0.046 0.000 0.879 139 D CB -0.144 40.677 40.800 0.035 0.000 0.906 139 D HN 1.019 nan 8.370 nan 0.000 0.528 140 G N -0.433 108.397 108.800 0.051 0.000 2.159 140 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 140 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 140 G C 0.417 175.340 174.900 0.039 0.000 0.977 140 G CA 0.219 45.348 45.100 0.047 0.000 0.652 140 G HN 0.431 nan 8.290 nan 0.000 0.531 141 S N 0.301 116.022 115.700 0.035 0.000 2.559 141 S HA 0.338 4.808 4.470 0.000 0.000 0.282 141 S C 1.301 175.917 174.600 0.026 0.000 1.336 141 S CA 0.833 59.048 58.200 0.026 0.000 1.037 141 S CB 0.447 63.659 63.200 0.020 0.000 0.853 141 S HN 0.625 nan 8.310 nan 0.000 0.523 142 K N 0.939 121.351 120.400 0.020 0.000 3.020 142 K HA -0.242 4.078 4.320 0.000 0.000 0.266 142 K C -0.110 176.506 176.600 0.026 0.000 1.067 142 K CA 0.997 57.295 56.287 0.019 0.000 0.780 142 K CB -1.474 31.035 32.500 0.015 0.000 1.220 142 K HN 0.766 nan 8.250 nan 0.000 0.483 143 K N -1.347 119.070 120.400 0.029 0.000 3.281 143 K HA -0.203 4.117 4.320 0.000 0.000 0.295 143 K C -0.192 176.435 176.600 0.045 0.000 1.233 143 K CA 1.342 57.649 56.287 0.033 0.000 0.866 143 K CB -1.057 31.460 32.500 0.029 0.000 1.265 143 K HN 0.290 nan 8.250 nan 0.000 0.482 144 I N 1.493 122.094 120.570 0.051 0.000 2.339 144 I HA 0.208 4.378 4.170 0.000 0.000 0.290 144 I C 0.247 176.411 176.117 0.079 0.000 0.994 144 I CA -0.585 60.757 61.300 0.070 0.000 1.191 144 I CB 1.479 39.524 38.000 0.075 0.000 1.343 144 I HN -0.061 nan 8.210 nan 0.000 0.458 145 K N 4.045 124.498 120.400 0.089 0.000 2.227 145 K HA 0.629 4.949 4.320 0.000 0.000 0.280 145 K C 0.200 176.884 176.600 0.140 0.000 1.041 145 K CA -0.120 56.226 56.287 0.098 0.000 0.905 145 K CB 1.619 34.167 32.500 0.081 0.000 1.068 145 K HN 0.859 nan 8.250 nan 0.000 0.470 146 G N 0.675 109.566 108.800 0.152 0.000 2.571 146 G HA2 0.579 4.539 3.960 0.000 0.000 0.304 146 G HA3 0.579 4.539 3.960 0.000 0.000 0.304 146 G C -1.527 173.513 174.900 0.233 0.000 1.314 146 G CA -0.471 44.753 45.100 0.205 0.000 0.975 146 G HN 0.670 nan 8.290 nan 0.000 0.485 147 C N 2.172 121.664 119.300 0.320 0.000 2.880 147 C HA 0.839 5.299 4.460 0.000 0.000 0.320 147 C C -1.799 173.464 174.990 0.454 0.000 1.176 147 C CA -0.797 58.440 59.018 0.364 0.000 1.390 147 C CB 1.254 29.192 27.740 0.330 0.000 1.846 147 C HN 0.803 nan 8.230 nan 0.000 0.478 148 W N 5.199 126.627 121.300 0.213 0.000 2.538 148 W HA 0.552 5.212 4.660 0.000 0.000 0.322 148 W C -1.605 175.004 176.519 0.151 0.000 1.028 148 W CA -0.402 57.045 57.345 0.170 0.000 1.228 148 W CB 1.466 31.048 29.460 0.204 0.000 1.356 148 W HN 0.779 nan 8.180 nan 0.000 0.452 149 D N 3.249 123.742 120.400 0.155 0.000 2.308 149 D HA 0.334 4.974 4.640 0.000 0.000 0.242 149 D C -0.678 175.638 176.300 0.027 0.000 1.059 149 D CA -0.195 53.916 54.000 0.185 0.000 0.830 149 D CB 1.997 42.898 40.800 0.168 0.000 1.161 149 D HN -0.028 nan 8.370 nan 0.000 0.494 150 S N 1.563 117.392 115.700 0.215 0.000 2.437 150 S HA 0.526 4.996 4.470 0.000 0.000 0.305 150 S C -0.329 174.247 174.600 -0.040 0.000 1.109 150 S CA -0.623 57.631 58.200 0.091 0.000 1.099 150 S CB 0.453 63.871 63.200 0.364 0.000 1.004 150 S HN 0.335 nan 8.310 nan 0.000 0.475 151 I N 4.653 125.107 120.570 -0.193 0.000 2.464 151 I HA 0.269 4.439 4.170 0.000 0.000 0.277 151 I C -0.640 175.333 176.117 -0.240 0.000 1.040 151 I CA -0.455 60.778 61.300 -0.112 0.000 1.153 151 I CB 0.750 38.752 38.000 0.003 0.000 1.274 151 I HN 0.517 nan 8.210 nan 0.000 0.469 152 H N 5.825 124.883 119.070 -0.020 0.000 2.581 152 H HA 0.414 4.970 4.556 0.000 0.000 0.308 152 H C -0.628 174.642 175.328 -0.097 0.000 1.040 152 H CA -0.498 55.516 56.048 -0.057 0.000 1.231 152 H CB 2.082 31.782 29.762 -0.104 0.000 1.396 152 H HN 0.178 nan 8.280 nan 0.000 0.467 153 V N 4.735 124.663 119.914 0.023 0.000 2.370 153 V HA 0.187 4.307 4.120 0.000 0.000 0.283 153 V C 0.155 176.224 176.094 -0.041 0.000 1.023 153 V CA -0.694 61.577 62.300 -0.049 0.000 0.857 153 V CB 2.029 33.832 31.823 -0.034 0.000 0.985 153 V HN 0.418 nan 8.190 nan 0.000 0.443 154 V N 4.871 124.720 119.914 -0.107 0.000 2.604 154 V HA 0.593 4.713 4.120 0.000 0.000 0.305 154 V C -0.419 175.541 176.094 -0.224 0.000 1.043 154 V CA -0.330 61.902 62.300 -0.113 0.000 0.888 154 V CB 1.923 33.704 31.823 -0.070 0.000 0.995 154 V HN 1.028 nan 8.190 nan 0.000 0.429 155 E N 4.776 124.856 120.200 -0.198 0.000 2.158 155 E HA 0.622 4.973 4.350 0.000 0.000 0.271 155 E C -1.838 174.533 176.600 -0.381 0.000 0.911 155 E CA -0.564 55.664 56.400 -0.286 0.000 0.767 155 E CB 2.046 31.657 29.700 -0.148 0.000 1.120 155 E HN 0.540 nan 8.360 nan 0.000 0.405 156 V N 5.081 124.606 119.914 -0.648 0.000 2.409 156 V HA 0.225 4.345 4.120 0.000 0.000 0.291 156 V C -0.669 175.050 176.094 -0.625 0.000 1.020 156 V CA -0.714 61.072 62.300 -0.857 0.000 0.848 156 V CB 1.542 32.448 31.823 -1.529 0.000 0.990 156 V HN 0.716 nan 8.190 nan 0.000 0.430 157 Q N 3.949 123.504 119.800 -0.408 0.000 2.400 157 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 157 Q C -0.340 175.564 176.000 -0.161 0.000 1.008 157 Q CA -0.323 55.360 55.803 -0.201 0.000 0.841 157 Q CB 1.982 30.666 28.738 -0.090 0.000 1.220 157 Q HN 0.701 nan 8.270 nan 0.000 0.474 164 T N -2.261 112.309 114.554 0.028 0.000 2.865 164 T HA 0.912 5.262 4.350 0.000 0.000 0.294 164 T C -0.504 174.228 174.700 0.054 0.000 1.119 164 T CA -0.052 62.077 62.100 0.049 0.000 1.007 164 T CB 1.818 70.717 68.868 0.052 0.000 1.225 164 T HN 1.885 nan 8.240 nan 0.000 0.515 165 A N 0.636 123.502 122.820 0.076 0.000 2.556 165 A HA 0.731 5.051 4.320 0.000 0.000 0.294 165 A C -1.461 176.082 177.584 -0.067 0.000 1.091 165 A CA -0.829 51.182 52.037 -0.043 0.000 0.704 165 A CB 1.208 20.126 19.000 -0.137 0.000 1.300 165 A HN 1.154 nan 8.150 nan 0.000 0.406 166 H N -0.001 118.912 119.070 -0.261 0.000 2.467 166 H HA 0.647 5.203 4.556 0.000 0.000 0.326 166 H C -1.767 173.341 175.328 -0.367 0.000 1.094 166 H CA 0.051 55.993 56.048 -0.176 0.000 1.253 166 H CB 0.478 30.173 29.762 -0.112 0.000 1.439 166 H HN 0.491 nan 8.280 nan 0.000 0.479 167 Y N 3.269 123.273 120.300 -0.492 0.000 2.352 167 Y HA 0.307 4.857 4.550 0.000 0.000 0.339 167 Y C 0.046 175.695 175.900 -0.418 0.000 0.992 167 Y CA -0.858 57.029 58.100 -0.355 0.000 1.100 167 Y CB 1.525 39.855 38.460 -0.218 0.000 1.192 167 Y HN 0.498 nan 8.280 nan 0.000 0.458 168 K N 3.694 124.026 120.400 -0.114 0.000 2.413 168 K HA 0.614 4.934 4.320 0.000 0.000 0.257 168 K C -2.060 174.527 176.600 -0.022 0.000 0.946 168 K CA -0.864 55.387 56.287 -0.061 0.000 0.823 168 K CB 1.146 33.642 32.500 -0.006 0.000 1.109 168 K HN 0.635 nan 8.250 nan 0.000 0.427 169 L N 3.411 124.632 121.223 -0.002 0.000 2.349 169 L HA 0.496 4.836 4.340 0.000 0.000 0.278 169 L C -1.327 175.566 176.870 0.039 0.000 0.996 169 L CA 0.176 55.026 54.840 0.016 0.000 0.825 169 L CB 2.069 44.137 42.059 0.015 0.000 1.243 169 L HN 0.575 nan 8.230 nan 0.000 0.412 170 T N 3.401 117.984 114.554 0.048 0.000 2.809 170 T HA 0.564 4.914 4.350 0.000 0.000 0.296 170 T C -0.556 174.179 174.700 0.058 0.000 1.015 170 T CA -0.411 61.720 62.100 0.053 0.000 0.954 170 T CB 0.894 69.795 68.868 0.054 0.000 0.950 170 T HN 0.623 nan 8.240 nan 0.000 0.450 171 S N 2.549 118.283 115.700 0.057 0.000 2.478 171 S HA 0.635 5.105 4.470 0.000 0.000 0.312 171 S C -0.075 174.485 174.600 -0.066 0.000 1.094 171 S CA -0.777 57.425 58.200 0.004 0.000 1.081 171 S CB 1.518 64.821 63.200 0.171 0.000 1.007 171 S HN 0.622 nan 8.310 nan 0.000 0.475 172 T N 2.569 117.042 114.554 -0.137 0.000 2.797 172 T HA 0.550 4.900 4.350 0.000 0.000 0.279 172 T C -0.549 174.024 174.700 -0.211 0.000 0.991 172 T CA -0.472 61.552 62.100 -0.127 0.000 0.979 172 T CB 1.195 70.021 68.868 -0.069 0.000 0.943 172 T HN 0.340 nan 8.240 nan 0.000 0.444 173 V N 4.817 124.584 119.914 -0.244 0.000 2.495 173 V HA 0.505 4.625 4.120 0.000 0.000 0.298 173 V C -0.212 175.621 176.094 -0.436 0.000 1.031 173 V CA -0.804 61.260 62.300 -0.394 0.000 0.871 173 V CB 1.644 33.145 31.823 -0.537 0.000 0.988 173 V HN 0.853 nan 8.190 nan 0.000 0.432 174 M N 5.644 124.975 119.600 -0.449 0.000 2.336 174 M HA 0.641 5.121 4.480 0.000 0.000 0.342 174 M C -1.189 174.680 176.300 -0.718 0.000 1.128 174 M CA -0.690 54.304 55.300 -0.510 0.000 1.016 174 M CB 1.941 34.445 32.600 -0.160 0.000 1.665 174 M HN 0.460 nan 8.290 nan 0.000 0.445 175 L N 3.489 124.150 121.223 -0.938 0.000 2.439 175 L HA 0.623 4.963 4.340 0.000 0.000 0.270 175 L C -2.374 174.092 176.870 -0.673 0.000 0.972 175 L CA 0.028 54.442 54.840 -0.711 0.000 0.836 175 L CB 1.406 42.967 42.059 -0.830 0.000 1.255 175 L HN 0.685 nan 8.230 nan 0.000 0.404 176 W N 6.401 127.731 121.300 0.050 0.000 2.600 176 W HA 0.752 5.412 4.660 0.000 0.000 0.325 176 W C -1.253 175.341 176.519 0.124 0.000 1.034 176 W CA -0.554 56.852 57.345 0.102 0.000 1.226 176 W CB 1.493 30.996 29.460 0.071 0.000 1.379 176 W HN 0.263 nan 8.180 nan 0.000 0.466 177 L N 4.726 126.154 121.223 0.343 0.000 2.385 177 L HA 0.581 4.921 4.340 0.000 0.000 0.273 177 L C -0.434 176.573 176.870 0.228 0.000 0.990 177 L CA -0.999 54.004 54.840 0.272 0.000 0.821 177 L CB 1.756 43.988 42.059 0.289 0.000 1.279 177 L HN 0.408 nan 8.230 nan 0.000 0.412 178 Q N 1.698 121.605 119.800 0.179 0.000 2.340 178 Q HA 0.672 5.012 4.340 0.000 0.000 0.276 178 Q C -1.327 174.735 176.000 0.104 0.000 1.048 178 Q CA -0.689 55.195 55.803 0.136 0.000 0.832 178 Q CB 3.058 31.869 28.738 0.122 0.000 1.373 178 Q HN 0.496 nan 8.270 nan 0.000 0.409 179 T N 0.836 115.442 114.554 0.086 0.000 2.889 179 T HA 0.465 4.815 4.350 0.000 0.000 0.315 179 T C -1.260 173.472 174.700 0.053 0.000 1.291 179 T CA -0.407 61.733 62.100 0.067 0.000 1.028 179 T CB 1.132 70.040 68.868 0.066 0.000 1.235 179 T HN 0.583 nan 8.240 nan 0.000 0.491 180 N N 2.381 121.106 118.700 0.042 0.000 2.541 180 N HA 0.271 5.011 4.740 0.000 0.000 0.297 180 N C -0.624 174.903 175.510 0.029 0.000 1.503 180 N CA -0.321 52.749 53.050 0.034 0.000 0.919 180 N CB 0.647 39.151 38.487 0.029 0.000 1.305 180 N HN 0.506 nan 8.380 nan 0.000 0.501 181 K N -0.180 120.239 120.400 0.031 0.000 2.319 181 K HA 0.058 4.378 4.320 0.000 0.000 0.265 181 K C 1.327 177.941 176.600 0.023 0.000 1.000 181 K CA 0.128 56.430 56.287 0.026 0.000 0.943 181 K CB 0.612 33.128 32.500 0.027 0.000 0.950 181 K HN 0.170 nan 8.250 nan 0.000 0.485 182 T N -1.043 113.523 114.554 0.019 0.000 3.139 182 T HA -0.074 4.276 4.350 0.000 0.000 0.267 182 T C 1.694 176.404 174.700 0.017 0.000 1.164 182 T CA 0.558 62.668 62.100 0.017 0.000 1.075 182 T CB -0.500 68.377 68.868 0.014 0.000 0.904 182 T HN 0.687 nan 8.240 nan 0.000 0.540 183 G N 1.433 110.245 108.800 0.020 0.000 2.900 183 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 183 G HA3 -0.131 3.829 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 2.291 47.403 45.100 0.020 0.000 0.800 183 G HN 1.125 nan 8.290 nan 0.000 0.680 184 S N -3.605 112.107 115.700 0.021 0.000 1.226 184 S HA -0.049 4.421 4.470 0.000 0.000 0.253 184 S C 2.032 176.648 174.600 0.026 0.000 0.581 184 S CA 1.606 59.822 58.200 0.026 0.000 0.983 184 S CB -1.632 61.586 63.200 0.029 0.000 0.923 184 S HN 2.582 nan 8.310 nan 0.000 0.488 185 G N 1.670 110.484 108.800 0.023 0.000 2.582 185 G HA2 -0.311 3.649 3.960 0.000 0.000 0.300 185 G HA3 -0.311 3.649 3.960 0.000 0.000 0.300 185 G C -0.024 174.892 174.900 0.027 0.000 1.300 185 G CA 0.666 45.780 45.100 0.022 0.000 0.959 185 G HN 1.671 nan 8.290 nan 0.000 0.548 186 T N 1.148 115.719 114.554 0.027 0.000 2.834 186 T HA 0.460 4.810 4.350 0.000 0.000 0.298 186 T C 0.402 175.125 174.700 0.039 0.000 0.966 186 T CA 0.881 63.001 62.100 0.032 0.000 1.141 186 T CB 0.748 69.633 68.868 0.029 0.000 0.905 186 T HN 0.609 nan 8.240 nan 0.000 0.535 187 M N 4.458 124.088 119.600 0.050 0.000 2.197 187 M HA 0.406 4.886 4.480 0.000 0.000 0.301 187 M C -1.302 175.044 176.300 0.078 0.000 0.987 187 M CA -0.698 54.638 55.300 0.059 0.000 0.921 187 M CB 1.141 33.779 32.600 0.064 0.000 1.569 187 M HN 0.396 nan 8.290 nan 0.000 0.431 188 N N 5.013 123.760 118.700 0.078 0.000 2.399 188 N HA 0.491 5.231 4.740 0.000 0.000 0.284 188 N C -2.341 173.230 175.510 0.101 0.000 1.025 188 N CA -0.405 52.709 53.050 0.106 0.000 0.885 188 N CB 2.031 40.581 38.487 0.104 0.000 1.339 188 N HN 0.713 nan 8.380 nan 0.000 0.487 189 L N 3.237 124.542 121.223 0.137 0.000 2.377 189 L HA 0.828 5.168 4.340 0.000 0.000 0.270 189 L C -0.246 176.720 176.870 0.161 0.000 0.991 189 L CA -0.199 54.695 54.840 0.090 0.000 0.851 189 L CB 1.051 43.184 42.059 0.122 0.000 1.218 189 L HN 0.656 nan 8.230 nan 0.000 0.420 190 G N 1.617 110.452 108.800 0.057 0.000 2.649 190 G HA2 0.777 4.738 3.960 0.000 0.000 0.290 190 G HA3 0.777 4.738 3.960 0.000 0.000 0.290 190 G C -0.654 174.086 174.900 -0.266 0.000 1.426 190 G CA -0.013 45.101 45.100 0.022 0.000 0.794 190 G HN 1.158 nan 8.290 nan 0.000 0.483 191 G N -1.050 107.266 108.800 -0.806 0.000 2.260 191 G HA2 0.613 4.573 3.960 0.000 0.000 0.250 191 G HA3 0.613 4.573 3.960 0.000 0.000 0.250 191 G C -0.326 174.200 174.900 -0.623 0.000 1.340 191 G CA 0.708 45.437 45.100 -0.618 0.000 1.056 191 G HN 2.432 nan 8.290 nan 0.000 0.471 192 S N -1.364 114.148 115.700 -0.313 0.000 2.588 192 S HA 0.809 5.279 4.470 0.000 0.000 0.269 192 S C -1.232 173.278 174.600 -0.151 0.000 1.157 192 S CA -0.840 57.207 58.200 -0.254 0.000 0.824 192 S CB 1.902 64.981 63.200 -0.201 0.000 1.126 192 S HN 1.168 nan 8.310 nan 0.000 0.464 193 L N 1.056 122.191 121.223 -0.145 0.000 2.381 193 L HA 0.732 5.072 4.340 0.000 0.000 0.268 193 L C -0.629 176.189 176.870 -0.086 0.000 0.997 193 L CA -0.579 54.203 54.840 -0.096 0.000 0.818 193 L CB 2.588 44.598 42.059 -0.081 0.000 1.310 193 L HN 0.816 nan 8.230 nan 0.000 0.416 194 T N 2.428 116.951 114.554 -0.052 0.000 2.841 194 T HA 0.661 5.012 4.350 0.000 0.000 0.283 194 T C -0.596 174.096 174.700 -0.012 0.000 1.000 194 T CA -0.789 61.292 62.100 -0.033 0.000 0.977 194 T CB 1.733 70.590 68.868 -0.017 0.000 0.979 194 T HN 0.377 nan 8.240 nan 0.000 0.446 195 R N 1.699 122.200 120.500 0.002 0.000 2.836 195 R HA 0.591 4.931 4.340 0.000 0.000 0.269 195 R C -1.076 175.243 176.300 0.031 0.000 1.010 195 R CA -0.899 55.212 56.100 0.018 0.000 0.930 195 R CB 2.315 32.630 30.300 0.024 0.000 1.218 195 R HN 0.645 nan 8.270 nan 0.000 0.473 196 Q N 1.211 121.030 119.800 0.031 0.000 2.359 196 Q HA 0.625 4.965 4.340 0.000 0.000 0.274 196 Q C -1.474 174.545 176.000 0.031 0.000 1.074 196 Q CA -0.485 55.339 55.803 0.035 0.000 0.810 196 Q CB 2.606 31.364 28.738 0.034 0.000 1.342 196 Q HN 0.552 nan 8.270 nan 0.000 0.427 197 M N 1.739 121.355 119.600 0.027 0.000 2.501 197 M HA 0.477 4.957 4.480 0.000 0.000 0.293 197 M C -1.522 174.781 176.300 0.005 0.000 1.192 197 M CA -0.290 55.020 55.300 0.017 0.000 0.886 197 M CB 2.832 35.439 32.600 0.011 0.000 1.710 197 M HN 0.574 nan 8.290 nan 0.000 0.457 198 E N 1.475 121.676 120.200 0.002 0.000 2.343 198 E HA 0.726 5.076 4.350 0.000 0.000 0.270 198 E C -1.624 174.943 176.600 -0.055 0.000 0.895 198 E CA -0.967 55.407 56.400 -0.043 0.000 0.767 198 E CB 2.981 32.719 29.700 0.063 0.000 1.248 198 E HN 0.404 nan 8.360 nan 0.000 0.440 199 K N 1.242 121.531 120.400 -0.185 0.000 2.610 199 K HA 0.169 4.489 4.320 0.000 0.000 0.267 199 K C -2.119 174.457 176.600 -0.039 0.000 0.943 199 K CA -0.475 55.779 56.287 -0.055 0.000 0.862 199 K CB 1.211 33.692 32.500 -0.030 0.000 1.376 199 K HN 0.330 nan 8.250 nan 0.000 0.412 200 D N 2.665 123.136 120.400 0.117 0.000 2.177 200 D HA 0.284 4.924 4.640 0.000 0.000 0.247 200 D C -0.771 175.618 176.300 0.149 0.000 1.063 200 D CA -0.136 53.975 54.000 0.185 0.000 0.867 200 D CB 1.971 42.883 40.800 0.187 0.000 1.168 200 D HN 0.473 nan 8.370 nan 0.000 0.445 201 E N 0.112 120.439 120.200 0.211 0.000 2.383 201 E HA 0.272 4.622 4.350 0.000 0.000 0.275 201 E C -1.064 175.619 176.600 0.137 0.000 0.918 201 E CA -0.644 55.838 56.400 0.136 0.000 0.764 201 E CB 1.730 31.463 29.700 0.055 0.000 1.252 201 E HN 0.139 nan 8.360 nan 0.000 0.449 202 T N 1.131 115.725 114.554 0.068 0.000 2.918 202 T HA 0.261 4.611 4.350 0.000 0.000 0.302 202 T C -0.438 174.280 174.700 0.029 0.000 1.045 202 T CA -0.360 61.766 62.100 0.044 0.000 1.114 202 T CB 0.640 69.520 68.868 0.019 0.000 0.965 202 T HN 0.169 nan 8.240 nan 0.000 0.540 203 V N 3.426 123.339 119.914 -0.002 0.000 2.417 203 V HA 0.749 4.869 4.120 0.000 0.000 0.291 203 V C 0.103 176.162 176.094 -0.059 0.000 1.024 203 V CA -0.548 61.708 62.300 -0.073 0.000 0.861 203 V CB 1.183 32.900 31.823 -0.177 0.000 0.985 203 V HN 1.165 nan 8.190 nan 0.000 0.436 204 S N 1.777 117.442 115.700 -0.057 0.000 2.661 204 S HA 0.377 4.847 4.470 0.000 0.000 0.268 204 S C 0.126 174.708 174.600 -0.029 0.000 1.162 204 S CA -0.653 57.527 58.200 -0.034 0.000 0.817 204 S CB 1.556 64.744 63.200 -0.020 0.000 1.141 204 S HN 0.404 nan 8.310 nan 0.000 0.477 205 D N 2.014 122.403 120.400 -0.018 0.000 2.106 205 D HA -0.109 4.531 4.640 0.000 0.000 0.191 205 D C 2.200 178.492 176.300 -0.014 0.000 0.997 205 D CA 2.457 56.449 54.000 -0.013 0.000 0.834 205 D CB -0.654 40.141 40.800 -0.008 0.000 0.956 205 D HN 0.676 nan 8.370 nan 0.000 0.448 206 S N -1.360 114.332 115.700 -0.014 0.000 2.461 206 S HA 0.020 4.490 4.470 0.000 0.000 0.228 206 S C 1.280 175.869 174.600 -0.019 0.000 1.005 206 S CA 0.254 58.446 58.200 -0.014 0.000 0.942 206 S CB 0.286 63.478 63.200 -0.012 0.000 0.776 206 S HN 0.019 nan 8.310 nan 0.000 0.514 207 S N 3.356 119.042 115.700 -0.023 0.000 2.112 207 S HA 0.430 4.900 4.470 0.000 0.000 0.151 207 S C -2.802 171.775 174.600 -0.038 0.000 1.723 207 S CA -1.561 56.622 58.200 -0.029 0.000 1.263 207 S CB 0.679 63.863 63.200 -0.027 0.000 1.194 207 S HN 0.297 nan 8.310 nan 0.000 0.419 208 P HA 0.209 nan 4.420 nan 0.000 0.274 208 P C 0.771 178.087 177.300 0.027 0.000 1.256 208 P CA -0.301 62.780 63.100 -0.031 0.000 0.795 208 P CB 0.541 32.245 31.700 0.007 0.000 1.038 209 H N 0.385 119.544 119.070 0.148 0.000 2.357 209 H HA -0.122 4.435 4.556 0.000 0.000 0.296 209 H C 1.839 177.266 175.328 0.164 0.000 1.108 209 H CA 1.627 57.826 56.048 0.251 0.000 1.273 209 H CB -0.359 29.626 29.762 0.371 0.000 1.367 209 H HN 0.268 nan 8.280 nan 0.000 0.498 210 I N 0.365 121.071 120.570 0.227 0.000 2.315 210 I HA -0.162 4.008 4.170 0.000 0.000 0.248 210 I C 2.720 178.855 176.117 0.030 0.000 1.117 210 I CA 0.980 62.361 61.300 0.135 0.000 1.404 210 I CB -1.278 36.768 38.000 0.076 0.000 1.071 210 I HN 0.114 nan 8.210 nan 0.000 0.419 211 A N 1.378 124.199 122.820 0.002 0.000 1.877 211 A HA -0.201 4.119 4.320 0.000 0.000 0.216 211 A C 2.108 179.645 177.584 -0.079 0.000 1.186 211 A CA 1.709 53.717 52.037 -0.048 0.000 0.620 211 A CB -0.640 18.336 19.000 -0.039 0.000 0.822 211 A HN 0.396 nan 8.150 nan 0.000 0.443 212 N N 0.345 118.986 118.700 -0.099 0.000 2.069 212 N HA -0.124 4.616 4.740 0.000 0.000 0.191 212 N C 1.664 176.969 175.510 -0.343 0.000 1.031 212 N CA 1.756 54.638 53.050 -0.280 0.000 0.852 212 N CB -0.534 37.677 38.487 -0.460 0.000 1.018 212 N HN 0.573 nan 8.380 nan 0.000 0.423 213 I N 0.680 121.129 120.570 -0.201 0.000 2.226 213 I HA -0.157 4.013 4.170 0.000 0.000 0.245 213 I C 2.457 178.574 176.117 -0.001 0.000 1.100 213 I CA 1.159 62.411 61.300 -0.081 0.000 1.374 213 I CB -0.733 37.339 38.000 0.121 0.000 1.057 213 I HN 0.137 nan 8.210 nan 0.000 0.413 214 G N 1.023 109.825 108.800 0.004 0.000 2.514 214 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 214 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 214 G C 1.798 176.654 174.900 -0.074 0.000 1.198 214 G CA 0.669 45.718 45.100 -0.085 0.000 0.780 214 G HN 0.295 nan 8.290 nan 0.000 0.565 215 R N -0.310 120.144 120.500 -0.075 0.000 2.096 215 R HA 0.067 4.407 4.340 0.000 0.000 0.235 215 R C 2.692 178.956 176.300 -0.059 0.000 1.127 215 R CA 0.862 56.932 56.100 -0.049 0.000 0.968 215 R CB -0.506 29.758 30.300 -0.061 0.000 0.861 215 R HN 0.324 nan 8.270 nan 0.000 0.440 216 L N 0.181 121.341 121.223 -0.104 0.000 2.017 216 L HA -0.208 4.132 4.340 0.000 0.000 0.208 216 L C 2.364 179.176 176.870 -0.098 0.000 1.073 216 L CA 1.197 55.975 54.840 -0.103 0.000 0.745 216 L CB -0.302 41.671 42.059 -0.143 0.000 0.894 216 L HN 0.042 nan 8.230 nan 0.000 0.432 217 V N -0.338 119.490 119.914 -0.144 0.000 2.295 217 V HA -0.316 3.804 4.120 0.000 0.000 0.246 217 V C 2.404 178.383 176.094 -0.192 0.000 1.049 217 V CA 2.054 64.167 62.300 -0.312 0.000 1.024 217 V CB -0.489 31.087 31.823 -0.412 0.000 0.648 217 V HN 0.522 nan 8.190 nan 0.000 0.447 218 E N 0.219 120.386 120.200 -0.055 0.000 2.023 218 E HA -0.294 4.056 4.350 0.000 0.000 0.196 218 E C 1.916 178.532 176.600 0.026 0.000 1.003 218 E CA 1.904 58.355 56.400 0.084 0.000 0.809 218 E CB -0.149 29.671 29.700 0.199 0.000 0.755 218 E HN 0.602 nan 8.360 nan 0.000 0.449 219 D N 0.206 120.617 120.400 0.018 0.000 2.116 219 D HA -0.217 4.423 4.640 0.000 0.000 0.193 219 D C 1.926 178.244 176.300 0.029 0.000 0.998 219 D CA 1.495 55.508 54.000 0.021 0.000 0.836 219 D CB -0.386 40.418 40.800 0.008 0.000 0.951 219 D HN 0.233 nan 8.370 nan 0.000 0.449 220 M N 0.773 120.387 119.600 0.025 0.000 2.108 220 M HA -0.155 4.325 4.480 0.000 0.000 0.261 220 M C 1.862 178.238 176.300 0.127 0.000 1.066 220 M CA 1.680 57.022 55.300 0.070 0.000 1.107 220 M CB -0.160 32.491 32.600 0.085 0.000 1.356 220 M HN -0.031 nan 8.290 nan 0.000 0.406 221 E N -0.803 119.481 120.200 0.140 0.000 2.107 221 E HA -0.176 4.174 4.350 0.000 0.000 0.191 221 E C 1.641 178.328 176.600 0.145 0.000 0.982 221 E CA 1.078 57.623 56.400 0.243 0.000 0.809 221 E CB -0.001 29.882 29.700 0.304 0.000 0.756 221 E HN 0.543 nan 8.360 nan 0.000 0.459 222 N N 1.044 119.766 118.700 0.037 0.000 2.069 222 N HA -0.197 4.543 4.740 0.000 0.000 0.191 222 N C 1.571 177.123 175.510 0.069 0.000 1.031 222 N CA 1.179 54.245 53.050 0.026 0.000 0.852 222 N CB -0.250 38.249 38.487 0.020 0.000 1.018 222 N HN 0.092 nan 8.380 nan 0.000 0.423 223 K N 0.748 121.189 120.400 0.067 0.000 2.009 223 K HA -0.027 4.293 4.320 0.000 0.000 0.210 223 K C 1.943 178.586 176.600 0.071 0.000 1.049 223 K CA 1.143 57.468 56.287 0.063 0.000 0.929 223 K CB -0.214 32.318 32.500 0.053 0.000 0.714 223 K HN 0.100 nan 8.250 nan 0.000 0.440 224 I N 0.651 121.274 120.570 0.089 0.000 2.286 224 I HA -0.281 3.889 4.170 0.000 0.000 0.248 224 I C 2.715 178.880 176.117 0.080 0.000 1.115 224 I CA 1.053 62.394 61.300 0.067 0.000 1.392 224 I CB -0.336 37.702 38.000 0.063 0.000 1.065 224 I HN 0.284 nan 8.210 nan 0.000 0.418 225 R N 0.617 121.223 120.500 0.177 0.000 2.083 225 R HA -0.229 4.111 4.340 0.000 0.000 0.237 225 R C 2.462 178.844 176.300 0.136 0.000 1.137 225 R CA 2.160 58.405 56.100 0.243 0.000 0.951 225 R CB -0.332 30.125 30.300 0.262 0.000 0.851 225 R HN 0.250 nan 8.270 nan 0.000 0.434 226 S N -0.751 115.010 115.700 0.101 0.000 2.383 226 S HA -0.096 4.374 4.470 0.000 0.000 0.227 226 S C 1.710 176.351 174.600 0.068 0.000 1.026 226 S CA 1.813 60.062 58.200 0.082 0.000 0.981 226 S CB -0.198 63.041 63.200 0.065 0.000 0.818 226 S HN 0.516 nan 8.310 nan 0.000 0.472 227 T N 2.714 117.298 114.554 0.050 0.000 2.821 227 T HA 0.089 4.439 4.350 0.000 0.000 0.267 227 T C 1.721 176.435 174.700 0.023 0.000 1.046 227 T CA 1.240 63.359 62.100 0.032 0.000 1.139 227 T CB -0.348 68.532 68.868 0.019 0.000 0.871 227 T HN 0.311 nan 8.240 nan 0.000 0.454 228 L N 1.468 122.686 121.223 -0.009 0.000 2.012 228 L HA -0.151 4.189 4.340 0.000 0.000 0.210 228 L C 2.700 179.540 176.870 -0.050 0.000 1.073 228 L CA 1.325 56.118 54.840 -0.079 0.000 0.748 228 L CB -0.698 41.201 42.059 -0.266 0.000 0.891 228 L HN 0.394 nan 8.230 nan 0.000 0.431 229 N N 0.161 118.899 118.700 0.063 0.000 2.069 229 N HA -0.245 4.495 4.740 0.000 0.000 0.191 229 N C 1.732 177.350 175.510 0.181 0.000 1.031 229 N CA 1.707 54.892 53.050 0.226 0.000 0.852 229 N CB 0.076 38.698 38.487 0.224 0.000 1.018 229 N HN 0.446 nan 8.380 nan 0.000 0.423 230 E N -0.003 120.259 120.200 0.104 0.000 2.072 230 E HA -0.126 4.224 4.350 0.000 0.000 0.191 230 E C 2.060 178.686 176.600 0.043 0.000 0.985 230 E CA 0.778 57.225 56.400 0.078 0.000 0.801 230 E CB 0.127 29.860 29.700 0.054 0.000 0.750 230 E HN 0.407 nan 8.360 nan 0.000 0.452 231 I N -0.046 120.537 120.570 0.021 0.000 2.277 231 I HA -0.184 3.986 4.170 0.000 0.000 0.243 231 I C 2.020 178.076 176.117 -0.101 0.000 1.094 231 I CA 1.385 62.670 61.300 -0.025 0.000 1.393 231 I CB -0.970 37.020 38.000 -0.017 0.000 1.078 231 I HN 0.118 nan 8.210 nan 0.000 0.417 232 Y N 0.389 120.451 120.300 -0.396 0.000 2.184 232 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 232 Y C 2.333 177.896 175.900 -0.563 0.000 1.129 232 Y CA 1.663 59.367 58.100 -0.660 0.000 1.144 232 Y CB -0.641 37.059 38.460 -1.267 0.000 0.995 232 Y HN 0.022 nan 8.280 nan 0.000 0.513 233 F N -2.419 117.631 119.950 0.166 0.000 2.731 233 F HA 0.286 4.814 4.527 0.000 0.000 0.298 233 F C 2.056 177.890 175.800 0.058 0.000 1.106 233 F CA 0.336 58.395 58.000 0.098 0.000 1.329 233 F CB -0.118 38.936 39.000 0.089 0.000 1.100 233 F HN -0.050 nan 8.300 nan 0.000 0.592 234 G N 0.125 109.016 108.800 0.151 0.000 2.760 234 G HA2 -0.042 3.918 3.960 0.000 0.000 0.214 234 G HA3 -0.042 3.918 3.960 0.000 0.000 0.214 234 G C 1.390 176.314 174.900 0.041 0.000 1.212 234 G CA 0.135 45.290 45.100 0.093 0.000 0.858 234 G HN -0.025 nan 8.290 nan 0.000 0.611 235 K N 0.650 121.054 120.400 0.006 0.000 2.002 235 K HA -0.086 4.234 4.320 0.000 0.000 0.209 235 K C 2.818 179.395 176.600 -0.040 0.000 1.048 235 K CA 2.297 58.571 56.287 -0.021 0.000 0.930 235 K CB -0.853 31.624 32.500 -0.039 0.000 0.714 235 K HN 0.397 nan 8.250 nan 0.000 0.438 236 T N -1.409 113.098 114.554 -0.077 0.000 2.788 236 T HA -0.129 4.221 4.350 0.000 0.000 0.268 236 T C 1.941 176.620 174.700 -0.034 0.000 1.044 236 T CA 1.455 63.502 62.100 -0.088 0.000 1.139 236 T CB -0.249 68.519 68.868 -0.166 0.000 0.867 236 T HN 0.079 nan 8.240 nan 0.000 0.454 237 K N 1.574 121.977 120.400 0.004 0.000 2.057 237 K HA -0.099 4.221 4.320 0.000 0.000 0.207 237 K C 1.907 178.521 176.600 0.023 0.000 1.049 237 K CA 1.736 58.044 56.287 0.036 0.000 0.931 237 K CB -0.769 31.780 32.500 0.081 0.000 0.714 237 K HN 0.318 nan 8.250 nan 0.000 0.440 238 D N 0.189 120.600 120.400 0.018 0.000 2.149 238 D HA -0.147 4.493 4.640 0.000 0.000 0.198 238 D C 1.902 178.204 176.300 0.002 0.000 0.990 238 D CA 1.265 55.273 54.000 0.012 0.000 0.839 238 D CB -0.124 40.682 40.800 0.010 0.000 0.948 238 D HN 0.292 nan 8.370 nan 0.000 0.460 239 I N 0.240 120.805 120.570 -0.008 0.000 2.179 239 I HA -0.228 3.942 4.170 0.000 0.000 0.242 239 I C 2.429 178.542 176.117 -0.008 0.000 1.088 239 I CA 0.566 61.858 61.300 -0.013 0.000 1.357 239 I CB -0.220 37.764 38.000 -0.028 0.000 1.051 239 I HN -0.109 nan 8.210 nan 0.000 0.409 240 V N 1.366 121.277 119.914 -0.005 0.000 2.287 240 V HA -0.310 3.810 4.120 0.000 0.000 0.248 240 V C 2.111 178.209 176.094 0.006 0.000 1.053 240 V CA 2.133 64.434 62.300 0.002 0.000 1.027 240 V CB -0.882 30.946 31.823 0.009 0.000 0.646 240 V HN 0.464 nan 8.190 nan 0.000 0.447 241 N N 0.773 119.479 118.700 0.010 0.000 2.348 241 N HA -0.107 4.633 4.740 0.000 0.000 0.185 241 N C 1.600 177.115 175.510 0.008 0.000 1.019 241 N CA 1.483 54.540 53.050 0.012 0.000 0.880 241 N CB -0.443 38.053 38.487 0.015 0.000 0.965 241 N HN 0.563 nan 8.380 nan 0.000 0.437 242 G N -0.589 108.214 108.800 0.004 0.000 3.088 242 G HA2 0.123 4.083 3.960 0.000 0.000 0.217 242 G HA3 0.123 4.083 3.960 0.000 0.000 0.217 242 G C 1.462 176.363 174.900 0.001 0.000 1.159 242 G CA -0.286 44.815 45.100 0.002 0.000 0.760 242 G HN 0.154 nan 8.290 nan 0.000 0.550 243 L N -0.286 120.937 121.223 0.001 0.000 1.994 243 L HA 0.063 4.403 4.340 0.000 0.000 0.208 243 L C 1.930 178.801 176.870 0.001 0.000 1.071 243 L CA 1.217 56.056 54.840 -0.000 0.000 0.745 243 L CB -0.181 41.878 42.059 -0.000 0.000 0.892 243 L HN 0.164 nan 8.230 nan 0.000 0.431 244 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 0.005 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