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 1rqp_1_C DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.305 176.300 0.008 0.000 0.893 8 R CA 0.000 56.106 56.100 0.010 0.000 0.921 8 R CB 0.000 30.310 30.300 0.016 0.000 0.687 9 P HA 0.205 nan 4.420 nan 0.000 0.268 9 P C -0.365 176.924 177.300 -0.019 0.000 1.205 9 P CA 0.024 63.110 63.100 -0.023 0.000 0.771 9 P CB 0.904 32.582 31.700 -0.037 0.000 0.858 10 I N 2.710 123.258 120.570 -0.036 0.000 2.509 10 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 10 I C -0.006 176.026 176.117 -0.141 0.000 1.020 10 I CA -0.850 60.428 61.300 -0.037 0.000 1.088 10 I CB 1.760 39.791 38.000 0.053 0.000 1.267 10 I HN 0.140 nan 8.210 nan 0.000 0.430 11 I N 5.146 125.630 120.570 -0.144 0.000 2.389 11 I HA 0.506 4.675 4.170 -0.000 0.000 0.288 11 I C 0.061 176.089 176.117 -0.149 0.000 0.999 11 I CA -0.519 60.657 61.300 -0.206 0.000 1.129 11 I CB 1.818 39.694 38.000 -0.206 0.000 1.288 11 I HN 0.575 nan 8.210 nan 0.000 0.444 12 A N 6.825 129.483 122.820 -0.271 0.000 2.274 12 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 12 A C -1.076 176.591 177.584 0.138 0.000 1.226 12 A CA -0.188 51.785 52.037 -0.107 0.000 0.853 12 A CB 0.481 19.243 19.000 -0.396 0.000 1.146 12 A HN 0.523 nan 8.150 nan 0.000 0.518 13 F N 4.332 124.299 119.950 0.028 0.000 2.460 13 F HA 0.594 5.121 4.527 -0.000 0.000 0.341 13 F C -0.673 175.138 175.800 0.018 0.000 1.130 13 F CA -1.750 56.298 58.000 0.080 0.000 0.962 13 F CB 1.801 40.889 39.000 0.146 0.000 1.171 13 F HN 0.480 nan 8.300 nan 0.000 0.436 14 M N 6.637 126.296 119.600 0.097 0.000 2.190 14 M HA 0.476 4.956 4.480 -0.000 0.000 0.312 14 M C -1.208 175.038 176.300 -0.091 0.000 0.990 14 M CA 0.013 55.222 55.300 -0.151 0.000 0.927 14 M CB 1.188 33.816 32.600 0.047 0.000 1.571 14 M HN 0.741 nan 8.290 nan 0.000 0.427 15 S N 2.774 118.351 115.700 -0.205 0.000 2.697 15 S HA 0.632 5.102 4.470 -0.000 0.000 0.289 15 S C -0.388 174.241 174.600 0.048 0.000 1.149 15 S CA -0.572 57.644 58.200 0.027 0.000 0.850 15 S CB 1.734 64.961 63.200 0.045 0.000 1.151 15 S HN 0.664 nan 8.310 nan 0.000 0.491 16 D N 0.108 120.548 120.400 0.067 0.000 2.491 16 D HA 0.187 4.827 4.640 -0.000 0.000 0.228 16 D C 0.933 177.220 176.300 -0.021 0.000 1.183 16 D CA -0.284 53.712 54.000 -0.006 0.000 0.827 16 D CB -0.501 40.253 40.800 -0.076 0.000 0.989 16 D HN 0.479 nan 8.370 nan 0.000 0.494 17 L N -0.215 121.022 121.223 0.025 0.000 2.509 17 L HA 0.288 4.628 4.340 -0.000 0.000 0.222 17 L C 1.349 178.189 176.870 -0.050 0.000 1.123 17 L CA 0.446 55.279 54.840 -0.012 0.000 0.856 17 L CB -0.464 41.612 42.059 0.029 0.000 0.985 17 L HN 0.361 nan 8.230 nan 0.000 0.456 18 G N 0.483 109.265 108.800 -0.030 0.000 2.796 18 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.571 18 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.571 18 G C 0.291 175.163 174.900 -0.048 0.000 1.370 18 G CA -0.129 44.948 45.100 -0.038 0.000 0.856 18 G HN 0.199 nan 8.290 nan 0.000 0.538 19 T N -3.975 110.555 114.554 -0.041 0.000 3.200 19 T HA 0.457 4.807 4.350 -0.000 0.000 0.284 19 T C 1.499 176.177 174.700 -0.037 0.000 1.009 19 T CA 1.266 63.342 62.100 -0.040 0.000 0.907 19 T CB 0.151 69.006 68.868 -0.022 0.000 1.120 19 T HN 1.725 nan 8.240 nan 0.000 0.534 20 T N -1.334 113.197 114.554 -0.039 0.000 3.010 20 T HA 0.278 4.628 4.350 -0.000 0.000 0.257 20 T C 0.266 174.951 174.700 -0.024 0.000 1.020 20 T CA 0.093 62.174 62.100 -0.032 0.000 0.938 20 T CB 0.151 68.997 68.868 -0.037 0.000 1.049 20 T HN 0.571 nan 8.240 nan 0.000 0.522 21 D N 0.781 121.168 120.400 -0.022 0.000 2.837 21 D HA 0.168 4.808 4.640 -0.000 0.000 0.294 21 D C -0.378 175.925 176.300 0.006 0.000 1.158 21 D CA -0.508 53.488 54.000 -0.007 0.000 1.073 21 D CB 0.189 40.985 40.800 -0.008 0.000 1.419 21 D HN 0.032 nan 8.370 nan 0.000 0.584 22 D N -0.755 119.662 120.400 0.028 0.000 2.325 22 D HA 0.038 4.678 4.640 -0.000 0.000 0.234 22 D C 0.714 177.073 176.300 0.099 0.000 1.122 22 D CA -0.082 53.950 54.000 0.053 0.000 0.850 22 D CB 0.048 40.882 40.800 0.056 0.000 0.921 22 D HN 0.153 nan 8.370 nan 0.000 0.513 23 S N -0.031 115.732 115.700 0.104 0.000 2.356 23 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 23 S C 2.145 176.913 174.600 0.280 0.000 1.032 23 S CA 0.774 59.117 58.200 0.239 0.000 1.005 23 S CB -0.132 63.138 63.200 0.117 0.000 0.867 23 S HN 0.226 nan 8.310 nan 0.000 0.449 24 V N 1.941 121.922 119.914 0.112 0.000 2.427 24 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 24 V C 2.589 178.775 176.094 0.153 0.000 1.051 24 V CA 1.582 63.939 62.300 0.094 0.000 1.048 24 V CB -1.141 30.523 31.823 -0.265 0.000 0.666 24 V HN 0.532 nan 8.190 nan 0.000 0.456 25 A N -0.827 122.053 122.820 0.099 0.000 1.972 25 A HA -0.277 4.042 4.320 -0.000 0.000 0.219 25 A C 2.166 179.807 177.584 0.095 0.000 1.169 25 A CA 1.791 53.889 52.037 0.102 0.000 0.635 25 A CB -0.424 18.621 19.000 0.075 0.000 0.810 25 A HN 0.636 nan 8.150 nan 0.000 0.446 26 Q N -0.920 118.939 119.800 0.098 0.000 2.084 26 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 26 Q C 2.329 178.317 176.000 -0.019 0.000 0.978 26 Q CA 1.754 57.585 55.803 0.046 0.000 0.844 26 Q CB -0.482 28.295 28.738 0.065 0.000 0.898 26 Q HN 0.781 nan 8.270 nan 0.000 0.426 27 C N 0.817 120.117 119.300 0.002 0.000 2.432 27 C HA -0.109 4.350 4.460 -0.000 0.000 0.277 27 C C 2.439 177.359 174.990 -0.117 0.000 1.249 27 C CA 0.619 59.588 59.018 -0.082 0.000 1.725 27 C CB -0.682 27.075 27.740 0.027 0.000 2.028 27 C HN 0.463 nan 8.230 nan 0.000 0.477 28 K N 0.683 121.078 120.400 -0.008 0.000 2.057 28 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 28 K C 2.277 178.897 176.600 0.033 0.000 1.049 28 K CA 1.662 57.933 56.287 -0.027 0.000 0.931 28 K CB -0.596 31.996 32.500 0.152 0.000 0.714 28 K HN 0.600 nan 8.250 nan 0.000 0.440 29 G N 1.573 110.433 108.800 0.101 0.000 2.476 29 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 29 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 29 G C 1.479 176.403 174.900 0.041 0.000 1.164 29 G CA 0.807 45.978 45.100 0.118 0.000 0.768 29 G HN 0.120 nan 8.290 nan 0.000 0.560 30 L N -0.292 120.903 121.223 -0.048 0.000 2.156 30 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 30 L C 3.069 179.845 176.870 -0.157 0.000 1.095 30 L CA 0.657 55.440 54.840 -0.096 0.000 0.770 30 L CB -0.284 41.698 42.059 -0.129 0.000 0.914 30 L HN 0.233 nan 8.230 nan 0.000 0.439 31 M N -1.590 117.867 119.600 -0.238 0.000 2.117 31 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 31 M C 2.244 178.347 176.300 -0.328 0.000 1.065 31 M CA 1.955 57.044 55.300 -0.352 0.000 1.114 31 M CB -0.499 31.803 32.600 -0.496 0.000 1.361 31 M HN 0.102 nan 8.290 nan 0.000 0.408 32 Y N 0.058 120.304 120.300 -0.089 0.000 2.293 32 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 32 Y C 2.797 178.652 175.900 -0.076 0.000 1.137 32 Y CA 1.233 59.292 58.100 -0.069 0.000 1.202 32 Y CB -0.945 37.489 38.460 -0.044 0.000 0.990 32 Y HN 0.208 nan 8.280 nan 0.000 0.537 33 S N 0.109 115.838 115.700 0.047 0.000 2.368 33 S HA -0.173 4.296 4.470 -0.000 0.000 0.225 33 S C 2.029 176.588 174.600 -0.068 0.000 1.030 33 S CA 1.661 59.855 58.200 -0.008 0.000 0.999 33 S CB -0.472 62.711 63.200 -0.027 0.000 0.844 33 S HN 0.379 nan 8.310 nan 0.000 0.459 34 I N -0.468 120.012 120.570 -0.150 0.000 2.480 34 I HA 0.020 4.190 4.170 -0.000 0.000 0.251 34 I C 0.982 176.979 176.117 -0.200 0.000 1.124 34 I CA 0.547 61.691 61.300 -0.260 0.000 1.444 34 I CB 0.180 37.881 38.000 -0.498 0.000 1.098 34 I HN 0.269 nan 8.210 nan 0.000 0.428 35 C N 2.669 121.878 119.300 -0.152 0.000 3.003 35 C HA 0.386 4.845 4.460 -0.000 0.000 0.241 35 C C -1.276 173.702 174.990 -0.019 0.000 1.224 35 C CA -1.710 57.249 59.018 -0.099 0.000 1.560 35 C CB -0.479 27.181 27.740 -0.133 0.000 1.768 35 C HN 0.132 nan 8.230 nan 0.000 0.440 36 P HA -0.124 nan 4.420 nan 0.000 0.218 36 P C 0.832 178.192 177.300 0.100 0.000 1.148 36 P CA 1.622 64.768 63.100 0.076 0.000 0.822 36 P CB 0.023 31.744 31.700 0.035 0.000 0.784 37 D N -1.172 119.262 120.400 0.057 0.000 2.319 37 D HA 0.014 4.654 4.640 -0.000 0.000 0.230 37 D C 0.491 176.833 176.300 0.071 0.000 1.094 37 D CA -0.432 53.603 54.000 0.059 0.000 0.856 37 D CB -0.906 39.910 40.800 0.028 0.000 0.915 37 D HN -0.006 nan 8.370 nan 0.000 0.517 38 V N 0.525 120.486 119.914 0.078 0.000 2.811 38 V HA 0.181 4.301 4.120 -0.000 0.000 0.302 38 V C 0.056 176.221 176.094 0.118 0.000 1.063 38 V CA 0.150 62.464 62.300 0.023 0.000 1.088 38 V CB 1.307 33.053 31.823 -0.128 0.000 0.982 38 V HN 0.227 nan 8.190 nan 0.000 0.485 39 T N 5.998 120.596 114.554 0.073 0.000 2.758 39 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 39 T C -0.469 174.264 174.700 0.055 0.000 0.981 39 T CA -0.275 61.896 62.100 0.117 0.000 0.965 39 T CB 1.196 70.133 68.868 0.114 0.000 0.927 39 T HN 0.503 nan 8.240 nan 0.000 0.448 40 V N 4.624 124.583 119.914 0.074 0.000 2.364 40 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 40 V C 0.108 176.297 176.094 0.158 0.000 1.036 40 V CA -0.728 61.602 62.300 0.049 0.000 0.880 40 V CB 1.194 32.993 31.823 -0.039 0.000 0.991 40 V HN 0.666 nan 8.190 nan 0.000 0.460 41 V N 4.366 124.385 119.914 0.174 0.000 2.370 41 V HA 0.345 4.465 4.120 -0.000 0.000 0.283 41 V C -0.043 176.194 176.094 0.238 0.000 1.023 41 V CA -0.740 61.697 62.300 0.229 0.000 0.857 41 V CB 1.563 33.587 31.823 0.335 0.000 0.985 41 V HN 0.788 nan 8.190 nan 0.000 0.443 42 D N 3.500 124.034 120.400 0.222 0.000 2.351 42 D HA 0.248 4.888 4.640 -0.000 0.000 0.251 42 D C 0.745 177.096 176.300 0.085 0.000 1.137 42 D CA -0.058 54.052 54.000 0.184 0.000 0.879 42 D CB 2.527 43.451 40.800 0.206 0.000 1.181 42 D HN 0.235 nan 8.370 nan 0.000 0.448 43 V N 1.633 121.533 119.914 -0.024 0.000 2.365 43 V HA 0.012 4.131 4.120 -0.000 0.000 0.232 43 V C 0.911 176.894 176.094 -0.185 0.000 1.065 43 V CA 0.854 63.132 62.300 -0.038 0.000 1.054 43 V CB -0.161 31.663 31.823 0.002 0.000 0.685 43 V HN 0.868 nan 8.190 nan 0.000 0.480 44 C N -1.688 117.378 119.300 -0.390 0.000 3.312 44 C HA 0.598 5.058 4.460 -0.000 0.000 0.332 44 C C -0.066 174.497 174.990 -0.711 0.000 1.340 44 C CA -0.667 58.087 59.018 -0.440 0.000 1.265 44 C CB 0.953 28.458 27.740 -0.392 0.000 1.563 44 C HN 0.568 nan 8.230 nan 0.000 0.471 45 H N -0.341 118.638 119.070 -0.152 0.000 2.885 45 H HA 0.274 4.830 4.556 -0.000 0.000 0.254 45 H C 0.841 176.100 175.328 -0.116 0.000 1.185 45 H CA 0.160 56.115 56.048 -0.155 0.000 1.029 45 H CB 0.846 30.502 29.762 -0.177 0.000 1.743 45 H HN 0.711 nan 8.280 nan 0.000 0.632 46 S N 1.074 116.743 115.700 -0.052 0.000 2.539 46 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 46 S C 1.069 175.654 174.600 -0.025 0.000 0.987 46 S CA -0.380 57.789 58.200 -0.052 0.000 0.929 46 S CB 0.237 63.387 63.200 -0.083 0.000 0.832 46 S HN 0.400 nan 8.310 nan 0.000 0.492 47 M N 1.051 120.669 119.600 0.031 0.000 2.252 47 M HA 0.189 4.669 4.480 -0.000 0.000 0.321 47 M C -0.130 176.156 176.300 -0.023 0.000 1.070 47 M CA 0.362 55.733 55.300 0.118 0.000 1.143 47 M CB -0.524 32.193 32.600 0.195 0.000 1.498 47 M HN -0.183 nan 8.290 nan 0.000 0.445 48 T N 3.573 118.108 114.554 -0.032 0.000 2.831 48 T HA 0.162 4.512 4.350 -0.000 0.000 0.291 48 T C -2.269 172.291 174.700 -0.234 0.000 0.981 48 T CA -0.363 61.664 62.100 -0.122 0.000 1.174 48 T CB -0.548 68.276 68.868 -0.073 0.000 0.929 48 T HN 0.512 nan 8.240 nan 0.000 0.532 49 P HA -0.053 nan 4.420 nan 0.000 0.262 49 P C 0.169 177.016 177.300 -0.755 0.000 1.182 49 P CA 0.244 62.800 63.100 -0.908 0.000 0.761 49 P CB 0.124 30.875 31.700 -1.581 0.000 0.795 50 W N 0.189 121.502 121.300 0.021 0.000 1.619 50 W HA -0.154 4.505 4.660 -0.000 0.000 0.250 50 W C -0.084 176.425 176.519 -0.017 0.000 1.014 50 W CA 0.162 57.513 57.345 0.010 0.000 0.427 50 W CB -2.210 27.255 29.460 0.008 0.000 2.027 50 W HN 0.354 nan 8.180 nan 0.000 1.216 51 D N 2.043 122.484 120.400 0.069 0.000 2.468 51 D HA 0.352 4.992 4.640 -0.000 0.000 0.218 51 D C 1.391 177.656 176.300 -0.059 0.000 1.155 51 D CA 0.658 54.652 54.000 -0.010 0.000 0.924 51 D CB 0.742 41.511 40.800 -0.052 0.000 1.029 51 D HN -0.015 nan 8.370 nan 0.000 0.515 52 V N 1.782 121.662 119.914 -0.058 0.000 2.548 52 V HA -0.137 3.983 4.120 -0.000 0.000 0.249 52 V C 1.642 177.633 176.094 -0.172 0.000 1.055 52 V CA 1.137 63.414 62.300 -0.039 0.000 1.065 52 V CB -0.504 31.362 31.823 0.072 0.000 0.681 52 V HN 0.179 nan 8.190 nan 0.000 0.462 53 E N 0.902 120.828 120.200 -0.457 0.000 2.106 53 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 53 E C 2.198 178.602 176.600 -0.327 0.000 0.984 53 E CA 1.486 57.504 56.400 -0.636 0.000 0.806 53 E CB -0.289 28.967 29.700 -0.741 0.000 0.750 53 E HN 0.853 nan 8.360 nan 0.000 0.458 54 E N 0.209 120.237 120.200 -0.286 0.000 2.047 54 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 54 E C 2.214 178.500 176.600 -0.524 0.000 0.987 54 E CA 1.104 57.279 56.400 -0.375 0.000 0.799 54 E CB -0.323 29.218 29.700 -0.265 0.000 0.752 54 E HN 0.292 nan 8.360 nan 0.000 0.449 55 G N 0.959 109.607 108.800 -0.253 0.000 2.505 55 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 55 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 55 G C 1.657 176.521 174.900 -0.060 0.000 1.145 55 G CA 1.300 46.341 45.100 -0.098 0.000 0.761 55 G HN 0.441 nan 8.290 nan 0.000 0.571 56 A N 0.478 123.282 122.820 -0.028 0.000 1.933 56 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 56 A C 2.427 180.019 177.584 0.013 0.000 1.175 56 A CA 1.563 53.639 52.037 0.065 0.000 0.628 56 A CB -0.389 18.764 19.000 0.254 0.000 0.814 56 A HN 0.365 nan 8.150 nan 0.000 0.444 57 R N -1.672 118.758 120.500 -0.116 0.000 2.127 57 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 57 R C 1.458 177.789 176.300 0.053 0.000 1.134 57 R CA 1.578 57.621 56.100 -0.094 0.000 0.975 57 R CB -0.364 29.804 30.300 -0.220 0.000 0.865 57 R HN 0.667 nan 8.270 nan 0.000 0.447 58 Y N -0.024 120.328 120.300 0.087 0.000 2.544 58 Y HA 0.028 4.578 4.550 -0.000 0.000 0.286 58 Y C 1.916 177.865 175.900 0.081 0.000 1.141 58 Y CA 0.075 58.223 58.100 0.081 0.000 1.299 58 Y CB -0.124 38.360 38.460 0.040 0.000 1.030 58 Y HN 0.154 nan 8.280 nan 0.000 0.543 59 I N -5.088 115.605 120.570 0.206 0.000 4.323 59 I HA 0.161 4.331 4.170 -0.000 0.000 0.328 59 I C 1.601 177.779 176.117 0.103 0.000 1.310 59 I CA 0.334 61.722 61.300 0.146 0.000 1.186 59 I CB -0.310 37.810 38.000 0.201 0.000 1.130 59 I HN -0.160 nan 8.210 nan 0.000 0.411 60 V N 2.415 122.402 119.914 0.121 0.000 2.626 60 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 60 V C 1.491 177.738 176.094 0.255 0.000 1.067 60 V CA 2.312 64.699 62.300 0.144 0.000 1.081 60 V CB -0.474 31.424 31.823 0.125 0.000 0.686 60 V HN 0.452 nan 8.190 nan 0.000 0.468 61 D N -0.760 119.778 120.400 0.231 0.000 2.349 61 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 61 D C 1.903 178.437 176.300 0.391 0.000 1.063 61 D CA 0.193 54.377 54.000 0.306 0.000 0.847 61 D CB 0.477 41.469 40.800 0.319 0.000 0.933 61 D HN 0.416 nan 8.370 nan 0.000 0.513 62 L N 0.963 122.311 121.223 0.208 0.000 2.072 62 L HA -0.060 4.279 4.340 -0.000 0.000 0.205 62 L C -0.446 176.614 176.870 0.318 0.000 1.079 62 L CA 1.198 56.199 54.840 0.268 0.000 0.752 62 L CB -1.554 40.390 42.059 -0.192 0.000 0.906 62 L HN -0.028 nan 8.230 nan 0.000 0.436 63 P HA -0.225 nan 4.420 nan 0.000 0.215 63 P C 1.285 178.536 177.300 -0.081 0.000 1.157 63 P CA 1.539 64.431 63.100 -0.347 0.000 0.874 63 P CB -0.201 31.129 31.700 -0.617 0.000 0.790 64 R N -1.215 119.306 120.500 0.036 0.000 2.193 64 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 64 R C 1.652 177.939 176.300 -0.021 0.000 1.110 64 R CA 1.402 57.534 56.100 0.052 0.000 0.988 64 R CB -1.459 28.805 30.300 -0.060 0.000 0.871 64 R HN 0.153 nan 8.270 nan 0.000 0.458 65 F N 0.236 120.363 119.950 0.296 0.000 2.558 65 F HA 0.212 4.739 4.527 -0.000 0.000 0.298 65 F C 0.571 176.438 175.800 0.111 0.000 1.119 65 F CA 0.248 58.366 58.000 0.197 0.000 1.451 65 F CB -0.030 39.039 39.000 0.115 0.000 1.091 65 F HN -0.156 nan 8.300 nan 0.000 0.563 66 F N 0.012 120.215 119.950 0.422 0.000 2.470 66 F HA 0.443 4.970 4.527 -0.000 0.000 0.329 66 F C -1.998 174.042 175.800 0.400 0.000 1.072 66 F CA -2.970 55.266 58.000 0.393 0.000 0.989 66 F CB 0.462 39.705 39.000 0.405 0.000 1.193 66 F HN -0.394 nan 8.300 nan 0.000 0.481 67 P HA 0.004 nan 4.420 nan 0.000 0.267 67 P C -0.946 176.493 177.300 0.231 0.000 1.200 67 P CA -0.050 63.203 63.100 0.254 0.000 0.772 67 P CB 0.376 32.166 31.700 0.150 0.000 0.855 68 E N 1.018 121.240 120.200 0.037 0.000 2.452 68 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 68 E C 1.197 177.664 176.600 -0.221 0.000 0.987 68 E CA 1.053 57.305 56.400 -0.245 0.000 0.926 68 E CB -0.232 29.359 29.700 -0.182 0.000 0.934 68 E HN 0.781 nan 8.360 nan 0.000 0.452 69 G N 2.759 111.338 108.800 -0.367 0.000 2.176 69 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.232 69 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.232 69 G C 0.430 175.237 174.900 -0.156 0.000 0.986 69 G CA 0.042 45.020 45.100 -0.205 0.000 0.643 69 G HN 0.533 nan 8.290 nan 0.000 0.522 70 T N 1.178 115.653 114.554 -0.132 0.000 2.928 70 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 70 T C 0.580 175.051 174.700 -0.380 0.000 1.035 70 T CA 0.331 62.297 62.100 -0.225 0.000 1.145 70 T CB 1.923 70.669 68.868 -0.204 0.000 0.963 70 T HN 0.479 nan 8.240 nan 0.000 0.545 71 V N 4.559 124.212 119.914 -0.435 0.000 2.427 71 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 71 V C -0.471 175.257 176.094 -0.610 0.000 1.034 71 V CA -0.734 61.340 62.300 -0.376 0.000 0.893 71 V CB 0.874 32.584 31.823 -0.190 0.000 0.982 71 V HN 0.710 nan 8.190 nan 0.000 0.452 72 F N 3.343 123.115 119.950 -0.297 0.000 2.334 72 F HA 0.624 5.151 4.527 -0.000 0.000 0.367 72 F C 0.695 176.422 175.800 -0.122 0.000 1.115 72 F CA -0.592 57.191 58.000 -0.361 0.000 1.116 72 F CB 1.133 39.580 39.000 -0.923 0.000 1.230 72 F HN 0.521 nan 8.300 nan 0.000 0.484 73 A N 2.800 125.688 122.820 0.114 0.000 2.316 73 A HA 0.605 4.925 4.320 -0.000 0.000 0.311 73 A C 0.041 177.838 177.584 0.356 0.000 1.339 73 A CA -0.360 51.784 52.037 0.179 0.000 0.960 73 A CB -0.285 18.730 19.000 0.026 0.000 1.152 73 A HN 0.678 nan 8.150 nan 0.000 0.547 74 T N -0.377 114.367 114.554 0.318 0.000 2.890 74 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 74 T C -0.623 174.230 174.700 0.256 0.000 0.993 74 T CA -0.454 61.825 62.100 0.299 0.000 0.979 74 T CB 1.377 70.426 68.868 0.301 0.000 0.967 74 T HN 0.784 nan 8.240 nan 0.000 0.441 75 T N 1.736 116.446 114.554 0.260 0.000 3.172 75 T HA 0.606 4.956 4.350 -0.000 0.000 0.320 75 T C -1.309 173.518 174.700 0.212 0.000 1.085 75 T CA -0.324 61.924 62.100 0.246 0.000 1.052 75 T CB 1.916 71.013 68.868 0.383 0.000 1.107 75 T HN 0.890 nan 8.240 nan 0.000 0.458 76 T N 4.242 118.891 114.554 0.159 0.000 2.841 76 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 76 T C -1.487 173.342 174.700 0.216 0.000 0.991 76 T CA -0.368 61.849 62.100 0.196 0.000 0.966 76 T CB 0.919 69.870 68.868 0.138 0.000 0.962 76 T HN 0.678 nan 8.240 nan 0.000 0.438 77 Y N 6.668 127.125 120.300 0.263 0.000 2.480 77 Y HA 0.302 4.852 4.550 -0.000 0.000 0.356 77 Y C -1.519 174.499 175.900 0.197 0.000 0.922 77 Y CA -2.144 56.096 58.100 0.234 0.000 1.146 77 Y CB 1.422 40.038 38.460 0.260 0.000 1.185 77 Y HN 0.585 nan 8.280 nan 0.000 0.624 78 P HA -0.162 nan 4.420 nan 0.000 0.222 78 P C 0.981 178.310 177.300 0.049 0.000 1.147 78 P CA 1.183 64.341 63.100 0.097 0.000 0.790 78 P CB 0.304 31.943 31.700 -0.100 0.000 0.780 79 A N -0.312 122.606 122.820 0.164 0.000 2.327 79 A HA 0.105 4.425 4.320 -0.000 0.000 0.228 79 A C 1.036 178.660 177.584 0.066 0.000 1.275 79 A CA 0.039 52.148 52.037 0.120 0.000 0.875 79 A CB -1.375 17.718 19.000 0.155 0.000 0.925 79 A HN 0.182 nan 8.150 nan 0.000 0.493 80 T N -0.474 114.075 114.554 -0.009 0.000 2.933 80 T HA 0.353 4.703 4.350 -0.000 0.000 0.306 80 T C 1.450 175.660 174.700 -0.817 0.000 1.045 80 T CA 1.601 63.347 62.100 -0.589 0.000 1.143 80 T CB 0.044 68.724 68.868 -0.312 0.000 1.003 80 T HN 1.679 nan 8.240 nan 0.000 0.540 81 G N 3.167 110.931 108.800 -1.727 0.000 2.176 81 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.253 81 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.253 81 G C 0.396 175.117 174.900 -0.298 0.000 0.979 81 G CA 0.828 45.444 45.100 -0.807 0.000 0.641 81 G HN 1.345 nan 8.290 nan 0.000 0.530 82 T N -2.698 111.719 114.554 -0.228 0.000 2.867 82 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 82 T C 1.767 176.545 174.700 0.130 0.000 1.022 82 T CA 1.104 63.198 62.100 -0.011 0.000 0.933 82 T CB 0.991 69.864 68.868 0.008 0.000 1.280 82 T HN 0.880 nan 8.240 nan 0.000 0.566 83 T N -2.374 112.247 114.554 0.111 0.000 3.160 83 T HA 0.122 4.472 4.350 -0.000 0.000 0.257 83 T C 1.047 175.838 174.700 0.151 0.000 1.147 83 T CA 0.363 62.538 62.100 0.124 0.000 1.064 83 T CB -0.722 68.192 68.868 0.077 0.000 0.949 83 T HN 0.743 nan 8.240 nan 0.000 0.526 84 T N 2.234 116.903 114.554 0.191 0.000 2.903 84 T HA 0.302 4.652 4.350 -0.000 0.000 0.314 84 T C -0.191 174.663 174.700 0.257 0.000 1.078 84 T CA -0.336 61.889 62.100 0.209 0.000 1.114 84 T CB 0.179 69.192 68.868 0.243 0.000 0.987 84 T HN 0.209 nan 8.240 nan 0.000 0.548 85 R N 2.566 123.183 120.500 0.194 0.000 2.744 85 R HA 0.435 4.774 4.340 -0.000 0.000 0.279 85 R C -0.114 176.292 176.300 0.176 0.000 0.977 85 R CA -0.700 55.499 56.100 0.164 0.000 0.906 85 R CB 1.905 32.253 30.300 0.080 0.000 1.197 85 R HN 0.709 nan 8.270 nan 0.000 0.463 86 S N 0.244 116.062 115.700 0.196 0.000 2.580 86 S HA 0.134 4.604 4.470 -0.000 0.000 0.266 86 S C -0.062 174.593 174.600 0.091 0.000 1.354 86 S CA -0.481 57.815 58.200 0.160 0.000 1.008 86 S CB 0.861 64.173 63.200 0.187 0.000 0.898 86 S HN 0.382 nan 8.310 nan 0.000 0.555 87 V N 0.739 120.692 119.914 0.065 0.000 2.555 87 V HA 0.811 4.931 4.120 -0.000 0.000 0.302 87 V C -0.558 175.580 176.094 0.074 0.000 1.038 87 V CA -0.623 61.704 62.300 0.045 0.000 0.887 87 V CB 1.194 33.004 31.823 -0.022 0.000 0.991 87 V HN 0.980 nan 8.190 nan 0.000 0.434 88 A N 6.299 129.186 122.820 0.111 0.000 2.330 88 A HA 0.868 5.188 4.320 -0.000 0.000 0.313 88 A C -0.757 176.928 177.584 0.168 0.000 1.124 88 A CA -0.200 51.928 52.037 0.152 0.000 0.774 88 A CB 1.614 20.717 19.000 0.171 0.000 1.198 88 A HN 1.940 nan 8.150 nan 0.000 0.465 89 V N 0.115 120.125 119.914 0.160 0.000 2.709 89 V HA 0.761 4.880 4.120 -0.000 0.000 0.308 89 V C -0.432 175.804 176.094 0.237 0.000 1.062 89 V CA -0.993 61.391 62.300 0.139 0.000 0.901 89 V CB 1.617 33.415 31.823 -0.042 0.000 1.003 89 V HN 0.935 nan 8.190 nan 0.000 0.425 90 R N 4.118 124.775 120.500 0.260 0.000 2.207 90 R HA 0.660 4.999 4.340 -0.000 0.000 0.334 90 R C 0.184 176.663 176.300 0.298 0.000 1.013 90 R CA -0.607 55.656 56.100 0.271 0.000 0.858 90 R CB 0.952 31.390 30.300 0.230 0.000 1.094 90 R HN 0.970 nan 8.270 nan 0.000 0.457 91 I N 0.781 121.548 120.570 0.329 0.000 3.004 91 I HA 0.163 4.333 4.170 -0.000 0.000 0.287 91 I C 0.772 177.063 176.117 0.290 0.000 1.144 91 I CA -0.456 61.035 61.300 0.320 0.000 1.353 91 I CB 1.149 39.332 38.000 0.304 0.000 1.417 91 I HN 0.648 nan 8.210 nan 0.000 0.602 92 K N 1.443 121.999 120.400 0.261 0.000 2.065 92 K HA 0.115 4.435 4.320 -0.000 0.000 0.211 92 K C 0.382 177.135 176.600 0.253 0.000 1.025 92 K CA 0.192 56.605 56.287 0.210 0.000 0.948 92 K CB 0.133 32.713 32.500 0.134 0.000 0.798 92 K HN 0.668 nan 8.250 nan 0.000 0.450 93 Q N 0.516 120.470 119.800 0.257 0.000 2.279 93 Q HA 0.177 4.516 4.340 -0.000 0.000 0.256 93 Q C 0.434 176.680 176.000 0.410 0.000 0.937 93 Q CA 0.074 56.040 55.803 0.273 0.000 0.933 93 Q CB 1.725 30.555 28.738 0.153 0.000 1.189 93 Q HN 0.470 nan 8.270 nan 0.000 0.417 94 A N 2.997 126.087 122.820 0.449 0.000 1.930 94 A HA 0.250 4.570 4.320 -0.000 0.000 0.217 94 A C 0.632 178.432 177.584 0.361 0.000 1.175 94 A CA 1.088 53.405 52.037 0.467 0.000 0.627 94 A CB -0.264 19.085 19.000 0.581 0.000 0.815 94 A HN 1.178 nan 8.150 nan 0.000 0.443 95 A N -1.408 121.480 122.820 0.113 0.000 2.435 95 A HA -0.024 4.296 4.320 -0.000 0.000 0.686 95 A C -0.136 177.243 177.584 -0.340 0.000 0.138 95 A CA 0.432 52.366 52.037 -0.171 0.000 0.025 95 A CB -1.487 17.358 19.000 -0.258 0.000 3.974 95 A HN 0.533 nan 8.150 nan 0.000 0.548 96 K N 0.746 120.809 120.400 -0.560 0.000 2.138 96 K HA 0.599 4.919 4.320 -0.000 0.000 0.251 96 K C 0.934 177.361 176.600 -0.288 0.000 1.015 96 K CA 0.373 56.320 56.287 -0.567 0.000 0.917 96 K CB 0.947 33.059 32.500 -0.646 0.000 1.021 96 K HN 1.422 nan 8.250 nan 0.000 0.485 97 G N -1.215 107.460 108.800 -0.208 0.000 2.782 97 G HA2 0.655 4.614 3.960 -0.000 0.000 0.304 97 G HA3 0.655 4.614 3.960 -0.000 0.000 0.304 97 G C -0.600 174.263 174.900 -0.061 0.000 1.315 97 G CA -0.276 44.771 45.100 -0.089 0.000 0.791 97 G HN 0.835 nan 8.290 nan 0.000 0.519 98 G N -2.099 106.694 108.800 -0.011 0.000 2.566 98 G HA2 0.397 4.357 3.960 -0.000 0.000 0.599 98 G HA3 0.397 4.357 3.960 -0.000 0.000 0.599 98 G C 1.007 175.862 174.900 -0.075 0.000 1.292 98 G CA 0.723 45.819 45.100 -0.008 0.000 0.922 98 G HN 1.966 nan 8.290 nan 0.000 0.514 99 A N -0.649 122.134 122.820 -0.062 0.000 2.015 99 A HA 0.134 4.454 4.320 -0.000 0.000 0.219 99 A C 2.349 179.885 177.584 -0.080 0.000 1.163 99 A CA 2.202 54.188 52.037 -0.085 0.000 0.646 99 A CB -0.200 18.794 19.000 -0.010 0.000 0.806 99 A HN 0.643 nan 8.150 nan 0.000 0.448 100 R N -1.929 118.536 120.500 -0.058 0.000 2.123 100 R HA 0.306 4.646 4.340 -0.000 0.000 0.209 100 R C 0.496 176.746 176.300 -0.084 0.000 1.078 100 R CA 0.621 56.689 56.100 -0.053 0.000 1.028 100 R CB 0.174 30.451 30.300 -0.037 0.000 0.939 100 R HN 0.674 nan 8.270 nan 0.000 0.463 101 G N 2.549 111.289 108.800 -0.099 0.000 2.721 101 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.462 101 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.462 101 G C -0.764 174.037 174.900 -0.165 0.000 1.062 101 G CA -0.342 44.677 45.100 -0.136 0.000 1.233 101 G HN 0.301 nan 8.290 nan 0.000 0.545 102 Q N 0.064 119.751 119.800 -0.188 0.000 2.511 102 Q HA 0.690 5.030 4.340 -0.000 0.000 0.289 102 Q C -0.490 175.359 176.000 -0.253 0.000 1.021 102 Q CA -1.501 54.186 55.803 -0.193 0.000 0.785 102 Q CB 1.608 30.303 28.738 -0.072 0.000 1.472 102 Q HN 0.400 nan 8.270 nan 0.000 0.411 103 W N 0.812 122.066 121.300 -0.075 0.000 2.158 103 W HA 0.473 5.133 4.660 -0.000 0.000 0.339 103 W C 0.440 176.851 176.519 -0.180 0.000 1.294 103 W CA -0.116 57.163 57.345 -0.109 0.000 1.231 103 W CB 0.607 30.033 29.460 -0.056 0.000 1.143 103 W HN 0.719 nan 8.180 nan 0.000 0.571 104 A N 2.472 125.295 122.820 0.005 0.000 2.286 104 A HA 0.868 5.188 4.320 -0.000 0.000 0.286 104 A C 0.514 177.895 177.584 -0.338 0.000 1.097 104 A CA 0.358 52.307 52.037 -0.148 0.000 0.821 104 A CB 0.326 19.127 19.000 -0.333 0.000 1.076 104 A HN 1.418 nan 8.150 nan 0.000 0.490 105 G N -0.548 108.022 108.800 -0.383 0.000 2.462 105 G HA2 0.382 4.342 3.960 -0.000 0.000 0.685 105 G HA3 0.382 4.342 3.960 -0.000 0.000 0.685 105 G C -0.086 174.487 174.900 -0.544 0.000 1.295 105 G CA -0.149 44.443 45.100 -0.846 0.000 0.941 105 G HN 2.031 nan 8.290 nan 0.000 0.554 106 S N -0.065 115.367 115.700 -0.447 0.000 2.608 106 S HA 0.758 5.228 4.470 -0.000 0.000 0.261 106 S C 1.666 176.198 174.600 -0.115 0.000 1.314 106 S CA 0.955 59.072 58.200 -0.137 0.000 0.992 106 S CB 1.076 64.301 63.200 0.042 0.000 0.935 106 S HN 2.885 nan 8.310 nan 0.000 0.564 107 G N 1.205 109.988 108.800 -0.027 0.000 2.550 107 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.277 107 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.277 107 G C 0.792 175.681 174.900 -0.018 0.000 1.190 107 G CA 0.495 45.597 45.100 0.002 0.000 0.971 107 G HN 1.918 nan 8.290 nan 0.000 0.559 108 A N 0.768 123.592 122.820 0.006 0.000 2.259 108 A HA 0.621 4.940 4.320 -0.000 0.000 0.208 108 A C 2.026 179.618 177.584 0.013 0.000 1.201 108 A CA 1.731 53.781 52.037 0.021 0.000 0.824 108 A CB -1.058 17.971 19.000 0.049 0.000 0.838 108 A HN 2.885 nan 8.150 nan 0.000 0.485 109 G N -1.464 107.271 108.800 -0.108 0.000 2.712 109 G HA2 0.008 3.968 3.960 -0.000 0.000 0.683 109 G HA3 0.008 3.968 3.960 -0.000 0.000 0.683 109 G C -0.697 174.141 174.900 -0.104 0.000 1.320 109 G CA -0.576 44.380 45.100 -0.240 0.000 0.847 109 G HN 0.448 nan 8.290 nan 0.000 0.553 110 F N 1.505 121.458 119.950 0.004 0.000 2.361 110 F HA 0.444 4.971 4.527 -0.000 0.000 0.364 110 F C 0.953 176.518 175.800 -0.391 0.000 1.117 110 F CA -1.346 56.579 58.000 -0.125 0.000 1.071 110 F CB 1.277 40.256 39.000 -0.034 0.000 1.188 110 F HN 0.452 nan 8.300 nan 0.000 0.464 111 E N 3.752 123.605 120.200 -0.579 0.000 2.392 111 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 111 E C -0.084 176.109 176.600 -0.679 0.000 1.024 111 E CA -0.328 55.261 56.400 -1.353 0.000 0.903 111 E CB 0.940 30.012 29.700 -1.046 0.000 0.963 111 E HN 0.327 nan 8.360 nan 0.000 0.432 112 R N 1.018 121.115 120.500 -0.672 0.000 2.494 112 R HA 0.414 4.754 4.340 -0.000 0.000 0.305 112 R C -0.366 175.959 176.300 0.041 0.000 0.959 112 R CA -0.840 55.232 56.100 -0.046 0.000 0.864 112 R CB 1.532 32.045 30.300 0.356 0.000 1.159 112 R HN 0.553 nan 8.270 nan 0.000 0.446 113 A N 2.713 125.551 122.820 0.030 0.000 2.507 113 A HA 0.032 4.352 4.320 -0.000 0.000 0.235 113 A C 0.231 177.901 177.584 0.143 0.000 1.070 113 A CA 0.048 52.119 52.037 0.057 0.000 0.768 113 A CB 0.086 19.092 19.000 0.011 0.000 1.011 113 A HN 0.680 nan 8.150 nan 0.000 0.502 114 E N -0.084 120.203 120.200 0.144 0.000 2.404 114 E HA 0.357 4.706 4.350 -0.000 0.000 0.261 114 E C 1.117 177.800 176.600 0.139 0.000 1.074 114 E CA 0.869 57.373 56.400 0.173 0.000 0.917 114 E CB 0.281 30.066 29.700 0.141 0.000 0.965 114 E HN 1.357 nan 8.360 nan 0.000 0.433 115 G N 1.708 110.612 108.800 0.175 0.000 2.198 115 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 115 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 115 G C 0.650 175.601 174.900 0.084 0.000 1.025 115 G CA 0.544 45.729 45.100 0.142 0.000 0.769 115 G HN 0.418 nan 8.290 nan 0.000 0.507 116 S N -1.212 114.516 115.700 0.048 0.000 2.556 116 S HA 0.420 4.890 4.470 -0.000 0.000 0.216 116 S C 0.058 174.340 174.600 -0.531 0.000 0.970 116 S CA 0.264 58.302 58.200 -0.270 0.000 0.912 116 S CB 0.227 63.154 63.200 -0.456 0.000 0.790 116 S HN 0.549 nan 8.310 nan 0.000 0.504 117 Y N -0.145 120.248 120.300 0.156 0.000 2.504 117 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 117 Y C -0.464 175.545 175.900 0.182 0.000 1.023 117 Y CA -1.062 57.132 58.100 0.158 0.000 1.020 117 Y CB 1.136 39.771 38.460 0.292 0.000 1.282 117 Y HN -0.093 nan 8.280 nan 0.000 0.454 118 I N 2.613 123.336 120.570 0.255 0.000 2.474 118 I HA 0.383 4.553 4.170 -0.000 0.000 0.294 118 I C -1.232 175.025 176.117 0.234 0.000 1.005 118 I CA -0.831 60.615 61.300 0.243 0.000 1.113 118 I CB 1.593 39.678 38.000 0.142 0.000 1.289 118 I HN 0.545 nan 8.210 nan 0.000 0.436 119 Y N 5.939 126.360 120.300 0.203 0.000 2.387 119 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 119 Y C -0.202 175.770 175.900 0.119 0.000 1.067 119 Y CA -0.705 57.504 58.100 0.182 0.000 1.114 119 Y CB 2.098 40.629 38.460 0.118 0.000 1.208 119 Y HN 0.364 nan 8.280 nan 0.000 0.458 120 I N 2.693 123.417 120.570 0.256 0.000 2.466 120 I HA 0.857 5.027 4.170 -0.000 0.000 0.289 120 I C -1.403 174.824 176.117 0.184 0.000 1.026 120 I CA -0.352 61.055 61.300 0.178 0.000 1.078 120 I CB 0.935 39.008 38.000 0.121 0.000 1.249 120 I HN 0.713 nan 8.210 nan 0.000 0.429 121 A N 7.984 130.890 122.820 0.142 0.000 2.606 121 A HA 0.815 5.135 4.320 -0.000 0.000 0.293 121 A C -3.002 174.590 177.584 0.015 0.000 1.082 121 A CA -1.297 50.801 52.037 0.101 0.000 0.685 121 A CB 1.639 20.691 19.000 0.087 0.000 1.284 121 A HN 0.428 nan 8.150 nan 0.000 0.408 122 P HA 0.015 nan 4.420 nan 0.000 0.267 122 P C -0.534 176.664 177.300 -0.170 0.000 1.200 122 P CA 0.059 62.898 63.100 -0.434 0.000 0.772 122 P CB 0.419 31.475 31.700 -1.073 0.000 0.855 123 N N 2.798 121.447 118.700 -0.084 0.000 3.245 123 N HA -0.024 4.716 4.740 -0.000 0.000 0.296 123 N C 0.230 175.715 175.510 -0.042 0.000 1.254 123 N CA -0.153 52.870 53.050 -0.046 0.000 1.190 123 N CB -1.222 37.259 38.487 -0.010 0.000 1.460 123 N HN 0.291 nan 8.380 nan 0.000 0.538 124 N N 0.176 118.843 118.700 -0.055 0.000 2.194 124 N HA 0.184 4.924 4.740 -0.000 0.000 0.231 124 N C 0.880 176.413 175.510 0.039 0.000 1.247 124 N CA 0.162 53.204 53.050 -0.014 0.000 0.884 124 N CB 0.113 38.578 38.487 -0.036 0.000 1.146 124 N HN 0.204 nan 8.380 nan 0.000 0.516 125 G N 0.547 109.357 108.800 0.016 0.000 2.175 125 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 125 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 125 G C 0.655 175.611 174.900 0.095 0.000 0.982 125 G CA 0.342 45.464 45.100 0.036 0.000 0.641 125 G HN 0.355 nan 8.290 nan 0.000 0.527 126 L N 0.556 121.834 121.223 0.091 0.000 2.127 126 L HA 0.219 4.559 4.340 -0.000 0.000 0.211 126 L C 2.251 179.150 176.870 0.047 0.000 1.089 126 L CA 2.230 57.145 54.840 0.124 0.000 0.757 126 L CB -0.228 41.874 42.059 0.071 0.000 0.899 126 L HN 0.420 nan 8.230 nan 0.000 0.434 127 L N -1.309 119.875 121.223 -0.065 0.000 2.629 127 L HA 0.020 4.360 4.340 -0.000 0.000 0.230 127 L C 1.872 178.600 176.870 -0.236 0.000 1.151 127 L CA 0.054 54.793 54.840 -0.169 0.000 0.924 127 L CB -0.844 41.097 42.059 -0.197 0.000 1.137 127 L HN 0.182 nan 8.230 nan 0.000 0.457 128 T N -0.103 114.258 114.554 -0.322 0.000 2.597 128 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 128 T C 2.028 176.512 174.700 -0.361 0.000 1.053 128 T CA 2.471 64.256 62.100 -0.525 0.000 1.165 128 T CB -0.233 67.847 68.868 -1.314 0.000 0.863 128 T HN 0.576 nan 8.240 nan 0.000 0.427 129 T N 0.271 114.668 114.554 -0.261 0.000 2.985 129 T HA 0.031 4.381 4.350 -0.000 0.000 0.266 129 T C 2.049 176.710 174.700 -0.066 0.000 1.076 129 T CA 0.647 62.680 62.100 -0.112 0.000 1.135 129 T CB -0.772 68.102 68.868 0.010 0.000 0.890 129 T HN 0.187 nan 8.240 nan 0.000 0.480 130 V N 2.131 121.979 119.914 -0.110 0.000 2.282 130 V HA -0.153 3.967 4.120 -0.000 0.000 0.249 130 V C 2.756 178.840 176.094 -0.016 0.000 1.057 130 V CA 1.860 64.090 62.300 -0.116 0.000 1.032 130 V CB -0.773 30.694 31.823 -0.593 0.000 0.645 130 V HN 0.492 nan 8.190 nan 0.000 0.447 131 L N -0.533 120.633 121.223 -0.094 0.000 2.109 131 L HA -0.149 4.190 4.340 -0.000 0.000 0.207 131 L C 2.547 179.436 176.870 0.031 0.000 1.086 131 L CA 1.762 56.605 54.840 0.004 0.000 0.760 131 L CB -0.662 41.373 42.059 -0.040 0.000 0.910 131 L HN 0.402 nan 8.230 nan 0.000 0.437 132 E N 0.699 120.875 120.200 -0.040 0.000 2.058 132 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 132 E C 1.994 178.553 176.600 -0.068 0.000 0.997 132 E CA 1.506 57.874 56.400 -0.053 0.000 0.801 132 E CB 0.148 29.796 29.700 -0.087 0.000 0.746 132 E HN 0.482 nan 8.360 nan 0.000 0.450 133 E N -1.300 118.842 120.200 -0.096 0.000 2.170 133 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 133 E C 1.784 178.185 176.600 -0.332 0.000 0.981 133 E CA 0.530 56.789 56.400 -0.235 0.000 0.830 133 E CB 0.194 29.708 29.700 -0.311 0.000 0.775 133 E HN 0.450 nan 8.360 nan 0.000 0.470 134 H N -0.719 118.344 119.070 -0.011 0.000 2.729 134 H HA 0.200 4.756 4.556 -0.000 0.000 0.263 134 H C 1.128 176.495 175.328 0.065 0.000 0.961 134 H CA 0.619 56.688 56.048 0.034 0.000 1.217 134 H CB 1.033 30.830 29.762 0.059 0.000 1.447 134 H HN 0.153 nan 8.280 nan 0.000 0.496 135 G N 1.407 110.304 108.800 0.162 0.000 2.804 135 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.230 135 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.230 135 G C -0.733 174.329 174.900 0.270 0.000 1.386 135 G CA 0.111 45.305 45.100 0.157 0.000 0.875 135 G HN 0.583 nan 8.290 nan 0.000 0.557 136 Y N -3.315 117.020 120.300 0.057 0.000 2.609 136 Y HA 0.739 5.289 4.550 -0.000 0.000 0.336 136 Y C 0.378 176.309 175.900 0.052 0.000 1.129 136 Y CA -1.177 56.962 58.100 0.065 0.000 1.040 136 Y CB 0.809 39.294 38.460 0.041 0.000 1.310 136 Y HN 0.486 nan 8.280 nan 0.000 0.460 137 L N 0.815 122.142 121.223 0.173 0.000 2.500 137 L HA 0.347 4.686 4.340 -0.000 0.000 0.219 137 L C -0.348 176.582 176.870 0.101 0.000 1.057 137 L CA 0.420 55.300 54.840 0.068 0.000 0.854 137 L CB 0.497 42.621 42.059 0.108 0.000 1.078 137 L HN 0.852 nan 8.230 nan 0.000 0.480 138 E N -0.615 119.736 120.200 0.251 0.000 2.380 138 E HA 0.706 5.055 4.350 -0.000 0.000 0.281 138 E C -1.412 175.246 176.600 0.096 0.000 0.999 138 E CA -0.953 55.530 56.400 0.138 0.000 0.800 138 E CB 2.153 31.945 29.700 0.153 0.000 1.228 138 E HN -0.080 nan 8.360 nan 0.000 0.436 139 A N 1.689 124.342 122.820 -0.279 0.000 2.486 139 A HA 0.738 5.057 4.320 -0.000 0.000 0.300 139 A C -2.008 175.207 177.584 -0.616 0.000 1.048 139 A CA -0.658 51.202 52.037 -0.295 0.000 0.696 139 A CB 1.076 19.927 19.000 -0.248 0.000 1.278 139 A HN 0.532 nan 8.150 nan 0.000 0.405 140 Y N 0.016 120.339 120.300 0.038 0.000 2.504 140 Y HA 0.449 4.999 4.550 -0.000 0.000 0.344 140 Y C 0.155 176.070 175.900 0.025 0.000 1.023 140 Y CA -0.615 57.509 58.100 0.040 0.000 1.020 140 Y CB 1.906 40.401 38.460 0.058 0.000 1.282 140 Y HN 0.810 nan 8.280 nan 0.000 0.454 141 E N 1.638 121.938 120.200 0.167 0.000 2.384 141 E HA 0.304 4.654 4.350 -0.000 0.000 0.266 141 E C -1.089 175.576 176.600 0.107 0.000 1.012 141 E CA -0.232 56.231 56.400 0.105 0.000 0.901 141 E CB 0.784 30.529 29.700 0.075 0.000 0.967 141 E HN 0.455 nan 8.360 nan 0.000 0.435 142 V N 5.431 125.390 119.914 0.074 0.000 2.304 142 V HA 0.087 4.207 4.120 -0.000 0.000 0.262 142 V C 0.976 177.068 176.094 -0.004 0.000 1.061 142 V CA 0.288 62.609 62.300 0.036 0.000 0.872 142 V CB 0.393 32.233 31.823 0.028 0.000 1.077 142 V HN 0.912 nan 8.190 nan 0.000 0.480 143 T N -0.780 113.767 114.554 -0.011 0.000 2.969 143 T HA 0.114 4.464 4.350 -0.000 0.000 0.258 143 T C 0.961 175.629 174.700 -0.054 0.000 0.962 143 T CA 0.331 62.414 62.100 -0.028 0.000 0.903 143 T CB 0.402 69.271 68.868 0.002 0.000 1.177 143 T HN 0.465 nan 8.240 nan 0.000 0.511 144 S N 3.888 119.550 115.700 -0.064 0.000 2.533 144 S HA 0.219 4.689 4.470 -0.000 0.000 0.282 144 S C -1.226 173.290 174.600 -0.140 0.000 1.304 144 S CA -1.209 56.944 58.200 -0.079 0.000 1.063 144 S CB 0.925 64.090 63.200 -0.059 0.000 0.881 144 S HN 0.187 nan 8.310 nan 0.000 0.493 145 P HA -0.031 nan 4.420 nan 0.000 0.234 145 P C 0.555 177.744 177.300 -0.184 0.000 1.167 145 P CA 0.714 63.738 63.100 -0.128 0.000 0.763 145 P CB 0.111 31.765 31.700 -0.077 0.000 0.835 146 K N 0.084 120.348 120.400 -0.226 0.000 2.288 146 K HA -0.013 4.306 4.320 -0.000 0.000 0.201 146 K C 1.692 177.830 176.600 -0.770 0.000 1.048 146 K CA 1.372 57.447 56.287 -0.353 0.000 0.956 146 K CB 0.019 32.401 32.500 -0.198 0.000 0.746 146 K HN 0.177 nan 8.250 nan 0.000 0.461 147 V N -2.064 117.429 119.914 -0.702 0.000 3.548 147 V HA 0.289 4.409 4.120 -0.000 0.000 0.279 147 V C 0.367 176.235 176.094 -0.376 0.000 1.446 147 V CA -0.534 61.284 62.300 -0.804 0.000 1.023 147 V CB -0.288 31.055 31.823 -0.800 0.000 0.820 147 V HN 0.122 nan 8.190 nan 0.000 0.438 148 I N -2.857 117.549 120.570 -0.273 0.000 3.145 148 I HA 0.828 4.998 4.170 -0.000 0.000 0.313 148 I C -3.000 173.022 176.117 -0.158 0.000 1.122 148 I CA -2.798 58.387 61.300 -0.191 0.000 0.987 148 I CB 1.796 39.682 38.000 -0.189 0.000 1.236 148 I HN -0.193 nan 8.210 nan 0.000 0.453 149 P HA 0.213 nan 4.420 nan 0.000 0.271 149 P C -0.278 176.968 177.300 -0.091 0.000 1.218 149 P CA -0.082 62.957 63.100 -0.101 0.000 0.780 149 P CB 0.674 32.321 31.700 -0.088 0.000 0.901 150 E N 0.468 120.630 120.200 -0.064 0.000 2.204 150 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 150 E C 0.257 176.837 176.600 -0.032 0.000 0.989 150 E CA 0.987 57.358 56.400 -0.047 0.000 0.824 150 E CB 0.078 29.757 29.700 -0.034 0.000 0.756 150 E HN 0.520 nan 8.360 nan 0.000 0.477 151 Q N 0.992 120.776 119.800 -0.026 0.000 2.798 151 Q HA 0.251 4.591 4.340 -0.000 0.000 0.250 151 Q C -2.513 173.488 176.000 0.001 0.000 1.006 151 Q CA -1.663 54.137 55.803 -0.004 0.000 0.759 151 Q CB 1.571 30.311 28.738 0.003 0.000 1.201 151 Q HN 0.037 nan 8.270 nan 0.000 0.486 152 P HA 0.011 nan 4.420 nan 0.000 0.271 152 P C -0.333 177.033 177.300 0.111 0.000 1.216 152 P CA -0.340 62.764 63.100 0.006 0.000 0.776 152 P CB 0.686 32.331 31.700 -0.091 0.000 0.881 153 E N 4.757 125.025 120.200 0.114 0.000 2.406 153 E HA 0.013 4.363 4.350 -0.000 0.000 0.258 153 E C -1.621 175.112 176.600 0.221 0.000 1.043 153 E CA -1.277 55.214 56.400 0.152 0.000 0.929 153 E CB 0.028 29.824 29.700 0.160 0.000 0.969 153 E HN 0.282 nan 8.360 nan 0.000 0.462 154 P HA -0.170 nan 4.420 nan 0.000 0.216 154 P C 0.681 177.939 177.300 -0.070 0.000 1.153 154 P CA 1.725 64.844 63.100 0.032 0.000 0.858 154 P CB 0.129 31.830 31.700 0.002 0.000 0.789 155 T N -6.178 108.392 114.554 0.026 0.000 3.163 155 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 155 T C 0.284 175.042 174.700 0.097 0.000 1.056 155 T CA -0.092 62.007 62.100 -0.001 0.000 0.947 155 T CB -0.672 68.189 68.868 -0.012 0.000 1.016 155 T HN -0.147 nan 8.240 nan 0.000 0.554 156 F N 1.462 121.442 119.950 0.050 0.000 2.688 156 F HA 0.461 4.988 4.527 -0.000 0.000 0.376 156 F C -0.037 175.848 175.800 0.141 0.000 1.428 156 F CA -2.738 55.318 58.000 0.093 0.000 1.156 156 F CB 0.016 39.064 39.000 0.081 0.000 1.141 156 F HN 0.012 nan 8.300 nan 0.000 0.521 157 Y N -0.377 119.942 120.300 0.032 0.000 2.421 157 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 157 Y C 2.484 178.301 175.900 -0.138 0.000 1.136 157 Y CA 0.953 58.872 58.100 -0.301 0.000 1.255 157 Y CB -0.866 37.004 38.460 -0.984 0.000 0.991 157 Y HN 0.106 nan 8.280 nan 0.000 0.552 158 S N -0.511 115.420 115.700 0.385 0.000 2.400 158 S HA -0.204 4.266 4.470 -0.000 0.000 0.232 158 S C 2.190 176.975 174.600 0.309 0.000 1.025 158 S CA 1.282 59.791 58.200 0.515 0.000 0.993 158 S CB -0.083 63.483 63.200 0.609 0.000 0.808 158 S HN 0.452 nan 8.310 nan 0.000 0.478 159 R N 0.915 121.455 120.500 0.067 0.000 2.055 159 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 159 R C 1.984 178.164 176.300 -0.200 0.000 1.135 159 R CA 1.097 57.011 56.100 -0.311 0.000 0.959 159 R CB -0.069 29.578 30.300 -1.088 0.000 0.854 159 R HN 0.237 nan 8.270 nan 0.000 0.431 160 E N 0.144 120.240 120.200 -0.173 0.000 2.072 160 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 160 E C 1.601 178.082 176.600 -0.198 0.000 0.985 160 E CA 1.060 57.345 56.400 -0.192 0.000 0.801 160 E CB 0.115 29.688 29.700 -0.211 0.000 0.750 160 E HN 0.366 nan 8.360 nan 0.000 0.452 161 M N -0.181 119.314 119.600 -0.174 0.000 2.313 161 M HA 0.153 4.633 4.480 -0.000 0.000 0.273 161 M C 1.322 177.666 176.300 0.074 0.000 1.049 161 M CA 0.018 55.253 55.300 -0.109 0.000 1.004 161 M CB 0.910 33.403 32.600 -0.179 0.000 1.461 161 M HN -0.109 nan 8.290 nan 0.000 0.514 162 V N -1.108 118.855 119.914 0.081 0.000 3.889 162 V HA 0.300 4.419 4.120 -0.000 0.000 0.184 162 V C 2.190 178.275 176.094 -0.015 0.000 1.311 162 V CA 0.935 63.303 62.300 0.114 0.000 1.277 162 V CB -0.761 31.220 31.823 0.264 0.000 1.364 162 V HN 0.253 nan 8.190 nan 0.000 0.567 163 A N 0.593 123.365 122.820 -0.081 0.000 1.859 163 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 163 A C 2.098 179.555 177.584 -0.212 0.000 1.198 163 A CA 2.456 54.335 52.037 -0.264 0.000 0.629 163 A CB -0.703 18.101 19.000 -0.327 0.000 0.830 163 A HN 0.485 nan 8.150 nan 0.000 0.446 164 I N 0.445 120.920 120.570 -0.158 0.000 2.099 164 I HA -0.179 3.991 4.170 -0.000 0.000 0.239 164 I C -0.315 175.782 176.117 -0.033 0.000 1.066 164 I CA 1.853 63.087 61.300 -0.111 0.000 1.324 164 I CB -1.098 36.847 38.000 -0.091 0.000 1.037 164 I HN 0.299 nan 8.210 nan 0.000 0.401 165 P HA -0.156 nan 4.420 nan 0.000 0.218 165 P C 1.731 179.014 177.300 -0.028 0.000 1.149 165 P CA 1.939 65.016 63.100 -0.037 0.000 0.817 165 P CB -0.176 31.477 31.700 -0.078 0.000 0.785 166 S N 0.558 116.222 115.700 -0.060 0.000 2.383 166 S HA -0.157 4.313 4.470 -0.000 0.000 0.229 166 S C 2.246 176.780 174.600 -0.110 0.000 1.030 166 S CA 1.415 59.566 58.200 -0.080 0.000 1.002 166 S CB -1.409 61.716 63.200 -0.125 0.000 0.829 166 S HN 0.161 nan 8.310 nan 0.000 0.467 167 A N 1.710 124.435 122.820 -0.158 0.000 1.930 167 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 167 A C 2.182 179.655 177.584 -0.186 0.000 1.175 167 A CA 1.301 53.211 52.037 -0.211 0.000 0.627 167 A CB -1.075 17.752 19.000 -0.289 0.000 0.815 167 A HN 0.727 nan 8.150 nan 0.000 0.443 168 H N -0.129 118.866 119.070 -0.126 0.000 2.353 168 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 168 H C 2.094 177.430 175.328 0.014 0.000 1.090 168 H CA 1.776 57.766 56.048 -0.095 0.000 1.327 168 H CB -0.263 29.334 29.762 -0.276 0.000 1.383 168 H HN 0.415 nan 8.280 nan 0.000 0.508 169 L N 0.246 121.536 121.223 0.111 0.000 2.046 169 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 169 L C 2.976 179.871 176.870 0.042 0.000 1.077 169 L CA 1.002 55.905 54.840 0.106 0.000 0.747 169 L CB -0.534 41.567 42.059 0.069 0.000 0.896 169 L HN 0.202 nan 8.230 nan 0.000 0.432 170 A N 0.088 122.896 122.820 -0.020 0.000 1.940 170 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 170 A C 2.383 179.950 177.584 -0.029 0.000 1.176 170 A CA 1.802 53.807 52.037 -0.053 0.000 0.631 170 A CB -0.703 18.236 19.000 -0.102 0.000 0.814 170 A HN 0.415 nan 8.150 nan 0.000 0.446 171 A N -2.167 120.645 122.820 -0.014 0.000 2.235 171 A HA 0.396 4.716 4.320 -0.000 0.000 0.208 171 A C 1.735 179.343 177.584 0.040 0.000 1.172 171 A CA 1.336 53.375 52.037 0.002 0.000 0.786 171 A CB -0.797 18.194 19.000 -0.016 0.000 0.804 171 A HN 1.900 nan 8.150 nan 0.000 0.479 172 G N -2.208 106.628 108.800 0.059 0.000 2.184 172 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.206 172 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.206 172 G C 0.042 174.980 174.900 0.065 0.000 0.995 172 G CA -0.108 45.017 45.100 0.043 0.000 0.651 172 G HN 0.598 nan 8.290 nan 0.000 0.511 173 F N 3.156 123.108 119.950 0.004 0.000 2.578 173 F HA 0.510 5.037 4.527 -0.000 0.000 0.376 173 F C -1.520 174.262 175.800 -0.030 0.000 1.085 173 F CA -1.587 56.413 58.000 0.001 0.000 1.260 173 F CB 0.725 39.744 39.000 0.033 0.000 1.095 173 F HN -0.029 nan 8.300 nan 0.000 0.573 174 P HA -0.041 nan 4.420 nan 0.000 0.266 174 P C 0.583 177.792 177.300 -0.151 0.000 1.215 174 P CA -0.060 62.854 63.100 -0.311 0.000 0.763 174 P CB 0.756 32.213 31.700 -0.404 0.000 0.806 175 L N 4.508 125.697 121.223 -0.056 0.000 2.081 175 L HA -0.240 4.099 4.340 -0.000 0.000 0.212 175 L C 1.930 178.563 176.870 -0.395 0.000 1.080 175 L CA 2.581 57.387 54.840 -0.057 0.000 0.754 175 L CB -1.294 40.784 42.059 0.031 0.000 0.893 175 L HN 0.399 nan 8.230 nan 0.000 0.433 176 S N -1.985 113.407 115.700 -0.514 0.000 2.522 176 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 176 S C 1.451 175.759 174.600 -0.486 0.000 0.986 176 S CA 0.701 58.361 58.200 -0.900 0.000 0.929 176 S CB -0.567 62.394 63.200 -0.399 0.000 0.769 176 S HN 0.682 nan 8.310 nan 0.000 0.529 177 E N 1.162 121.212 120.200 -0.250 0.000 2.479 177 E HA 0.073 4.423 4.350 -0.000 0.000 0.193 177 E C 1.727 178.424 176.600 0.160 0.000 1.049 177 E CA 0.431 56.793 56.400 -0.063 0.000 0.870 177 E CB 0.338 29.914 29.700 -0.206 0.000 0.944 177 E HN 0.643 nan 8.360 nan 0.000 0.492 178 V N -2.350 117.619 119.914 0.092 0.000 2.871 178 V HA 0.251 4.371 4.120 -0.000 0.000 0.256 178 V C 0.861 176.977 176.094 0.037 0.000 1.082 178 V CA 0.964 63.310 62.300 0.077 0.000 1.105 178 V CB 0.008 31.855 31.823 0.040 0.000 0.713 178 V HN 0.162 nan 8.190 nan 0.000 0.473 179 G N 0.588 109.416 108.800 0.047 0.000 2.317 179 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 179 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 179 G C -0.686 174.310 174.900 0.159 0.000 1.287 179 G CA -0.728 44.422 45.100 0.085 0.000 0.850 179 G HN 0.754 nan 8.290 nan 0.000 0.515 180 R N 0.171 120.761 120.500 0.150 0.000 2.694 180 R HA 0.493 4.833 4.340 -0.000 0.000 0.268 180 R C -2.346 174.108 176.300 0.257 0.000 1.061 180 R CA -0.853 55.353 56.100 0.177 0.000 1.133 180 R CB 0.391 30.752 30.300 0.102 0.000 1.020 180 R HN 0.311 nan 8.270 nan 0.000 0.475 181 P HA 0.046 nan 4.420 nan 0.000 0.271 181 P C -0.747 176.532 177.300 -0.034 0.000 1.218 181 P CA -0.042 63.058 63.100 0.000 0.000 0.780 181 P CB 0.645 32.332 31.700 -0.022 0.000 0.901 182 L N 2.429 123.584 121.223 -0.112 0.000 2.295 182 L HA 0.309 4.649 4.340 -0.000 0.000 0.285 182 L C 1.160 177.999 176.870 -0.052 0.000 1.035 182 L CA -0.689 54.106 54.840 -0.074 0.000 0.806 182 L CB 0.947 42.952 42.059 -0.090 0.000 1.214 182 L HN 0.317 nan 8.230 nan 0.000 0.426 183 E N 1.063 121.242 120.200 -0.034 0.000 2.392 183 E HA -0.077 4.273 4.350 -0.000 0.000 0.259 183 E C 0.037 176.657 176.600 0.034 0.000 1.108 183 E CA -0.155 56.268 56.400 0.040 0.000 0.916 183 E CB 0.998 30.783 29.700 0.142 0.000 0.989 183 E HN 0.574 nan 8.360 nan 0.000 0.432 184 D N 0.638 121.124 120.400 0.144 0.000 2.149 184 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 184 D C 1.803 178.159 176.300 0.093 0.000 0.990 184 D CA 1.393 55.491 54.000 0.163 0.000 0.839 184 D CB 0.087 41.001 40.800 0.191 0.000 0.948 184 D HN 0.593 nan 8.370 nan 0.000 0.460 185 H N -0.018 119.068 119.070 0.026 0.000 2.521 185 H HA 0.056 4.611 4.556 -0.000 0.000 0.286 185 H C 1.043 176.373 175.328 0.004 0.000 1.034 185 H CA 0.994 57.049 56.048 0.011 0.000 1.278 185 H CB -0.320 29.448 29.762 0.009 0.000 1.386 185 H HN 0.365 nan 8.280 nan 0.000 0.567 186 E N 0.871 120.777 120.200 -0.489 0.000 2.478 186 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 186 E C 0.200 176.699 176.600 -0.169 0.000 1.045 186 E CA -0.103 56.080 56.400 -0.361 0.000 0.868 186 E CB 0.412 29.899 29.700 -0.354 0.000 0.885 186 E HN 0.474 nan 8.360 nan 0.000 0.505 187 I N 2.435 122.925 120.570 -0.133 0.000 2.308 187 I HA 0.036 4.206 4.170 -0.000 0.000 0.293 187 I C 0.067 176.130 176.117 -0.090 0.000 1.078 187 I CA -0.562 60.667 61.300 -0.118 0.000 1.292 187 I CB 0.918 38.818 38.000 -0.166 0.000 1.423 187 I HN -0.221 nan 8.210 nan 0.000 0.493 188 V N 6.899 126.770 119.914 -0.072 0.000 2.694 188 V HA 0.005 4.124 4.120 -0.000 0.000 0.306 188 V C 0.487 176.535 176.094 -0.076 0.000 1.054 188 V CA 0.320 62.592 62.300 -0.048 0.000 1.161 188 V CB 0.337 32.148 31.823 -0.020 0.000 0.916 188 V HN 0.619 nan 8.190 nan 0.000 0.490 189 R N 3.026 123.483 120.500 -0.072 0.000 2.750 189 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 189 R C -0.619 175.640 176.300 -0.070 0.000 0.972 189 R CA -0.623 55.383 56.100 -0.157 0.000 0.912 189 R CB 1.556 31.765 30.300 -0.153 0.000 1.187 189 R HN 0.591 nan 8.270 nan 0.000 0.464 190 F N -0.265 119.673 119.950 -0.020 0.000 2.380 190 F HA 0.506 5.033 4.527 -0.000 0.000 0.321 190 F C 0.063 175.855 175.800 -0.013 0.000 1.103 190 F CA -1.402 56.589 58.000 -0.015 0.000 1.067 190 F CB 0.566 39.556 39.000 -0.017 0.000 1.265 190 F HN 0.553 nan 8.300 nan 0.000 0.517 191 N N 1.387 120.267 118.700 0.300 0.000 2.414 191 N HA 0.298 5.038 4.740 -0.000 0.000 0.256 191 N C -0.782 174.887 175.510 0.266 0.000 1.029 191 N CA -0.941 52.220 53.050 0.185 0.000 0.948 191 N CB 0.991 39.539 38.487 0.103 0.000 1.102 191 N HN 0.513 nan 8.380 nan 0.000 0.496 192 R N 2.137 122.772 120.500 0.223 0.000 2.491 192 R HA 0.197 4.537 4.340 -0.000 0.000 0.283 192 R C -1.911 174.448 176.300 0.099 0.000 1.072 192 R CA -1.309 54.912 56.100 0.202 0.000 1.048 192 R CB 0.392 30.785 30.300 0.156 0.000 0.983 192 R HN 0.577 nan 8.270 nan 0.000 0.450 193 P HA 0.096 nan 4.420 nan 0.000 0.271 193 P C -1.070 176.251 177.300 0.036 0.000 1.226 193 P CA -0.227 62.895 63.100 0.036 0.000 0.765 193 P CB 1.039 32.748 31.700 0.014 0.000 0.835 194 A N 3.764 126.602 122.820 0.030 0.000 2.354 194 A HA 0.306 4.626 4.320 -0.000 0.000 0.269 194 A C 0.228 177.826 177.584 0.024 0.000 1.109 194 A CA -0.661 51.392 52.037 0.026 0.000 0.800 194 A CB 0.378 19.390 19.000 0.019 0.000 1.045 194 A HN 0.417 nan 8.150 nan 0.000 0.489 195 V N 4.211 124.142 119.914 0.028 0.000 2.403 195 V HA 0.079 4.198 4.120 -0.000 0.000 0.265 195 V C 0.886 176.990 176.094 0.017 0.000 1.034 195 V CA 0.429 62.745 62.300 0.027 0.000 1.036 195 V CB -0.735 31.110 31.823 0.036 0.000 1.032 195 V HN 1.067 nan 8.190 nan 0.000 0.478 196 E N 4.979 125.187 120.200 0.014 0.000 2.961 196 E HA 0.522 4.872 4.350 -0.000 0.000 0.254 196 E C -0.586 176.018 176.600 0.007 0.000 1.192 196 E CA -0.999 55.407 56.400 0.009 0.000 1.069 196 E CB 1.383 31.088 29.700 0.009 0.000 1.338 196 E HN 0.550 nan 8.360 nan 0.000 0.596 197 Q N 0.106 119.909 119.800 0.005 0.000 2.337 197 Q HA 0.261 4.600 4.340 -0.000 0.000 0.270 197 Q C -1.861 174.141 176.000 0.003 0.000 1.043 197 Q CA -0.702 55.103 55.803 0.003 0.000 0.794 197 Q CB 1.854 30.592 28.738 0.000 0.000 1.281 197 Q HN 0.467 nan 8.270 nan 0.000 0.446 198 D N 1.737 122.138 120.400 0.003 0.000 2.736 198 D HA 0.480 5.119 4.640 -0.000 0.000 0.243 198 D C 0.317 176.618 176.300 0.001 0.000 1.304 198 D CA 0.865 54.867 54.000 0.002 0.000 0.934 198 D CB 1.328 42.130 40.800 0.003 0.000 1.382 198 D HN 0.760 nan 8.370 nan 0.000 0.571 199 G N 4.069 112.869 108.800 -0.001 0.000 2.550 199 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.277 199 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.277 199 G C 0.487 175.385 174.900 -0.003 0.000 1.190 199 G CA 0.136 45.235 45.100 -0.002 0.000 0.971 199 G HN 0.530 nan 8.290 nan 0.000 0.559 200 E N 1.370 121.568 120.200 -0.004 0.000 2.499 200 E HA 0.471 4.821 4.350 -0.000 0.000 0.199 200 E C 0.919 177.516 176.600 -0.005 0.000 1.016 200 E CA 0.467 56.864 56.400 -0.006 0.000 0.933 200 E CB 0.198 29.894 29.700 -0.008 0.000 1.050 200 E HN 0.834 nan 8.360 nan 0.000 0.462 201 A N 1.474 124.293 122.820 -0.002 0.000 2.309 201 A HA 0.401 4.721 4.320 -0.000 0.000 0.290 201 A C 0.089 177.675 177.584 0.003 0.000 1.206 201 A CA -0.382 51.656 52.037 0.001 0.000 0.850 201 A CB 0.184 19.187 19.000 0.005 0.000 1.118 201 A HN 0.215 nan 8.150 nan 0.000 0.523 202 L N 3.075 124.299 121.223 0.002 0.000 2.367 202 L HA 0.358 4.698 4.340 -0.000 0.000 0.275 202 L C -0.550 176.327 176.870 0.012 0.000 1.129 202 L CA -0.423 54.420 54.840 0.005 0.000 0.839 202 L CB 1.051 43.111 42.059 0.002 0.000 1.133 202 L HN 0.402 nan 8.230 nan 0.000 0.453 203 V N 3.076 122.998 119.914 0.014 0.000 2.407 203 V HA 0.748 4.868 4.120 -0.000 0.000 0.291 203 V C 0.441 176.546 176.094 0.019 0.000 1.018 203 V CA -0.221 62.089 62.300 0.017 0.000 0.842 203 V CB 1.116 32.947 31.823 0.014 0.000 0.996 203 V HN 1.000 nan 8.190 nan 0.000 0.426 204 G N 3.450 112.263 108.800 0.023 0.000 3.137 204 G HA2 0.844 4.804 3.960 -0.000 0.000 0.196 204 G HA3 0.844 4.804 3.960 -0.000 0.000 0.196 204 G C -0.750 174.162 174.900 0.021 0.000 1.135 204 G CA 0.136 45.250 45.100 0.024 0.000 0.803 204 G HN 1.173 nan 8.290 nan 0.000 0.619 205 V N -2.598 117.327 119.914 0.018 0.000 3.159 205 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 205 V C -0.452 175.650 176.094 0.015 0.000 1.190 205 V CA -1.084 61.225 62.300 0.014 0.000 1.037 205 V CB 1.455 33.280 31.823 0.002 0.000 1.060 205 V HN 0.649 nan 8.190 nan 0.000 0.437 206 V N 3.031 122.955 119.914 0.017 0.000 2.421 206 V HA 0.187 4.307 4.120 -0.000 0.000 0.271 206 V C 1.724 177.818 176.094 0.001 0.000 1.031 206 V CA 0.970 63.282 62.300 0.019 0.000 1.032 206 V CB 0.345 32.181 31.823 0.022 0.000 1.009 206 V HN 1.225 nan 8.190 nan 0.000 0.477 207 S N 3.790 119.490 115.700 -0.000 0.000 2.436 207 S HA 0.359 4.829 4.470 -0.000 0.000 0.228 207 S C 0.701 175.292 174.600 -0.015 0.000 1.014 207 S CA 0.424 58.606 58.200 -0.030 0.000 0.950 207 S CB 0.222 63.371 63.200 -0.085 0.000 0.784 207 S HN 1.250 nan 8.310 nan 0.000 0.504 208 A N 0.440 123.269 122.820 0.014 0.000 2.605 208 A HA 0.605 4.925 4.320 -0.000 0.000 0.294 208 A C -1.380 176.067 177.584 -0.227 0.000 1.062 208 A CA -0.836 51.146 52.037 -0.092 0.000 0.682 208 A CB 0.660 19.615 19.000 -0.076 0.000 1.278 208 A HN 0.167 nan 8.150 nan 0.000 0.410 209 I N 2.024 122.387 120.570 -0.345 0.000 2.312 209 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 209 I C 0.025 175.638 176.117 -0.839 0.000 1.031 209 I CA -0.332 60.672 61.300 -0.493 0.000 1.293 209 I CB 0.877 38.664 38.000 -0.355 0.000 1.403 209 I HN 0.719 nan 8.210 nan 0.000 0.484 210 D N 6.900 126.786 120.400 -0.857 0.000 2.455 210 D HA 0.031 4.671 4.640 -0.000 0.000 0.234 210 D C 0.219 176.268 176.300 -0.418 0.000 1.224 210 D CA 0.021 53.503 54.000 -0.864 0.000 0.999 210 D CB 0.061 40.246 40.800 -1.025 0.000 1.072 210 D HN 0.251 nan 8.370 nan 0.000 0.514 211 H N 3.375 122.296 119.070 -0.249 0.000 2.615 211 H HA 0.173 4.729 4.556 -0.000 0.000 0.363 211 H C -1.383 173.641 175.328 -0.507 0.000 1.148 211 H CA -1.705 54.208 56.048 -0.225 0.000 1.401 211 H CB 0.670 30.342 29.762 -0.150 0.000 1.461 211 H HN 0.415 nan 8.280 nan 0.000 0.588 212 P HA 0.061 nan 4.420 nan 0.000 0.261 212 P C 0.430 177.561 177.300 -0.282 0.000 1.352 212 P CA 0.276 63.136 63.100 -0.400 0.000 0.891 212 P CB 0.036 31.457 31.700 -0.465 0.000 1.383 213 F N 0.247 120.231 119.950 0.055 0.000 2.569 213 F HA 0.329 4.856 4.527 -0.000 0.000 0.295 213 F C 1.930 177.580 175.800 -0.249 0.000 1.115 213 F CA 0.522 58.477 58.000 -0.074 0.000 1.450 213 F CB -1.184 37.724 39.000 -0.153 0.000 1.107 213 F HN 0.062 nan 8.300 nan 0.000 0.563 214 G N 1.058 109.661 108.800 -0.327 0.000 2.198 214 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 214 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 214 G C 0.061 174.739 174.900 -0.370 0.000 1.025 214 G CA -0.032 44.556 45.100 -0.853 0.000 0.769 214 G HN 0.306 nan 8.290 nan 0.000 0.507 215 N N -0.853 117.765 118.700 -0.137 0.000 2.424 215 N HA 0.444 5.184 4.740 -0.000 0.000 0.257 215 N C 0.141 175.598 175.510 -0.089 0.000 1.250 215 N CA -0.091 52.970 53.050 0.018 0.000 0.946 215 N CB 1.429 40.099 38.487 0.306 0.000 1.175 215 N HN 0.107 nan 8.380 nan 0.000 0.477 216 V N 1.591 121.536 119.914 0.052 0.000 2.350 216 V HA 0.235 4.354 4.120 -0.000 0.000 0.285 216 V C -0.799 175.426 176.094 0.219 0.000 1.014 216 V CA -0.786 61.529 62.300 0.025 0.000 0.831 216 V CB 0.467 32.277 31.823 -0.020 0.000 1.000 216 V HN 0.505 nan 8.190 nan 0.000 0.433 217 W N 3.406 124.666 121.300 -0.067 0.000 2.390 217 W HA 0.624 5.284 4.660 -0.000 0.000 0.312 217 W C 0.772 177.230 176.519 -0.101 0.000 1.123 217 W CA -0.938 56.351 57.345 -0.093 0.000 1.202 217 W CB 1.439 30.848 29.460 -0.085 0.000 1.251 217 W HN 0.643 nan 8.180 nan 0.000 0.511 218 T N -0.633 113.980 114.554 0.098 0.000 2.936 218 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 218 T C 0.819 175.512 174.700 -0.011 0.000 1.003 218 T CA -0.760 61.362 62.100 0.038 0.000 1.005 218 T CB 1.282 70.168 68.868 0.030 0.000 1.097 218 T HN 0.383 nan 8.240 nan 0.000 0.532 219 N N 0.107 118.803 118.700 -0.006 0.000 2.370 219 N HA 0.060 4.800 4.740 -0.000 0.000 0.198 219 N C -0.252 175.393 175.510 0.224 0.000 1.156 219 N CA -0.247 52.799 53.050 -0.006 0.000 0.839 219 N CB -0.612 37.865 38.487 -0.016 0.000 0.989 219 N HN 0.681 nan 8.380 nan 0.000 0.468 220 I N 1.546 122.246 120.570 0.216 0.000 2.301 220 I HA 0.070 4.240 4.170 -0.000 0.000 0.292 220 I C 0.290 176.528 176.117 0.202 0.000 1.046 220 I CA -0.630 60.776 61.300 0.177 0.000 1.282 220 I CB 0.153 38.188 38.000 0.057 0.000 1.409 220 I HN 0.086 nan 8.210 nan 0.000 0.484 221 H N 5.549 124.610 119.070 -0.015 0.000 2.551 221 H HA 0.188 4.744 4.556 -0.000 0.000 0.358 221 H C 1.381 176.545 175.328 -0.273 0.000 1.151 221 H CA 0.034 55.861 56.048 -0.369 0.000 1.374 221 H CB 0.963 30.464 29.762 -0.435 0.000 1.473 221 H HN 0.471 nan 8.280 nan 0.000 0.574 222 R N 1.318 121.378 120.500 -0.733 0.000 2.190 222 R HA -0.264 4.076 4.340 -0.000 0.000 0.255 222 R C 1.483 177.650 176.300 -0.222 0.000 1.143 222 R CA 2.677 58.483 56.100 -0.489 0.000 0.965 222 R CB -0.921 29.030 30.300 -0.582 0.000 0.889 222 R HN 0.880 nan 8.270 nan 0.000 0.448 223 T N -1.581 112.962 114.554 -0.017 0.000 2.821 223 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 223 T C 1.472 176.166 174.700 -0.011 0.000 1.046 223 T CA 1.322 63.441 62.100 0.033 0.000 1.139 223 T CB -0.324 68.598 68.868 0.090 0.000 0.871 223 T HN 0.255 nan 8.240 nan 0.000 0.454 224 D N 1.581 121.983 120.400 0.003 0.000 2.149 224 D HA -0.028 4.611 4.640 -0.000 0.000 0.198 224 D C 2.125 178.399 176.300 -0.043 0.000 0.990 224 D CA 0.943 54.935 54.000 -0.013 0.000 0.839 224 D CB -0.200 40.607 40.800 0.013 0.000 0.948 224 D HN 0.404 nan 8.370 nan 0.000 0.460 225 L N 0.523 121.699 121.223 -0.080 0.000 2.072 225 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 225 L C 0.889 177.701 176.870 -0.098 0.000 1.079 225 L CA 0.697 55.474 54.840 -0.105 0.000 0.752 225 L CB -0.270 41.688 42.059 -0.167 0.000 0.906 225 L HN -0.124 nan 8.230 nan 0.000 0.436 226 E N 0.454 120.595 120.200 -0.097 0.000 2.360 226 E HA -0.006 4.344 4.350 -0.000 0.000 0.269 226 E C 0.185 176.753 176.600 -0.053 0.000 1.022 226 E CA -0.188 56.166 56.400 -0.077 0.000 0.887 226 E CB 0.570 30.226 29.700 -0.073 0.000 0.990 226 E HN -0.061 nan 8.360 nan 0.000 0.426 227 K N 1.095 121.468 120.400 -0.045 0.000 3.193 227 K HA -0.274 4.045 4.320 -0.000 0.000 0.294 227 K C 0.398 176.979 176.600 -0.032 0.000 1.185 227 K CA 0.963 57.229 56.287 -0.034 0.000 0.866 227 K CB -1.533 30.949 32.500 -0.029 0.000 1.227 227 K HN 0.579 nan 8.250 nan 0.000 0.467 228 A N -0.640 122.156 122.820 -0.039 0.000 2.238 228 A HA 0.489 4.809 4.320 -0.000 0.000 0.210 228 A C 1.586 179.149 177.584 -0.036 0.000 1.179 228 A CA 0.973 52.990 52.037 -0.035 0.000 0.827 228 A CB 0.067 19.044 19.000 -0.038 0.000 0.856 228 A HN 1.028 nan 8.150 nan 0.000 0.488 229 G N -0.844 107.931 108.800 -0.042 0.000 2.160 229 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.251 229 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.251 229 G C -0.140 174.731 174.900 -0.048 0.000 1.008 229 G CA 0.393 45.469 45.100 -0.039 0.000 0.724 229 G HN 0.364 nan 8.290 nan 0.000 0.514 230 I N 1.732 122.261 120.570 -0.067 0.000 2.297 230 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 230 I C 1.054 177.094 176.117 -0.129 0.000 1.033 230 I CA 0.328 61.576 61.300 -0.086 0.000 1.253 230 I CB 1.300 39.245 38.000 -0.092 0.000 1.396 230 I HN 0.221 nan 8.210 nan 0.000 0.476 231 G N 3.754 112.487 108.800 -0.111 0.000 2.667 231 G HA2 0.283 4.243 3.960 -0.000 0.000 0.310 231 G HA3 0.283 4.243 3.960 -0.000 0.000 0.310 231 G C 0.054 174.870 174.900 -0.140 0.000 1.259 231 G CA -0.333 44.687 45.100 -0.134 0.000 1.019 231 G HN 0.451 nan 8.290 nan 0.000 0.496 232 Y N 0.258 120.537 120.300 -0.035 0.000 2.556 232 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 232 Y C 2.630 178.518 175.900 -0.020 0.000 1.149 232 Y CA 1.481 59.562 58.100 -0.031 0.000 1.329 232 Y CB 0.089 38.528 38.460 -0.035 0.000 0.975 232 Y HN 0.505 nan 8.280 nan 0.000 0.561 233 G N -0.753 108.106 108.800 0.099 0.000 2.683 233 G HA2 0.157 4.117 3.960 -0.000 0.000 0.213 233 G HA3 0.157 4.117 3.960 -0.000 0.000 0.213 233 G C 0.644 175.565 174.900 0.035 0.000 1.142 233 G CA 0.279 45.416 45.100 0.062 0.000 0.793 233 G HN 0.373 nan 8.290 nan 0.000 0.534 234 A N 0.889 123.715 122.820 0.011 0.000 2.492 234 A HA 0.498 4.818 4.320 -0.000 0.000 0.254 234 A C 0.420 178.009 177.584 0.008 0.000 1.091 234 A CA -0.378 51.658 52.037 -0.002 0.000 0.768 234 A CB 0.106 19.089 19.000 -0.028 0.000 1.028 234 A HN 0.378 nan 8.150 nan 0.000 0.498 235 R N 2.212 122.720 120.500 0.014 0.000 2.242 235 R HA 0.391 4.731 4.340 -0.000 0.000 0.334 235 R C -0.919 175.393 176.300 0.020 0.000 1.071 235 R CA 0.122 56.235 56.100 0.022 0.000 0.922 235 R CB 0.276 30.589 30.300 0.023 0.000 1.023 235 R HN 0.651 nan 8.270 nan 0.000 0.458 236 L N 2.811 124.051 121.223 0.029 0.000 2.334 236 L HA 0.534 4.874 4.340 -0.000 0.000 0.276 236 L C 0.219 177.119 176.870 0.050 0.000 1.014 236 L CA -0.883 53.975 54.840 0.029 0.000 0.815 236 L CB 1.874 43.946 42.059 0.021 0.000 1.268 236 L HN 0.432 nan 8.230 nan 0.000 0.428 237 R N 2.775 123.303 120.500 0.046 0.000 2.265 237 R HA 0.500 4.840 4.340 -0.000 0.000 0.328 237 R C -1.545 174.800 176.300 0.075 0.000 0.969 237 R CA -0.738 55.400 56.100 0.062 0.000 0.832 237 R CB 1.134 31.457 30.300 0.038 0.000 1.139 237 R HN 0.365 nan 8.270 nan 0.000 0.457 238 L N 4.431 125.729 121.223 0.126 0.000 2.294 238 L HA 0.443 4.782 4.340 -0.000 0.000 0.283 238 L C -1.028 175.964 176.870 0.203 0.000 1.015 238 L CA 0.010 54.934 54.840 0.139 0.000 0.831 238 L CB 1.766 43.906 42.059 0.135 0.000 1.217 238 L HN 0.583 nan 8.230 nan 0.000 0.420 239 T N 6.350 120.982 114.554 0.130 0.000 2.829 239 T HA 0.620 4.970 4.350 -0.000 0.000 0.282 239 T C -0.154 174.624 174.700 0.130 0.000 0.990 239 T CA -0.321 61.848 62.100 0.116 0.000 1.028 239 T CB 0.963 69.859 68.868 0.047 0.000 0.951 239 T HN 0.426 nan 8.240 nan 0.000 0.460 240 L N 2.561 123.882 121.223 0.164 0.000 2.346 240 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 240 L C 0.517 177.443 176.870 0.093 0.000 1.006 240 L CA -0.658 54.269 54.840 0.144 0.000 0.817 240 L CB 1.507 43.701 42.059 0.225 0.000 1.272 240 L HN 0.683 nan 8.230 nan 0.000 0.421 241 D N 2.324 122.765 120.400 0.068 0.000 3.059 241 D HA -0.192 4.448 4.640 -0.000 0.000 0.220 241 D C 1.065 177.383 176.300 0.030 0.000 1.169 241 D CA 1.582 55.611 54.000 0.048 0.000 0.902 241 D CB -0.642 40.191 40.800 0.055 0.000 1.116 241 D HN 1.094 nan 8.370 nan 0.000 0.417 242 G N -2.420 106.397 108.800 0.028 0.000 2.155 242 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 242 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 242 G C 0.964 175.864 174.900 -0.001 0.000 0.983 242 G CA 0.988 46.096 45.100 0.013 0.000 0.676 242 G HN 0.907 nan 8.290 nan 0.000 0.528 243 V N -0.771 119.138 119.914 -0.007 0.000 3.279 243 V HA 0.361 4.481 4.120 -0.000 0.000 0.213 243 V C 1.306 177.352 176.094 -0.079 0.000 1.335 243 V CA 0.405 62.682 62.300 -0.037 0.000 1.317 243 V CB 0.032 31.833 31.823 -0.036 0.000 1.209 243 V HN 0.219 nan 8.190 nan 0.000 0.525 244 L N 4.577 125.750 121.223 -0.084 0.000 2.278 244 L HA 0.374 4.714 4.340 -0.000 0.000 0.287 244 L C -2.493 174.209 176.870 -0.279 0.000 1.072 244 L CA -1.186 53.520 54.840 -0.223 0.000 0.819 244 L CB 1.118 43.062 42.059 -0.191 0.000 1.176 244 L HN 0.211 nan 8.230 nan 0.000 0.435 245 P HA 0.458 nan 4.420 nan 0.000 0.298 245 P C -1.279 175.667 177.300 -0.589 0.000 1.314 245 P CA -0.410 62.510 63.100 -0.300 0.000 0.854 245 P CB 1.345 32.938 31.700 -0.179 0.000 1.019 246 F N 0.162 120.119 119.950 0.013 0.000 2.588 246 F HA 0.511 5.038 4.527 -0.000 0.000 0.314 246 F C 0.561 176.380 175.800 0.032 0.000 1.069 246 F CA -0.619 57.400 58.000 0.033 0.000 0.931 246 F CB 2.594 41.629 39.000 0.057 0.000 1.260 246 F HN 0.181 nan 8.300 nan 0.000 0.465 247 E N 1.252 121.589 120.200 0.227 0.000 2.292 247 E HA 0.826 5.176 4.350 -0.000 0.000 0.272 247 E C -1.364 175.314 176.600 0.130 0.000 0.881 247 E CA -1.041 55.441 56.400 0.137 0.000 0.754 247 E CB 2.647 32.395 29.700 0.079 0.000 1.201 247 E HN 0.757 nan 8.360 nan 0.000 0.425 248 A N 3.035 125.915 122.820 0.101 0.000 2.549 248 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 248 A C -2.951 174.673 177.584 0.066 0.000 1.034 248 A CA -1.202 50.886 52.037 0.086 0.000 0.655 248 A CB 1.194 20.255 19.000 0.101 0.000 1.299 248 A HN 0.333 nan 8.150 nan 0.000 0.427 249 P HA 0.417 nan 4.420 nan 0.000 0.274 249 P C -0.439 176.900 177.300 0.064 0.000 1.231 249 P CA -0.326 62.805 63.100 0.053 0.000 0.790 249 P CB 0.485 32.217 31.700 0.053 0.000 0.951 250 L N 2.820 124.073 121.223 0.050 0.000 2.477 250 L HA 0.248 4.588 4.340 -0.000 0.000 0.272 250 L C 0.288 177.273 176.870 0.191 0.000 1.157 250 L CA 1.102 55.979 54.840 0.062 0.000 0.889 250 L CB -0.654 41.367 42.059 -0.064 0.000 1.158 250 L HN 0.542 nan 8.230 nan 0.000 0.473 251 T N 2.092 116.777 114.554 0.219 0.000 2.916 251 T HA 0.567 4.917 4.350 -0.000 0.000 0.292 251 T C -2.145 172.684 174.700 0.215 0.000 1.055 251 T CA -1.745 60.478 62.100 0.204 0.000 1.009 251 T CB 1.598 70.506 68.868 0.068 0.000 1.118 251 T HN 0.313 nan 8.240 nan 0.000 0.497 252 P HA 0.110 nan 4.420 nan 0.000 0.218 252 P C 0.549 177.756 177.300 -0.156 0.000 1.149 252 P CA 0.969 64.000 63.100 -0.116 0.000 0.817 252 P CB 0.186 31.701 31.700 -0.307 0.000 0.785 253 T N -3.901 110.511 114.554 -0.237 0.000 2.731 253 T HA 0.370 4.719 4.350 -0.000 0.000 0.300 253 T C -0.041 174.381 174.700 -0.462 0.000 1.283 253 T CA -0.590 61.217 62.100 -0.488 0.000 1.005 253 T CB -0.011 68.676 68.868 -0.302 0.000 1.420 253 T HN -0.337 nan 8.240 nan 0.000 0.503 254 F N 1.131 120.917 119.950 -0.274 0.000 2.146 254 F HA 0.184 4.711 4.527 -0.000 0.000 0.298 254 F C 2.751 178.471 175.800 -0.133 0.000 1.096 254 F CA 1.083 58.934 58.000 -0.249 0.000 1.275 254 F CB -0.844 37.993 39.000 -0.270 0.000 1.008 254 F HN 0.620 nan 8.300 nan 0.000 0.480 255 A N -0.139 122.727 122.820 0.076 0.000 2.121 255 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 255 A C 1.703 179.292 177.584 0.008 0.000 1.154 255 A CA 1.541 53.598 52.037 0.033 0.000 0.679 255 A CB -0.768 18.244 19.000 0.019 0.000 0.795 255 A HN 0.273 nan 8.150 nan 0.000 0.458 256 D N 0.355 120.747 120.400 -0.013 0.000 2.263 256 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 256 D C 1.974 178.280 176.300 0.011 0.000 0.971 256 D CA 1.161 55.154 54.000 -0.012 0.000 0.867 256 D CB -0.246 40.537 40.800 -0.028 0.000 0.929 256 D HN 0.477 nan 8.370 nan 0.000 0.492 257 A N 0.206 123.039 122.820 0.023 0.000 2.172 257 A HA 0.258 4.578 4.320 -0.000 0.000 0.216 257 A C 1.669 179.273 177.584 0.034 0.000 1.154 257 A CA 1.621 53.681 52.037 0.039 0.000 0.701 257 A CB -0.368 18.664 19.000 0.055 0.000 0.789 257 A HN 0.342 nan 8.150 nan 0.000 0.465 258 G N -0.637 108.177 108.800 0.024 0.000 2.650 258 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 258 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 258 G C -0.099 174.813 174.900 0.020 0.000 1.263 258 G CA 0.067 45.179 45.100 0.020 0.000 0.960 258 G HN 0.602 nan 8.290 nan 0.000 0.548 259 E N 0.518 120.731 120.200 0.022 0.000 2.418 259 E HA 0.382 4.732 4.350 -0.000 0.000 0.261 259 E C 0.587 177.198 176.600 0.018 0.000 1.070 259 E CA -0.101 56.310 56.400 0.018 0.000 0.931 259 E CB 0.679 30.391 29.700 0.021 0.000 0.954 259 E HN 0.447 nan 8.360 nan 0.000 0.439 260 I N 1.862 122.438 120.570 0.010 0.000 2.752 260 I HA -0.077 4.093 4.170 -0.000 0.000 0.289 260 I C 1.482 177.606 176.117 0.011 0.000 1.197 260 I CA 1.455 62.757 61.300 0.004 0.000 1.432 260 I CB 0.052 38.050 38.000 -0.003 0.000 1.359 260 I HN 0.893 nan 8.210 nan 0.000 0.571 261 G N 3.839 112.645 108.800 0.010 0.000 2.232 261 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 261 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 261 G C 0.303 175.230 174.900 0.046 0.000 0.996 261 G CA -0.503 44.610 45.100 0.021 0.000 0.626 261 G HN 0.541 nan 8.290 nan 0.000 0.509 262 N N 0.925 119.655 118.700 0.050 0.000 2.444 262 N HA 0.426 5.166 4.740 -0.000 0.000 0.255 262 N C 0.607 176.168 175.510 0.085 0.000 1.255 262 N CA -0.184 52.908 53.050 0.070 0.000 0.933 262 N CB 0.447 38.970 38.487 0.059 0.000 1.143 262 N HN 0.181 nan 8.380 nan 0.000 0.453 263 I N 0.929 121.565 120.570 0.110 0.000 2.441 263 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 263 I C 0.395 176.577 176.117 0.109 0.000 1.049 263 I CA -0.638 60.735 61.300 0.122 0.000 1.381 263 I CB 0.065 38.171 38.000 0.176 0.000 1.409 263 I HN 0.393 nan 8.210 nan 0.000 0.523 264 A N 8.083 130.976 122.820 0.121 0.000 2.304 264 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 264 A C -0.447 177.276 177.584 0.231 0.000 1.187 264 A CA -0.529 51.590 52.037 0.138 0.000 0.810 264 A CB 0.737 19.780 19.000 0.072 0.000 1.183 264 A HN 0.628 nan 8.150 nan 0.000 0.487 265 I N 3.486 124.172 120.570 0.193 0.000 2.336 265 I HA 0.540 4.709 4.170 -0.000 0.000 0.292 265 I C -0.328 175.927 176.117 0.230 0.000 0.991 265 I CA -0.378 61.026 61.300 0.174 0.000 1.227 265 I CB 0.860 38.906 38.000 0.077 0.000 1.366 265 I HN 0.830 nan 8.210 nan 0.000 0.466 266 Y N 4.145 124.422 120.300 -0.037 0.000 2.744 266 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 266 Y C -1.806 174.045 175.900 -0.082 0.000 1.263 266 Y CA -1.468 56.598 58.100 -0.057 0.000 1.065 266 Y CB 1.089 39.464 38.460 -0.142 0.000 1.306 266 Y HN 0.186 nan 8.280 nan 0.000 0.459 267 L N 3.622 124.804 121.223 -0.069 0.000 2.272 267 L HA 0.367 4.706 4.340 -0.000 0.000 0.289 267 L C -0.449 176.344 176.870 -0.129 0.000 1.032 267 L CA -0.747 53.968 54.840 -0.209 0.000 0.810 267 L CB 1.046 43.030 42.059 -0.126 0.000 1.205 267 L HN 0.817 nan 8.230 nan 0.000 0.422 268 N N 0.727 119.233 118.700 -0.323 0.000 2.322 268 N HA 0.004 4.744 4.740 -0.000 0.000 0.270 268 N C 0.918 176.359 175.510 -0.114 0.000 1.286 268 N CA -0.141 52.821 53.050 -0.147 0.000 0.948 268 N CB 0.292 38.465 38.487 -0.525 0.000 1.164 268 N HN 0.492 nan 8.380 nan 0.000 0.551 269 S N -1.856 113.827 115.700 -0.028 0.000 2.555 269 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 269 S C 0.897 175.493 174.600 -0.007 0.000 0.978 269 S CA 0.030 58.243 58.200 0.022 0.000 0.934 269 S CB -0.252 63.019 63.200 0.118 0.000 0.766 269 S HN 0.484 nan 8.310 nan 0.000 0.533 270 R N 0.572 120.999 120.500 -0.121 0.000 2.334 270 R HA 0.354 4.694 4.340 -0.000 0.000 0.216 270 R C 1.584 177.861 176.300 -0.039 0.000 0.905 270 R CA 0.490 56.572 56.100 -0.031 0.000 1.064 270 R CB -0.706 29.551 30.300 -0.070 0.000 1.046 270 R HN 0.607 nan 8.270 nan 0.000 0.508 271 G N 0.214 108.893 108.800 -0.202 0.000 2.179 271 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 271 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 271 G C -0.397 174.064 174.900 -0.732 0.000 0.990 271 G CA -0.350 44.469 45.100 -0.467 0.000 0.646 271 G HN 0.299 nan 8.290 nan 0.000 0.517 272 Y N -0.707 119.337 120.300 -0.427 0.000 2.446 272 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 272 Y C 0.625 176.273 175.900 -0.420 0.000 1.055 272 Y CA -1.227 56.644 58.100 -0.381 0.000 1.101 272 Y CB 1.571 39.857 38.460 -0.291 0.000 1.221 272 Y HN 0.182 nan 8.280 nan 0.000 0.460 273 L N 2.695 123.815 121.223 -0.172 0.000 2.601 273 L HA 0.132 4.471 4.340 -0.000 0.000 0.277 273 L C -0.366 176.358 176.870 -0.243 0.000 1.219 273 L CA 1.192 55.898 54.840 -0.224 0.000 0.915 273 L CB -0.257 41.723 42.059 -0.132 0.000 1.160 273 L HN 0.668 nan 8.230 nan 0.000 0.494 274 S N 5.119 120.556 115.700 -0.438 0.000 2.685 274 S HA 0.725 5.195 4.470 -0.000 0.000 0.282 274 S C -1.067 173.365 174.600 -0.279 0.000 1.159 274 S CA -0.623 57.345 58.200 -0.387 0.000 0.833 274 S CB 1.802 64.623 63.200 -0.633 0.000 1.151 274 S HN 0.694 nan 8.310 nan 0.000 0.485 275 I N 0.450 121.024 120.570 0.006 0.000 2.722 275 I HA 0.803 4.973 4.170 -0.000 0.000 0.295 275 I C -1.366 174.896 176.117 0.242 0.000 1.161 275 I CA -0.460 60.911 61.300 0.119 0.000 1.032 275 I CB 1.561 39.505 38.000 -0.093 0.000 1.244 275 I HN 0.873 nan 8.210 nan 0.000 0.421 276 A N 6.683 129.679 122.820 0.293 0.000 2.593 276 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 276 A C -1.297 176.350 177.584 0.107 0.000 1.126 276 A CA -0.841 51.323 52.037 0.212 0.000 0.695 276 A CB 1.784 21.009 19.000 0.376 0.000 1.290 276 A HN 0.727 nan 8.150 nan 0.000 0.414 277 R N 0.531 121.057 120.500 0.044 0.000 2.536 277 R HA 0.314 4.653 4.340 -0.000 0.000 0.279 277 R C -0.628 175.676 176.300 0.007 0.000 1.001 277 R CA -0.837 55.282 56.100 0.032 0.000 1.027 277 R CB 0.831 31.130 30.300 -0.001 0.000 1.096 277 R HN 0.720 nan 8.270 nan 0.000 0.502 278 N N 1.262 119.975 118.700 0.022 0.000 2.431 278 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 278 N C -0.142 175.330 175.510 -0.063 0.000 1.184 278 N CA 0.649 53.699 53.050 0.001 0.000 0.943 278 N CB 0.640 39.147 38.487 0.032 0.000 1.080 278 N HN 0.738 nan 8.380 nan 0.000 0.477 279 A N 1.971 124.699 122.820 -0.152 0.000 2.624 279 A HA 0.065 4.385 4.320 -0.000 0.000 0.302 279 A C 0.185 177.716 177.584 -0.088 0.000 1.504 279 A CA 1.385 53.334 52.037 -0.148 0.000 0.804 279 A CB -1.913 17.030 19.000 -0.096 0.000 1.020 279 A HN 1.179 nan 8.150 nan 0.000 0.444 280 A N -1.026 121.739 122.820 -0.092 0.000 2.606 280 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 280 A C -0.013 177.527 177.584 -0.073 0.000 1.082 280 A CA 0.466 52.469 52.037 -0.057 0.000 0.685 280 A CB 0.568 19.545 19.000 -0.038 0.000 1.284 280 A HN 1.625 nan 8.150 nan 0.000 0.408 281 S N 0.198 115.857 115.700 -0.068 0.000 2.465 281 S HA 0.360 4.830 4.470 -0.000 0.000 0.279 281 S C 0.839 175.331 174.600 -0.180 0.000 1.201 281 S CA -0.422 57.693 58.200 -0.141 0.000 1.053 281 S CB 0.285 63.422 63.200 -0.105 0.000 0.953 281 S HN 1.177 nan 8.310 nan 0.000 0.488 282 L N 6.889 128.001 121.223 -0.186 0.000 2.084 282 L HA 0.304 4.643 4.340 -0.000 0.000 0.202 282 L C 2.368 179.143 176.870 -0.159 0.000 1.074 282 L CA 2.236 56.989 54.840 -0.146 0.000 0.757 282 L CB -1.186 40.821 42.059 -0.088 0.000 0.918 282 L HN 0.773 nan 8.230 nan 0.000 0.444 283 A N -1.075 121.598 122.820 -0.245 0.000 1.902 283 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 283 A C 2.100 179.617 177.584 -0.112 0.000 1.181 283 A CA 1.871 53.800 52.037 -0.180 0.000 0.623 283 A CB -1.025 17.812 19.000 -0.272 0.000 0.818 283 A HN 0.556 nan 8.150 nan 0.000 0.443 284 Y N -0.018 120.229 120.300 -0.089 0.000 2.163 284 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 284 Y C -0.154 175.625 175.900 -0.201 0.000 1.136 284 Y CA 1.045 59.040 58.100 -0.175 0.000 1.147 284 Y CB -2.073 36.296 38.460 -0.151 0.000 0.987 284 Y HN 0.305 nan 8.280 nan 0.000 0.509 285 P HA -0.135 nan 4.420 nan 0.000 0.218 285 P C 0.726 178.127 177.300 0.168 0.000 1.149 285 P CA 1.607 64.693 63.100 -0.022 0.000 0.817 285 P CB -0.137 31.426 31.700 -0.228 0.000 0.785 286 Y N -2.484 117.945 120.300 0.215 0.000 2.457 286 Y HA 0.150 4.700 4.550 -0.000 0.000 0.263 286 Y C 0.666 176.751 175.900 0.309 0.000 1.164 286 Y CA -0.701 57.545 58.100 0.242 0.000 1.274 286 Y CB -1.406 37.174 38.460 0.200 0.000 1.097 286 Y HN 0.160 nan 8.280 nan 0.000 0.523 287 H N -0.422 118.786 119.070 0.229 0.000 2.756 287 H HA -0.157 4.399 4.556 -0.000 0.000 0.315 287 H C -0.245 175.180 175.328 0.161 0.000 1.210 287 H CA 0.311 56.465 56.048 0.177 0.000 1.150 287 H CB -1.621 28.223 29.762 0.136 0.000 1.463 287 H HN 0.234 nan 8.280 nan 0.000 0.427 288 L N 1.117 122.469 121.223 0.215 0.000 2.395 288 L HA 0.323 4.663 4.340 -0.000 0.000 0.269 288 L C 0.757 177.692 176.870 0.107 0.000 1.133 288 L CA 0.307 55.242 54.840 0.157 0.000 0.812 288 L CB 0.892 43.036 42.059 0.142 0.000 1.125 288 L HN 0.103 nan 8.230 nan 0.000 0.452 289 K N 1.887 122.338 120.400 0.085 0.000 2.508 289 K HA 0.280 4.600 4.320 -0.000 0.000 0.260 289 K C -0.940 175.679 176.600 0.032 0.000 0.949 289 K CA -1.006 55.319 56.287 0.063 0.000 0.834 289 K CB 2.332 34.876 32.500 0.073 0.000 1.365 289 K HN 0.448 nan 8.250 nan 0.000 0.437 290 E N 0.581 120.787 120.200 0.010 0.000 2.568 290 E HA -0.117 4.233 4.350 -0.000 0.000 0.262 290 E C 0.662 177.264 176.600 0.004 0.000 0.961 290 E CA 2.056 58.452 56.400 -0.006 0.000 0.945 290 E CB 0.287 29.975 29.700 -0.021 0.000 0.924 290 E HN 0.823 nan 8.360 nan 0.000 0.467 291 G N 3.754 112.552 108.800 -0.002 0.000 2.217 291 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.246 291 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.246 291 G C 0.557 175.465 174.900 0.013 0.000 0.990 291 G CA 0.365 45.465 45.100 -0.000 0.000 0.627 291 G HN 0.523 nan 8.290 nan 0.000 0.522 292 M N 2.200 121.815 119.600 0.024 0.000 2.252 292 M HA 0.360 4.839 4.480 -0.000 0.000 0.333 292 M C 1.494 177.812 176.300 0.031 0.000 1.111 292 M CA 0.635 55.955 55.300 0.034 0.000 1.140 292 M CB 0.622 33.253 32.600 0.050 0.000 1.538 292 M HN 0.596 nan 8.290 nan 0.000 0.448 293 S N 1.696 117.415 115.700 0.032 0.000 2.579 293 S HA 0.624 5.094 4.470 -0.000 0.000 0.275 293 S C -0.371 174.254 174.600 0.041 0.000 1.345 293 S CA -0.815 57.403 58.200 0.030 0.000 1.031 293 S CB 0.928 64.144 63.200 0.026 0.000 0.892 293 S HN 0.786 nan 8.310 nan 0.000 0.529 294 A N 1.918 124.761 122.820 0.037 0.000 2.427 294 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 294 A C -0.383 177.224 177.584 0.038 0.000 1.036 294 A CA -0.900 51.164 52.037 0.045 0.000 0.701 294 A CB 1.362 20.386 19.000 0.040 0.000 1.250 294 A HN 0.939 nan 8.150 nan 0.000 0.412 295 R N 1.755 122.282 120.500 0.044 0.000 2.575 295 R HA 0.700 5.040 4.340 -0.000 0.000 0.293 295 R C -2.240 174.083 176.300 0.038 0.000 0.983 295 R CA -0.378 55.742 56.100 0.034 0.000 0.887 295 R CB 2.100 32.419 30.300 0.031 0.000 1.184 295 R HN 0.679 nan 8.270 nan 0.000 0.445 296 V N 4.621 124.550 119.914 0.025 0.000 2.709 296 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 296 V C -1.319 174.782 176.094 0.012 0.000 1.062 296 V CA -0.289 62.024 62.300 0.021 0.000 0.901 296 V CB 1.926 33.754 31.823 0.008 0.000 1.003 296 V HN 0.965 nan 8.190 nan 0.000 0.425 297 E N 5.618 125.826 120.200 0.014 0.000 2.356 297 E HA 0.771 5.121 4.350 -0.000 0.000 0.275 297 E C -0.559 176.045 176.600 0.006 0.000 0.904 297 E CA -0.746 55.658 56.400 0.006 0.000 0.757 297 E CB 2.267 31.971 29.700 0.008 0.000 1.232 297 E HN 0.836 nan 8.360 nan 0.000 0.442 298 A N 0.000 122.819 122.820 -0.001 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 298 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486