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 2c5b_1_A 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 0.000 176.299 176.300 -0.001 0.000 0.893 8 R CA 0.000 56.102 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 P HA 0.204 nan 4.420 nan 0.000 0.268 9 P C -0.344 176.934 177.300 -0.036 0.000 1.204 9 P CA 0.097 63.177 63.100 -0.033 0.000 0.768 9 P CB 1.120 32.793 31.700 -0.044 0.000 0.842 10 I N 2.936 123.476 120.570 -0.050 0.000 2.509 10 I HA 0.377 4.546 4.170 -0.002 0.000 0.293 10 I C 0.143 176.169 176.117 -0.151 0.000 1.020 10 I CA -0.913 60.357 61.300 -0.050 0.000 1.088 10 I CB 1.766 39.792 38.000 0.044 0.000 1.267 10 I HN 0.176 nan 8.210 nan 0.000 0.430 11 I N 5.380 125.855 120.570 -0.159 0.000 2.389 11 I HA 0.520 4.688 4.170 -0.002 0.000 0.288 11 I C 0.027 176.045 176.117 -0.165 0.000 0.999 11 I CA -0.570 60.597 61.300 -0.222 0.000 1.129 11 I CB 1.767 39.627 38.000 -0.233 0.000 1.288 11 I HN 0.555 nan 8.210 nan 0.000 0.444 12 A N 6.822 129.469 122.820 -0.289 0.000 2.252 12 A HA 0.569 4.888 4.320 -0.002 0.000 0.309 12 A C -0.987 176.646 177.584 0.081 0.000 1.285 12 A CA -0.185 51.754 52.037 -0.162 0.000 0.900 12 A CB 0.237 18.959 19.000 -0.464 0.000 1.157 12 A HN 0.517 nan 8.150 nan 0.000 0.536 13 F N 4.400 124.334 119.950 -0.026 0.000 2.426 13 F HA 0.602 5.127 4.527 -0.002 0.000 0.348 13 F C -0.385 175.381 175.800 -0.057 0.000 1.124 13 F CA -1.687 56.327 58.000 0.023 0.000 1.008 13 F CB 1.696 40.759 39.000 0.105 0.000 1.139 13 F HN 0.476 nan 8.300 nan 0.000 0.452 14 M N 6.732 126.303 119.600 -0.048 0.000 2.190 14 M HA 0.440 4.919 4.480 -0.002 0.000 0.312 14 M C -1.159 174.982 176.300 -0.265 0.000 0.990 14 M CA 0.016 55.159 55.300 -0.262 0.000 0.927 14 M CB 1.144 33.736 32.600 -0.013 0.000 1.571 14 M HN 0.752 nan 8.290 nan 0.000 0.427 15 S N 2.900 118.371 115.700 -0.382 0.000 2.794 15 S HA 0.642 5.111 4.470 -0.002 0.000 0.299 15 S C -0.345 174.224 174.600 -0.053 0.000 1.179 15 S CA -0.438 57.689 58.200 -0.122 0.000 0.838 15 S CB 1.719 64.846 63.200 -0.121 0.000 1.206 15 S HN 0.669 nan 8.310 nan 0.000 0.523 16 D N 0.012 120.411 120.400 -0.001 0.000 2.424 16 D HA 0.188 4.826 4.640 -0.002 0.000 0.220 16 D C 1.245 177.511 176.300 -0.057 0.000 1.150 16 D CA -0.228 53.740 54.000 -0.053 0.000 0.831 16 D CB -0.493 40.244 40.800 -0.106 0.000 0.981 16 D HN 0.471 nan 8.370 nan 0.000 0.500 17 L N 0.118 121.341 121.223 -0.000 0.000 2.376 17 L HA 0.211 4.549 4.340 -0.002 0.000 0.219 17 L C 1.409 178.239 176.870 -0.067 0.000 1.133 17 L CA 0.608 55.433 54.840 -0.026 0.000 0.816 17 L CB -0.846 41.228 42.059 0.025 0.000 0.933 17 L HN 0.313 nan 8.230 nan 0.000 0.449 18 G N 0.429 109.201 108.800 -0.046 0.000 2.829 18 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.628 18 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.628 18 G C 0.337 175.186 174.900 -0.085 0.000 1.412 18 G CA -0.094 44.971 45.100 -0.059 0.000 0.864 18 G HN 0.238 nan 8.290 nan 0.000 0.544 19 T N -3.585 110.927 114.554 -0.069 0.000 3.132 19 T HA 0.410 4.759 4.350 -0.002 0.000 0.274 19 T C 1.766 176.432 174.700 -0.056 0.000 1.011 19 T CA 1.266 63.324 62.100 -0.070 0.000 0.899 19 T CB 0.243 69.085 68.868 -0.043 0.000 1.089 19 T HN 1.608 nan 8.240 nan 0.000 0.543 20 T N -0.842 113.678 114.554 -0.057 0.000 3.037 20 T HA 0.148 4.497 4.350 -0.002 0.000 0.252 20 T C 0.534 175.209 174.700 -0.042 0.000 1.073 20 T CA 0.198 62.269 62.100 -0.048 0.000 1.091 20 T CB -0.005 68.832 68.868 -0.051 0.000 0.935 20 T HN 0.589 nan 8.240 nan 0.000 0.488 21 D N 1.215 121.588 120.400 -0.046 0.000 2.687 21 D HA 0.155 4.794 4.640 -0.002 0.000 0.264 21 D C -0.237 176.047 176.300 -0.026 0.000 1.091 21 D CA -0.471 53.507 54.000 -0.036 0.000 1.123 21 D CB 0.882 41.654 40.800 -0.046 0.000 1.407 21 D HN 0.113 nan 8.370 nan 0.000 0.591 22 D N -0.794 119.602 120.400 -0.007 0.000 2.340 22 D HA -0.020 4.619 4.640 -0.002 0.000 0.220 22 D C 1.099 177.435 176.300 0.060 0.000 1.039 22 D CA -0.050 53.962 54.000 0.020 0.000 0.866 22 D CB -0.013 40.805 40.800 0.030 0.000 0.913 22 D HN 0.184 nan 8.370 nan 0.000 0.523 23 S N 0.372 116.102 115.700 0.050 0.000 2.368 23 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 23 S C 2.168 176.934 174.600 0.276 0.000 1.044 23 S CA 1.213 59.508 58.200 0.158 0.000 1.062 23 S CB -0.406 62.790 63.200 -0.006 0.000 0.931 23 S HN 0.230 nan 8.310 nan 0.000 0.440 24 V N 1.828 121.811 119.914 0.115 0.000 2.515 24 V HA -0.168 3.951 4.120 -0.002 0.000 0.250 24 V C 2.581 178.757 176.094 0.136 0.000 1.058 24 V CA 1.517 63.875 62.300 0.096 0.000 1.064 24 V CB -1.186 30.471 31.823 -0.278 0.000 0.675 24 V HN 0.554 nan 8.190 nan 0.000 0.461 25 A N -0.711 122.161 122.820 0.087 0.000 1.933 25 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 25 A C 2.171 179.812 177.584 0.096 0.000 1.175 25 A CA 1.821 53.911 52.037 0.088 0.000 0.628 25 A CB -0.363 18.674 19.000 0.061 0.000 0.814 25 A HN 0.646 nan 8.150 nan 0.000 0.444 26 Q N -0.750 119.118 119.800 0.113 0.000 2.016 26 Q HA -0.179 4.160 4.340 -0.002 0.000 0.200 26 Q C 2.401 178.411 176.000 0.017 0.000 0.978 26 Q CA 1.734 57.587 55.803 0.083 0.000 0.833 26 Q CB -0.537 28.289 28.738 0.148 0.000 0.895 26 Q HN 0.767 nan 8.270 nan 0.000 0.427 27 C N 1.424 120.730 119.300 0.010 0.000 2.398 27 C HA -0.152 4.307 4.460 -0.002 0.000 0.276 27 C C 2.467 177.372 174.990 -0.141 0.000 1.222 27 C CA 0.717 59.666 59.018 -0.114 0.000 1.746 27 C CB -0.875 26.821 27.740 -0.073 0.000 2.039 27 C HN 0.456 nan 8.230 nan 0.000 0.470 28 K N 0.713 121.091 120.400 -0.036 0.000 2.044 28 K HA -0.135 4.184 4.320 -0.002 0.000 0.210 28 K C 2.312 178.945 176.600 0.054 0.000 1.049 28 K CA 1.876 58.153 56.287 -0.018 0.000 0.927 28 K CB -0.683 31.901 32.500 0.139 0.000 0.713 28 K HN 0.640 nan 8.250 nan 0.000 0.443 29 G N 1.504 110.357 108.800 0.089 0.000 2.418 29 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.217 29 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.217 29 G C 1.523 176.440 174.900 0.029 0.000 1.158 29 G CA 0.587 45.750 45.100 0.105 0.000 0.771 29 G HN 0.116 nan 8.290 nan 0.000 0.545 30 L N -0.371 120.819 121.223 -0.055 0.000 2.141 30 L HA 0.029 4.368 4.340 -0.002 0.000 0.209 30 L C 3.036 179.803 176.870 -0.171 0.000 1.094 30 L CA 0.669 55.442 54.840 -0.111 0.000 0.763 30 L CB -0.249 41.722 42.059 -0.146 0.000 0.908 30 L HN 0.235 nan 8.230 nan 0.000 0.437 31 M N -1.736 117.727 119.600 -0.227 0.000 2.099 31 M HA -0.210 4.269 4.480 -0.002 0.000 0.262 31 M C 2.215 178.324 176.300 -0.319 0.000 1.067 31 M CA 1.908 57.005 55.300 -0.340 0.000 1.124 31 M CB -0.329 31.989 32.600 -0.469 0.000 1.353 31 M HN 0.091 nan 8.290 nan 0.000 0.410 32 Y N -0.177 120.062 120.300 -0.100 0.000 2.352 32 Y HA -0.133 4.416 4.550 -0.001 0.000 0.292 32 Y C 2.708 178.563 175.900 -0.075 0.000 1.136 32 Y CA 1.253 59.309 58.100 -0.074 0.000 1.227 32 Y CB -0.690 37.740 38.460 -0.049 0.000 0.991 32 Y HN 0.229 nan 8.280 nan 0.000 0.545 33 S N -0.193 115.531 115.700 0.039 0.000 2.377 33 S HA -0.098 4.371 4.470 -0.002 0.000 0.223 33 S C 2.032 176.597 174.600 -0.060 0.000 1.030 33 S CA 1.173 59.369 58.200 -0.006 0.000 0.970 33 S CB -0.386 62.802 63.200 -0.021 0.000 0.830 33 S HN 0.346 nan 8.310 nan 0.000 0.473 34 I N 0.227 120.713 120.570 -0.140 0.000 2.286 34 I HA -0.040 4.129 4.170 -0.002 0.000 0.245 34 I C 1.052 177.075 176.117 -0.156 0.000 1.104 34 I CA 0.638 61.805 61.300 -0.221 0.000 1.397 34 I CB 0.117 37.836 38.000 -0.469 0.000 1.072 34 I HN 0.306 nan 8.210 nan 0.000 0.417 35 C N 2.186 121.405 119.300 -0.135 0.000 2.814 35 C HA 0.394 4.853 4.460 -0.002 0.000 0.269 35 C C -1.394 173.579 174.990 -0.028 0.000 1.090 35 C CA -1.725 57.241 59.018 -0.087 0.000 1.492 35 C CB -0.190 27.477 27.740 -0.122 0.000 1.825 35 C HN 0.106 nan 8.230 nan 0.000 0.442 36 P HA -0.079 nan 4.420 nan 0.000 0.218 36 P C 0.846 178.197 177.300 0.085 0.000 1.148 36 P CA 1.583 64.723 63.100 0.067 0.000 0.822 36 P CB 0.229 31.951 31.700 0.037 0.000 0.784 37 D N -1.143 119.283 120.400 0.042 0.000 2.348 37 D HA -0.029 4.609 4.640 -0.002 0.000 0.216 37 D C 0.682 177.009 176.300 0.046 0.000 0.970 37 D CA 0.191 54.215 54.000 0.041 0.000 0.889 37 D CB -0.535 40.275 40.800 0.016 0.000 0.912 37 D HN -0.002 nan 8.370 nan 0.000 0.524 38 V N 0.734 120.661 119.914 0.022 0.000 2.901 38 V HA -0.004 4.115 4.120 -0.002 0.000 0.307 38 V C 0.254 176.375 176.094 0.044 0.000 1.084 38 V CA 0.596 62.875 62.300 -0.035 0.000 1.184 38 V CB 1.126 32.844 31.823 -0.174 0.000 0.941 38 V HN 0.060 nan 8.190 nan 0.000 0.493 39 T N 6.019 120.585 114.554 0.020 0.000 2.779 39 T HA 0.472 4.821 4.350 -0.002 0.000 0.280 39 T C -0.518 174.183 174.700 0.003 0.000 0.987 39 T CA -0.300 61.847 62.100 0.079 0.000 0.966 39 T CB 1.369 70.293 68.868 0.093 0.000 0.933 39 T HN 0.506 nan 8.240 nan 0.000 0.442 40 V N 4.538 124.463 119.914 0.017 0.000 2.370 40 V HA 0.363 4.482 4.120 -0.002 0.000 0.279 40 V C -0.070 176.091 176.094 0.110 0.000 1.029 40 V CA -0.660 61.628 62.300 -0.021 0.000 0.870 40 V CB 1.359 33.105 31.823 -0.129 0.000 0.984 40 V HN 0.698 nan 8.190 nan 0.000 0.451 41 V N 4.268 124.254 119.914 0.121 0.000 2.334 41 V HA 0.322 4.441 4.120 -0.002 0.000 0.281 41 V C -0.084 176.130 176.094 0.201 0.000 1.016 41 V CA -0.891 61.521 62.300 0.187 0.000 0.832 41 V CB 1.365 33.353 31.823 0.275 0.000 0.999 41 V HN 0.770 nan 8.190 nan 0.000 0.439 42 D N 3.604 124.135 120.400 0.218 0.000 2.434 42 D HA 0.089 4.728 4.640 -0.002 0.000 0.252 42 D C 0.999 177.347 176.300 0.079 0.000 1.185 42 D CA 0.196 54.310 54.000 0.189 0.000 0.886 42 D CB 2.247 43.187 40.800 0.232 0.000 1.148 42 D HN 0.258 nan 8.370 nan 0.000 0.483 43 V N 2.255 122.151 119.914 -0.029 0.000 2.249 43 V HA -0.057 4.062 4.120 -0.002 0.000 0.239 43 V C 1.014 177.002 176.094 -0.176 0.000 1.038 43 V CA 1.201 63.478 62.300 -0.038 0.000 1.005 43 V CB -0.215 31.598 31.823 -0.017 0.000 0.646 43 V HN 0.929 nan 8.190 nan 0.000 0.455 44 C N -1.927 117.117 119.300 -0.426 0.000 3.197 44 C HA 0.468 4.927 4.460 -0.002 0.000 0.343 44 C C -0.315 174.223 174.990 -0.754 0.000 1.291 44 C CA -0.786 57.949 59.018 -0.471 0.000 1.191 44 C CB 0.583 28.095 27.740 -0.380 0.000 1.444 44 C HN 0.548 nan 8.230 nan 0.000 0.468 45 H N 0.236 119.181 119.070 -0.209 0.000 2.665 45 H HA 0.263 4.818 4.556 -0.002 0.000 0.248 45 H C 0.655 175.878 175.328 -0.176 0.000 1.175 45 H CA 0.335 56.260 56.048 -0.205 0.000 0.952 45 H CB 0.667 30.310 29.762 -0.197 0.000 1.883 45 H HN 0.733 nan 8.280 nan 0.000 0.623 46 S N 0.940 116.558 115.700 -0.137 0.000 2.539 46 S HA 0.061 4.530 4.470 -0.002 0.000 0.221 46 S C 1.024 175.560 174.600 -0.106 0.000 0.987 46 S CA -0.450 57.675 58.200 -0.125 0.000 0.929 46 S CB 0.170 63.284 63.200 -0.143 0.000 0.832 46 S HN 0.403 nan 8.310 nan 0.000 0.492 47 M N 1.624 121.172 119.600 -0.085 0.000 2.251 47 M HA 0.196 4.675 4.480 -0.002 0.000 0.343 47 M C -0.242 176.047 176.300 -0.017 0.000 1.245 47 M CA 0.255 55.603 55.300 0.080 0.000 1.061 47 M CB -0.584 32.146 32.600 0.217 0.000 1.723 47 M HN -0.182 nan 8.290 nan 0.000 0.449 48 T N 5.085 119.641 114.554 0.003 0.000 2.704 48 T HA 0.098 4.446 4.350 -0.002 0.000 0.271 48 T C -2.196 172.391 174.700 -0.188 0.000 1.000 48 T CA -0.443 61.603 62.100 -0.090 0.000 1.216 48 T CB -0.838 68.012 68.868 -0.030 0.000 0.961 48 T HN 0.543 nan 8.240 nan 0.000 0.515 49 P HA -0.104 nan 4.420 nan 0.000 0.265 49 P C 0.546 177.482 177.300 -0.608 0.000 1.187 49 P CA 0.097 62.694 63.100 -0.839 0.000 0.766 49 P CB 0.168 30.853 31.700 -1.692 0.000 0.820 50 W N -0.753 120.565 121.300 0.031 0.000 2.323 50 W HA -0.186 4.473 4.660 -0.002 0.000 0.261 50 W C -0.127 176.387 176.519 -0.009 0.000 1.029 50 W CA 0.393 57.748 57.345 0.016 0.000 0.499 50 W CB -2.231 27.235 29.460 0.010 0.000 2.045 50 W HN 0.376 nan 8.180 nan 0.000 1.374 51 D N 1.942 122.400 120.400 0.096 0.000 2.494 51 D HA 0.321 4.960 4.640 -0.002 0.000 0.217 51 D C 1.514 177.795 176.300 -0.031 0.000 1.153 51 D CA 0.612 54.624 54.000 0.020 0.000 0.954 51 D CB 0.852 41.644 40.800 -0.013 0.000 1.034 51 D HN -0.027 nan 8.370 nan 0.000 0.518 52 V N 1.786 121.671 119.914 -0.050 0.000 2.407 52 V HA -0.209 3.910 4.120 -0.002 0.000 0.248 52 V C 1.851 177.816 176.094 -0.216 0.000 1.055 52 V CA 1.254 63.523 62.300 -0.051 0.000 1.049 52 V CB -0.546 31.302 31.823 0.043 0.000 0.662 52 V HN 0.215 nan 8.190 nan 0.000 0.455 53 E N 0.743 120.648 120.200 -0.492 0.000 2.051 53 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 53 E C 2.332 178.743 176.600 -0.316 0.000 0.991 53 E CA 1.756 57.743 56.400 -0.688 0.000 0.799 53 E CB -0.318 28.989 29.700 -0.655 0.000 0.748 53 E HN 0.827 nan 8.360 nan 0.000 0.449 54 E N -0.358 119.700 120.200 -0.237 0.000 2.274 54 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 54 E C 1.977 178.360 176.600 -0.360 0.000 0.996 54 E CA 0.841 57.073 56.400 -0.279 0.000 0.840 54 E CB -0.077 29.521 29.700 -0.169 0.000 0.772 54 E HN 0.309 nan 8.360 nan 0.000 0.491 55 G N 1.039 109.767 108.800 -0.120 0.000 2.404 55 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 55 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 55 G C 1.660 176.576 174.900 0.026 0.000 1.174 55 G CA 0.890 46.016 45.100 0.044 0.000 0.780 55 G HN 0.380 nan 8.290 nan 0.000 0.537 56 A N 1.409 124.255 122.820 0.044 0.000 1.884 56 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 56 A C 2.416 180.027 177.584 0.045 0.000 1.197 56 A CA 2.042 54.150 52.037 0.118 0.000 0.637 56 A CB -0.536 18.653 19.000 0.314 0.000 0.827 56 A HN 0.414 nan 8.150 nan 0.000 0.450 57 R N -1.894 118.557 120.500 -0.082 0.000 2.193 57 R HA -0.142 4.197 4.340 -0.002 0.000 0.229 57 R C 1.441 177.747 176.300 0.009 0.000 1.110 57 R CA 1.472 57.523 56.100 -0.082 0.000 0.988 57 R CB -0.428 29.765 30.300 -0.179 0.000 0.871 57 R HN 0.689 nan 8.270 nan 0.000 0.458 58 Y N 0.387 120.752 120.300 0.108 0.000 2.546 58 Y HA 0.085 4.634 4.550 -0.002 0.000 0.287 58 Y C 1.882 177.842 175.900 0.100 0.000 1.158 58 Y CA -0.077 58.083 58.100 0.099 0.000 1.307 58 Y CB -0.150 38.343 38.460 0.056 0.000 1.036 58 Y HN 0.140 nan 8.280 nan 0.000 0.532 59 I N -5.788 114.917 120.570 0.225 0.000 4.456 59 I HA 0.181 4.350 4.170 -0.002 0.000 0.329 59 I C 1.510 177.707 176.117 0.132 0.000 1.313 59 I CA 0.253 61.662 61.300 0.182 0.000 1.205 59 I CB -0.205 37.938 38.000 0.238 0.000 1.179 59 I HN -0.169 nan 8.210 nan 0.000 0.419 60 V N 2.125 122.118 119.914 0.132 0.000 2.667 60 V HA -0.091 4.028 4.120 -0.002 0.000 0.252 60 V C 1.532 177.792 176.094 0.276 0.000 1.065 60 V CA 2.219 64.609 62.300 0.151 0.000 1.083 60 V CB -0.373 31.526 31.823 0.125 0.000 0.692 60 V HN 0.438 nan 8.190 nan 0.000 0.468 61 D N -0.665 119.891 120.400 0.260 0.000 2.349 61 D HA 0.121 4.760 4.640 -0.002 0.000 0.214 61 D C 1.918 178.494 176.300 0.459 0.000 1.063 61 D CA 0.216 54.426 54.000 0.350 0.000 0.847 61 D CB 0.490 41.504 40.800 0.356 0.000 0.933 61 D HN 0.411 nan 8.370 nan 0.000 0.513 62 L N 0.890 122.288 121.223 0.291 0.000 2.072 62 L HA -0.055 4.284 4.340 -0.002 0.000 0.205 62 L C -0.464 176.662 176.870 0.428 0.000 1.079 62 L CA 1.070 56.153 54.840 0.405 0.000 0.752 62 L CB -1.598 40.485 42.059 0.041 0.000 0.906 62 L HN -0.044 nan 8.230 nan 0.000 0.436 63 P HA -0.245 nan 4.420 nan 0.000 0.217 63 P C 1.284 178.531 177.300 -0.088 0.000 1.162 63 P CA 1.731 64.635 63.100 -0.328 0.000 0.901 63 P CB -0.167 31.200 31.700 -0.555 0.000 0.793 64 R N -1.495 119.036 120.500 0.052 0.000 2.193 64 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 64 R C 1.709 178.013 176.300 0.007 0.000 1.110 64 R CA 1.470 57.623 56.100 0.088 0.000 0.988 64 R CB -1.538 28.786 30.300 0.039 0.000 0.871 64 R HN 0.159 nan 8.270 nan 0.000 0.458 65 F N 0.077 120.208 119.950 0.302 0.000 2.558 65 F HA 0.219 4.745 4.527 -0.002 0.000 0.298 65 F C 0.447 176.265 175.800 0.030 0.000 1.119 65 F CA 0.176 58.274 58.000 0.164 0.000 1.451 65 F CB 0.018 39.070 39.000 0.086 0.000 1.091 65 F HN -0.151 nan 8.300 nan 0.000 0.563 66 F N 0.121 120.313 119.950 0.402 0.000 2.458 66 F HA 0.436 4.962 4.527 -0.002 0.000 0.330 66 F C -2.057 173.969 175.800 0.376 0.000 1.082 66 F CA -3.108 55.114 58.000 0.371 0.000 0.995 66 F CB 0.581 39.807 39.000 0.376 0.000 1.170 66 F HN -0.398 nan 8.300 nan 0.000 0.478 67 P HA -0.036 nan 4.420 nan 0.000 0.264 67 P C -0.792 176.629 177.300 0.202 0.000 1.183 67 P CA 0.166 63.396 63.100 0.216 0.000 0.763 67 P CB 0.314 32.086 31.700 0.121 0.000 0.807 68 E N 1.860 122.081 120.200 0.035 0.000 2.502 68 E HA 0.139 4.488 4.350 -0.002 0.000 0.261 68 E C 1.274 177.741 176.600 -0.222 0.000 0.974 68 E CA 1.062 57.315 56.400 -0.245 0.000 0.936 68 E CB -0.218 29.372 29.700 -0.182 0.000 0.926 68 E HN 0.802 nan 8.360 nan 0.000 0.459 69 G N 2.873 111.458 108.800 -0.359 0.000 2.195 69 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.224 69 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.224 69 G C 0.459 175.263 174.900 -0.160 0.000 0.990 69 G CA 0.082 45.062 45.100 -0.200 0.000 0.639 69 G HN 0.525 nan 8.290 nan 0.000 0.514 70 T N 1.037 115.508 114.554 -0.139 0.000 2.940 70 T HA 0.439 4.787 4.350 -0.002 0.000 0.309 70 T C 0.423 174.891 174.700 -0.387 0.000 1.056 70 T CA 0.363 62.332 62.100 -0.218 0.000 1.137 70 T CB 2.095 70.852 68.868 -0.185 0.000 0.976 70 T HN 0.495 nan 8.240 nan 0.000 0.547 71 V N 4.191 123.818 119.914 -0.478 0.000 2.417 71 V HA 0.414 4.533 4.120 -0.002 0.000 0.291 71 V C -0.635 175.108 176.094 -0.585 0.000 1.024 71 V CA -0.759 61.308 62.300 -0.388 0.000 0.861 71 V CB 1.005 32.705 31.823 -0.204 0.000 0.985 71 V HN 0.731 nan 8.190 nan 0.000 0.436 72 F N 3.525 123.303 119.950 -0.287 0.000 2.334 72 F HA 0.645 5.171 4.527 -0.002 0.000 0.367 72 F C 0.689 176.406 175.800 -0.138 0.000 1.115 72 F CA -0.512 57.261 58.000 -0.379 0.000 1.116 72 F CB 1.261 39.678 39.000 -0.971 0.000 1.230 72 F HN 0.522 nan 8.300 nan 0.000 0.484 73 A N 2.791 125.680 122.820 0.116 0.000 2.279 73 A HA 0.635 4.954 4.320 -0.002 0.000 0.306 73 A C -0.009 177.795 177.584 0.367 0.000 1.300 73 A CA -0.366 51.795 52.037 0.207 0.000 0.925 73 A CB -0.118 18.931 19.000 0.082 0.000 1.152 73 A HN 0.678 nan 8.150 nan 0.000 0.544 74 T N -0.507 114.240 114.554 0.323 0.000 2.937 74 T HA 0.654 5.003 4.350 -0.002 0.000 0.297 74 T C -0.674 174.184 174.700 0.264 0.000 0.991 74 T CA -0.449 61.821 62.100 0.284 0.000 0.990 74 T CB 1.476 70.514 68.868 0.284 0.000 0.991 74 T HN 0.817 nan 8.240 nan 0.000 0.440 75 T N 1.983 116.684 114.554 0.244 0.000 3.143 75 T HA 0.549 4.898 4.350 -0.002 0.000 0.312 75 T C -1.106 173.720 174.700 0.210 0.000 0.986 75 T CA -0.309 61.952 62.100 0.268 0.000 1.024 75 T CB 1.623 70.737 68.868 0.411 0.000 1.030 75 T HN 0.900 nan 8.240 nan 0.000 0.448 76 T N 4.280 118.932 114.554 0.164 0.000 2.807 76 T HA 0.590 4.939 4.350 -0.002 0.000 0.279 76 T C -1.296 173.521 174.700 0.195 0.000 0.993 76 T CA -0.363 61.839 62.100 0.170 0.000 0.970 76 T CB 0.814 69.744 68.868 0.103 0.000 0.950 76 T HN 0.667 nan 8.240 nan 0.000 0.441 77 Y N 6.522 126.950 120.300 0.215 0.000 2.480 77 Y HA 0.308 4.857 4.550 -0.002 0.000 0.356 77 Y C -1.511 174.513 175.900 0.208 0.000 0.922 77 Y CA -1.997 56.234 58.100 0.218 0.000 1.146 77 Y CB 1.393 40.008 38.460 0.257 0.000 1.185 77 Y HN 0.592 nan 8.280 nan 0.000 0.624 78 P HA -0.160 nan 4.420 nan 0.000 0.223 78 P C 0.907 178.289 177.300 0.137 0.000 1.144 78 P CA 1.190 64.448 63.100 0.263 0.000 0.783 78 P CB 0.326 32.143 31.700 0.196 0.000 0.771 79 A N -0.499 122.425 122.820 0.173 0.000 2.370 79 A HA 0.137 4.456 4.320 -0.002 0.000 0.238 79 A C 0.981 178.615 177.584 0.085 0.000 1.289 79 A CA -0.049 52.059 52.037 0.119 0.000 0.885 79 A CB -1.202 17.866 19.000 0.113 0.000 0.961 79 A HN 0.151 nan 8.150 nan 0.000 0.499 80 T N -0.493 114.101 114.554 0.067 0.000 2.933 80 T HA 0.347 4.696 4.350 -0.002 0.000 0.306 80 T C 1.536 175.807 174.700 -0.715 0.000 1.045 80 T CA 1.739 63.585 62.100 -0.422 0.000 1.143 80 T CB 0.064 68.868 68.868 -0.107 0.000 1.003 80 T HN 1.674 nan 8.240 nan 0.000 0.540 81 G N 3.227 111.048 108.800 -1.630 0.000 2.225 81 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.254 81 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.254 81 G C 0.510 175.233 174.900 -0.295 0.000 0.988 81 G CA 1.003 45.685 45.100 -0.696 0.000 0.625 81 G HN 1.308 nan 8.290 nan 0.000 0.527 82 T N -2.278 112.119 114.554 -0.261 0.000 2.865 82 T HA 0.534 4.883 4.350 -0.002 0.000 0.302 82 T C 1.667 176.421 174.700 0.090 0.000 1.078 82 T CA 1.262 63.341 62.100 -0.036 0.000 0.942 82 T CB 0.716 69.581 68.868 -0.005 0.000 1.387 82 T HN 0.881 nan 8.240 nan 0.000 0.557 83 T N -2.289 112.326 114.554 0.101 0.000 3.144 83 T HA 0.200 4.549 4.350 -0.002 0.000 0.249 83 T C 0.925 175.721 174.700 0.161 0.000 1.089 83 T CA -0.079 62.100 62.100 0.131 0.000 0.989 83 T CB -0.662 68.257 68.868 0.085 0.000 0.992 83 T HN 0.702 nan 8.240 nan 0.000 0.540 84 T N 2.268 116.939 114.554 0.194 0.000 2.795 84 T HA 0.326 4.675 4.350 -0.002 0.000 0.314 84 T C -0.245 174.630 174.700 0.291 0.000 1.069 84 T CA -0.264 61.969 62.100 0.222 0.000 1.071 84 T CB 0.199 69.213 68.868 0.244 0.000 0.988 84 T HN 0.226 nan 8.240 nan 0.000 0.543 85 R N 2.098 122.742 120.500 0.240 0.000 2.651 85 R HA 0.380 4.719 4.340 -0.002 0.000 0.278 85 R C -0.302 176.131 176.300 0.222 0.000 1.010 85 R CA -0.673 55.560 56.100 0.222 0.000 0.896 85 R CB 1.877 32.251 30.300 0.124 0.000 1.211 85 R HN 0.725 nan 8.270 nan 0.000 0.456 86 S N 0.305 116.159 115.700 0.255 0.000 2.572 86 S HA 0.101 4.570 4.470 -0.002 0.000 0.267 86 S C 0.018 174.692 174.600 0.123 0.000 1.361 86 S CA -0.390 57.942 58.200 0.220 0.000 1.009 86 S CB 0.800 64.139 63.200 0.231 0.000 0.888 86 S HN 0.370 nan 8.310 nan 0.000 0.553 87 V N 0.835 120.807 119.914 0.096 0.000 2.628 87 V HA 0.800 4.919 4.120 -0.002 0.000 0.306 87 V C -0.570 175.576 176.094 0.087 0.000 1.045 87 V CA -0.596 61.741 62.300 0.061 0.000 0.905 87 V CB 1.305 33.126 31.823 -0.004 0.000 0.997 87 V HN 0.973 nan 8.190 nan 0.000 0.436 88 A N 6.315 129.199 122.820 0.106 0.000 2.332 88 A HA 0.813 5.132 4.320 -0.002 0.000 0.300 88 A C -0.886 176.799 177.584 0.168 0.000 1.153 88 A CA -0.183 51.945 52.037 0.152 0.000 0.764 88 A CB 1.476 20.578 19.000 0.171 0.000 1.174 88 A HN 1.889 nan 8.150 nan 0.000 0.467 89 V N 0.204 120.217 119.914 0.165 0.000 2.686 89 V HA 0.685 4.804 4.120 -0.002 0.000 0.306 89 V C -0.405 175.835 176.094 0.243 0.000 1.065 89 V CA -0.960 61.429 62.300 0.148 0.000 0.894 89 V CB 1.619 33.425 31.823 -0.029 0.000 1.004 89 V HN 0.886 nan 8.190 nan 0.000 0.424 90 R N 4.295 124.951 120.500 0.260 0.000 2.234 90 R HA 0.587 4.926 4.340 -0.002 0.000 0.324 90 R C 0.145 176.627 176.300 0.304 0.000 1.054 90 R CA -0.519 55.746 56.100 0.275 0.000 0.912 90 R CB 0.998 31.436 30.300 0.229 0.000 1.030 90 R HN 0.977 nan 8.270 nan 0.000 0.455 91 I N 1.213 121.986 120.570 0.338 0.000 2.581 91 I HA 0.174 4.342 4.170 -0.002 0.000 0.288 91 I C 0.860 177.155 176.117 0.297 0.000 1.047 91 I CA -0.538 60.956 61.300 0.324 0.000 1.374 91 I CB 1.414 39.598 38.000 0.306 0.000 1.423 91 I HN 0.637 nan 8.210 nan 0.000 0.549 92 K N 2.571 123.125 120.400 0.257 0.000 2.004 92 K HA -0.029 4.290 4.320 -0.002 0.000 0.217 92 K C 0.792 177.542 176.600 0.250 0.000 1.026 92 K CA 0.628 57.037 56.287 0.202 0.000 0.979 92 K CB -0.041 32.535 32.500 0.126 0.000 0.818 92 K HN 0.660 nan 8.250 nan 0.000 0.447 93 Q N 0.579 120.524 119.800 0.242 0.000 2.307 93 Q HA 0.118 4.457 4.340 -0.002 0.000 0.259 93 Q C 0.431 176.674 176.000 0.404 0.000 0.998 93 Q CA 0.271 56.234 55.803 0.266 0.000 0.923 93 Q CB 1.471 30.300 28.738 0.151 0.000 1.196 93 Q HN 0.552 nan 8.270 nan 0.000 0.416 94 A N 4.486 127.595 122.820 0.481 0.000 1.927 94 A HA 0.039 4.358 4.320 -0.002 0.000 0.220 94 A C 0.694 178.579 177.584 0.500 0.000 1.185 94 A CA 1.541 53.907 52.037 0.548 0.000 0.639 94 A CB -0.560 18.853 19.000 0.689 0.000 0.820 94 A HN 1.467 nan 8.150 nan 0.000 0.451 95 A N -2.112 120.879 122.820 0.286 0.000 2.433 95 A HA -0.008 4.310 4.320 -0.002 0.000 0.685 95 A C -0.044 177.341 177.584 -0.332 0.000 0.139 95 A CA 0.559 52.545 52.037 -0.085 0.000 0.033 95 A CB -1.604 17.285 19.000 -0.185 0.000 3.970 95 A HN 0.619 nan 8.150 nan 0.000 0.547 96 K N 0.584 120.579 120.400 -0.674 0.000 2.234 96 K HA 0.514 4.833 4.320 -0.002 0.000 0.251 96 K C 1.109 177.524 176.600 -0.309 0.000 1.011 96 K CA 0.999 56.899 56.287 -0.645 0.000 0.889 96 K CB 0.474 32.561 32.500 -0.688 0.000 1.011 96 K HN 1.669 nan 8.250 nan 0.000 0.505 97 G N -1.424 107.241 108.800 -0.224 0.000 2.578 97 G HA2 0.552 4.511 3.960 -0.002 0.000 0.302 97 G HA3 0.552 4.511 3.960 -0.002 0.000 0.302 97 G C -0.477 174.386 174.900 -0.061 0.000 1.243 97 G CA -0.142 44.898 45.100 -0.099 0.000 0.843 97 G HN 0.879 nan 8.290 nan 0.000 0.486 98 G N -1.611 107.192 108.800 0.005 0.000 2.660 98 G HA2 0.351 4.310 3.960 -0.002 0.000 0.215 98 G HA3 0.351 4.310 3.960 -0.002 0.000 0.215 98 G C 1.064 175.928 174.900 -0.060 0.000 1.345 98 G CA 1.027 46.131 45.100 0.007 0.000 0.877 98 G HN 2.077 nan 8.290 nan 0.000 0.549 99 A N -1.265 121.522 122.820 -0.057 0.000 2.021 99 A HA 0.265 4.584 4.320 -0.002 0.000 0.216 99 A C 2.322 179.854 177.584 -0.087 0.000 1.163 99 A CA 2.021 54.001 52.037 -0.096 0.000 0.676 99 A CB -0.151 18.836 19.000 -0.022 0.000 0.818 99 A HN 0.503 nan 8.150 nan 0.000 0.453 100 R N -1.044 119.425 120.500 -0.052 0.000 2.206 100 R HA 0.182 4.520 4.340 -0.002 0.000 0.198 100 R C 0.629 176.878 176.300 -0.085 0.000 0.986 100 R CA 0.808 56.877 56.100 -0.051 0.000 1.029 100 R CB -0.402 29.882 30.300 -0.028 0.000 0.966 100 R HN 0.754 nan 8.270 nan 0.000 0.487 101 G N 2.842 111.583 108.800 -0.100 0.000 3.316 101 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.445 101 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.445 101 G C -0.576 174.223 174.900 -0.168 0.000 1.002 101 G CA 0.235 45.251 45.100 -0.141 0.000 0.818 101 G HN 0.355 nan 8.290 nan 0.000 0.404 102 Q N 0.394 120.069 119.800 -0.208 0.000 2.633 102 Q HA 0.611 4.950 4.340 -0.002 0.000 0.289 102 Q C -0.386 175.462 176.000 -0.255 0.000 0.940 102 Q CA -1.456 54.224 55.803 -0.206 0.000 0.785 102 Q CB 1.181 29.866 28.738 -0.088 0.000 1.467 102 Q HN 0.492 nan 8.270 nan 0.000 0.401 103 W N 0.642 121.889 121.300 -0.088 0.000 2.079 103 W HA 0.516 5.175 4.660 -0.002 0.000 0.354 103 W C 0.341 176.739 176.519 -0.201 0.000 1.302 103 W CA -0.143 57.127 57.345 -0.124 0.000 1.281 103 W CB 0.696 30.105 29.460 -0.085 0.000 1.165 103 W HN 0.713 nan 8.180 nan 0.000 0.603 104 A N 1.787 124.650 122.820 0.071 0.000 2.309 104 A HA 0.825 5.144 4.320 -0.002 0.000 0.298 104 A C 0.304 177.658 177.584 -0.385 0.000 1.165 104 A CA 0.395 52.352 52.037 -0.132 0.000 0.821 104 A CB 0.396 19.216 19.000 -0.299 0.000 1.102 104 A HN 1.294 nan 8.150 nan 0.000 0.500 105 G N 0.309 108.887 108.800 -0.369 0.000 2.373 105 G HA2 0.386 4.345 3.960 -0.002 0.000 0.634 105 G HA3 0.386 4.345 3.960 -0.002 0.000 0.634 105 G C -0.054 174.551 174.900 -0.491 0.000 1.267 105 G CA -0.194 44.506 45.100 -0.666 0.000 1.008 105 G HN 2.043 nan 8.290 nan 0.000 0.497 106 S N 0.022 115.524 115.700 -0.330 0.000 2.593 106 S HA 0.690 5.159 4.470 -0.002 0.000 0.269 106 S C 1.599 176.143 174.600 -0.093 0.000 1.334 106 S CA 1.081 59.233 58.200 -0.080 0.000 1.015 106 S CB 1.076 64.331 63.200 0.092 0.000 0.912 106 S HN 2.871 nan 8.310 nan 0.000 0.541 107 G N 1.624 110.409 108.800 -0.024 0.000 2.556 107 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.283 107 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.283 107 G C 0.745 175.625 174.900 -0.034 0.000 1.177 107 G CA 0.413 45.508 45.100 -0.007 0.000 0.978 107 G HN 1.978 nan 8.290 nan 0.000 0.554 108 A N 0.924 123.737 122.820 -0.011 0.000 2.276 108 A HA 0.628 4.946 4.320 -0.002 0.000 0.212 108 A C 2.062 179.643 177.584 -0.005 0.000 1.230 108 A CA 1.642 53.685 52.037 0.011 0.000 0.844 108 A CB -1.135 17.895 19.000 0.051 0.000 0.860 108 A HN 2.874 nan 8.150 nan 0.000 0.486 109 G N -1.134 107.567 108.800 -0.165 0.000 2.829 109 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.628 109 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.628 109 G C -0.561 174.152 174.900 -0.311 0.000 1.412 109 G CA -0.384 44.478 45.100 -0.397 0.000 0.864 109 G HN 0.530 nan 8.290 nan 0.000 0.544 110 F N 0.993 120.946 119.950 0.005 0.000 2.410 110 F HA 0.533 5.059 4.527 -0.002 0.000 0.349 110 F C 0.864 176.369 175.800 -0.492 0.000 1.117 110 F CA -0.860 57.048 58.000 -0.152 0.000 1.104 110 F CB 1.513 40.461 39.000 -0.086 0.000 1.122 110 F HN 0.730 nan 8.300 nan 0.000 0.483 111 E N 4.278 124.113 120.200 -0.608 0.000 2.301 111 E HA 0.427 4.776 4.350 -0.002 0.000 0.275 111 E C -0.722 175.306 176.600 -0.953 0.000 1.030 111 E CA -0.895 54.563 56.400 -1.570 0.000 0.852 111 E CB 0.937 30.061 29.700 -0.960 0.000 1.060 111 E HN 0.448 nan 8.360 nan 0.000 0.401 112 R N 2.304 122.090 120.500 -1.190 0.000 2.437 112 R HA 0.421 4.760 4.340 -0.002 0.000 0.310 112 R C -0.298 175.939 176.300 -0.105 0.000 0.955 112 R CA -0.696 55.196 56.100 -0.347 0.000 0.851 112 R CB 1.556 31.864 30.300 0.012 0.000 1.161 112 R HN 0.691 nan 8.270 nan 0.000 0.446 113 A N 2.728 125.525 122.820 -0.040 0.000 2.475 113 A HA 0.028 4.347 4.320 -0.002 0.000 0.239 113 A C 0.154 177.804 177.584 0.110 0.000 1.087 113 A CA 0.035 52.086 52.037 0.022 0.000 0.779 113 A CB 0.180 19.175 19.000 -0.008 0.000 1.036 113 A HN 0.681 nan 8.150 nan 0.000 0.506 114 E N -0.408 119.864 120.200 0.120 0.000 2.354 114 E HA 0.410 4.759 4.350 -0.002 0.000 0.269 114 E C 0.793 177.472 176.600 0.131 0.000 1.036 114 E CA 0.773 57.270 56.400 0.161 0.000 0.876 114 E CB 0.603 30.387 29.700 0.140 0.000 1.009 114 E HN 1.341 nan 8.360 nan 0.000 0.416 115 G N 2.292 111.199 108.800 0.179 0.000 2.248 115 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.263 115 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.263 115 G C 0.430 175.385 174.900 0.093 0.000 1.082 115 G CA 0.334 45.527 45.100 0.154 0.000 0.863 115 G HN 0.443 nan 8.290 nan 0.000 0.495 116 S N -1.326 114.409 115.700 0.058 0.000 2.603 116 S HA 0.426 4.895 4.470 -0.002 0.000 0.232 116 S C 0.070 174.326 174.600 -0.574 0.000 1.016 116 S CA 0.018 58.059 58.200 -0.265 0.000 0.976 116 S CB 0.505 63.477 63.200 -0.381 0.000 0.921 116 S HN 0.543 nan 8.310 nan 0.000 0.516 117 Y N 0.421 120.831 120.300 0.183 0.000 2.545 117 Y HA 0.666 5.214 4.550 -0.002 0.000 0.348 117 Y C -0.347 175.687 175.900 0.224 0.000 1.002 117 Y CA -1.214 57.011 58.100 0.207 0.000 1.039 117 Y CB 1.188 39.879 38.460 0.385 0.000 1.271 117 Y HN -0.069 nan 8.280 nan 0.000 0.467 118 I N 2.125 122.882 120.570 0.311 0.000 2.533 118 I HA 0.326 4.494 4.170 -0.002 0.000 0.290 118 I C -1.436 174.838 176.117 0.262 0.000 1.056 118 I CA -0.889 60.577 61.300 0.277 0.000 1.057 118 I CB 1.826 39.921 38.000 0.158 0.000 1.240 118 I HN 0.526 nan 8.210 nan 0.000 0.423 119 Y N 5.913 126.356 120.300 0.238 0.000 2.342 119 Y HA 0.599 5.148 4.550 -0.002 0.000 0.334 119 Y C -0.139 175.847 175.900 0.142 0.000 1.067 119 Y CA -0.550 57.679 58.100 0.214 0.000 1.128 119 Y CB 2.047 40.580 38.460 0.122 0.000 1.200 119 Y HN 0.421 nan 8.280 nan 0.000 0.464 120 I N 2.992 123.718 120.570 0.261 0.000 2.498 120 I HA 0.875 5.044 4.170 -0.002 0.000 0.290 120 I C -1.250 174.997 176.117 0.216 0.000 1.032 120 I CA -0.258 61.159 61.300 0.194 0.000 1.073 120 I CB 0.964 39.037 38.000 0.121 0.000 1.251 120 I HN 0.678 nan 8.210 nan 0.000 0.426 121 A N 7.181 130.117 122.820 0.193 0.000 2.608 121 A HA 0.743 5.062 4.320 -0.002 0.000 0.292 121 A C -3.004 174.658 177.584 0.131 0.000 1.066 121 A CA -1.219 50.929 52.037 0.185 0.000 0.676 121 A CB 1.166 20.262 19.000 0.161 0.000 1.277 121 A HN 0.420 nan 8.150 nan 0.000 0.413 122 P HA -0.041 nan 4.420 nan 0.000 0.263 122 P C -0.447 176.778 177.300 -0.126 0.000 1.175 122 P CA 0.415 63.315 63.100 -0.333 0.000 0.761 122 P CB 0.236 31.498 31.700 -0.730 0.000 0.794 123 N N 3.167 121.822 118.700 -0.074 0.000 3.178 123 N HA -0.023 4.715 4.740 -0.002 0.000 0.300 123 N C 0.194 175.673 175.510 -0.052 0.000 1.242 123 N CA -0.214 52.812 53.050 -0.041 0.000 1.192 123 N CB -1.123 37.361 38.487 -0.004 0.000 1.463 123 N HN 0.257 nan 8.380 nan 0.000 0.539 124 N N 0.360 119.022 118.700 -0.062 0.000 2.241 124 N HA 0.200 4.938 4.740 -0.002 0.000 0.238 124 N C 0.780 176.318 175.510 0.046 0.000 1.244 124 N CA 0.028 53.063 53.050 -0.024 0.000 0.880 124 N CB 0.117 38.566 38.487 -0.064 0.000 1.179 124 N HN 0.199 nan 8.380 nan 0.000 0.513 125 G N 0.378 109.199 108.800 0.035 0.000 2.157 125 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.248 125 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.248 125 G C 0.616 175.612 174.900 0.160 0.000 0.979 125 G CA 0.317 45.463 45.100 0.077 0.000 0.650 125 G HN 0.335 nan 8.290 nan 0.000 0.529 126 L N 0.310 121.600 121.223 0.111 0.000 2.127 126 L HA 0.173 4.512 4.340 -0.002 0.000 0.211 126 L C 2.445 179.362 176.870 0.079 0.000 1.089 126 L CA 2.331 57.257 54.840 0.143 0.000 0.757 126 L CB -0.319 41.798 42.059 0.097 0.000 0.899 126 L HN 0.457 nan 8.230 nan 0.000 0.434 127 L N -1.822 119.377 121.223 -0.039 0.000 2.591 127 L HA -0.007 4.332 4.340 -0.002 0.000 0.228 127 L C 1.993 178.727 176.870 -0.226 0.000 1.133 127 L CA 0.320 55.069 54.840 -0.151 0.000 0.880 127 L CB -0.848 41.098 42.059 -0.188 0.000 1.033 127 L HN 0.177 nan 8.230 nan 0.000 0.450 128 T N -0.100 114.268 114.554 -0.310 0.000 2.624 128 T HA -0.314 4.035 4.350 -0.002 0.000 0.266 128 T C 2.000 176.482 174.700 -0.364 0.000 1.050 128 T CA 2.573 64.379 62.100 -0.490 0.000 1.163 128 T CB -0.494 67.705 68.868 -1.115 0.000 0.861 128 T HN 0.601 nan 8.240 nan 0.000 0.443 129 T N 0.295 114.668 114.554 -0.303 0.000 2.896 129 T HA 0.007 4.356 4.350 -0.002 0.000 0.263 129 T C 2.059 176.702 174.700 -0.094 0.000 1.050 129 T CA 0.907 62.914 62.100 -0.154 0.000 1.140 129 T CB -0.826 68.019 68.868 -0.037 0.000 0.877 129 T HN 0.227 nan 8.240 nan 0.000 0.457 130 V N 2.141 121.984 119.914 -0.119 0.000 2.287 130 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 130 V C 2.807 178.870 176.094 -0.051 0.000 1.053 130 V CA 1.781 64.012 62.300 -0.116 0.000 1.027 130 V CB -0.845 30.634 31.823 -0.573 0.000 0.646 130 V HN 0.481 nan 8.190 nan 0.000 0.447 131 L N -0.543 120.605 121.223 -0.126 0.000 2.017 131 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 131 L C 2.566 179.437 176.870 0.002 0.000 1.073 131 L CA 1.856 56.674 54.840 -0.037 0.000 0.745 131 L CB -0.769 41.237 42.059 -0.089 0.000 0.894 131 L HN 0.343 nan 8.230 nan 0.000 0.432 132 E N -0.044 120.118 120.200 -0.063 0.000 2.118 132 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 132 E C 2.048 178.594 176.600 -0.089 0.000 0.992 132 E CA 1.242 57.600 56.400 -0.070 0.000 0.804 132 E CB 0.096 29.736 29.700 -0.100 0.000 0.741 132 E HN 0.496 nan 8.360 nan 0.000 0.458 133 E N -1.048 119.077 120.200 -0.125 0.000 2.276 133 E HA -0.013 4.336 4.350 -0.002 0.000 0.193 133 E C 1.501 177.869 176.600 -0.387 0.000 0.983 133 E CA 0.327 56.567 56.400 -0.267 0.000 0.861 133 E CB 0.363 29.860 29.700 -0.338 0.000 0.817 133 E HN 0.364 nan 8.360 nan 0.000 0.485 134 H N -0.660 118.395 119.070 -0.026 0.000 2.740 134 H HA 0.205 4.760 4.556 -0.002 0.000 0.265 134 H C 1.083 176.448 175.328 0.063 0.000 0.978 134 H CA 0.575 56.638 56.048 0.026 0.000 1.198 134 H CB 1.027 30.812 29.762 0.039 0.000 1.467 134 H HN 0.146 nan 8.280 nan 0.000 0.511 135 G N 1.579 110.470 108.800 0.151 0.000 2.801 135 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 135 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 135 G C -0.627 174.440 174.900 0.278 0.000 1.385 135 G CA 0.225 45.421 45.100 0.160 0.000 0.894 135 G HN 0.591 nan 8.290 nan 0.000 0.562 136 Y N -3.223 117.105 120.300 0.046 0.000 2.597 136 Y HA 0.747 5.296 4.550 -0.002 0.000 0.340 136 Y C 0.558 176.488 175.900 0.049 0.000 1.097 136 Y CA -1.247 56.889 58.100 0.059 0.000 1.037 136 Y CB 0.902 39.385 38.460 0.037 0.000 1.305 136 Y HN 0.467 nan 8.280 nan 0.000 0.463 137 L N 0.889 122.214 121.223 0.170 0.000 2.316 137 L HA 0.268 4.607 4.340 -0.002 0.000 0.207 137 L C -0.154 176.772 176.870 0.092 0.000 1.070 137 L CA 0.743 55.625 54.840 0.071 0.000 0.820 137 L CB 0.298 42.426 42.059 0.114 0.000 0.992 137 L HN 0.891 nan 8.230 nan 0.000 0.466 138 E N -0.884 119.461 120.200 0.241 0.000 2.390 138 E HA 0.667 5.016 4.350 -0.002 0.000 0.280 138 E C -1.392 175.268 176.600 0.100 0.000 0.992 138 E CA -0.957 55.528 56.400 0.141 0.000 0.790 138 E CB 2.163 31.950 29.700 0.146 0.000 1.248 138 E HN -0.073 nan 8.360 nan 0.000 0.447 139 A N 1.971 124.631 122.820 -0.267 0.000 2.442 139 A HA 0.644 4.963 4.320 -0.002 0.000 0.284 139 A C -1.965 175.309 177.584 -0.516 0.000 1.058 139 A CA -0.581 51.304 52.037 -0.254 0.000 0.738 139 A CB 0.587 19.485 19.000 -0.171 0.000 1.242 139 A HN 0.517 nan 8.150 nan 0.000 0.421 140 Y N 0.231 120.561 120.300 0.051 0.000 2.536 140 Y HA 0.542 5.091 4.550 -0.002 0.000 0.347 140 Y C 0.386 176.305 175.900 0.032 0.000 1.000 140 Y CA -0.719 57.409 58.100 0.047 0.000 1.051 140 Y CB 1.714 40.212 38.460 0.062 0.000 1.259 140 Y HN 0.728 nan 8.280 nan 0.000 0.468 141 E N 1.392 121.701 120.200 0.181 0.000 2.289 141 E HA 0.355 4.704 4.350 -0.002 0.000 0.278 141 E C -1.235 175.430 176.600 0.109 0.000 1.032 141 E CA -0.450 56.018 56.400 0.113 0.000 0.854 141 E CB 1.039 30.788 29.700 0.082 0.000 1.046 141 E HN 0.482 nan 8.360 nan 0.000 0.409 142 V N 5.186 125.148 119.914 0.081 0.000 2.322 142 V HA 0.082 4.200 4.120 -0.002 0.000 0.258 142 V C 1.072 177.169 176.094 0.006 0.000 1.074 142 V CA 0.253 62.576 62.300 0.038 0.000 0.909 142 V CB 0.261 32.103 31.823 0.031 0.000 1.090 142 V HN 0.875 nan 8.190 nan 0.000 0.486 143 T N -0.773 113.777 114.554 -0.006 0.000 2.969 143 T HA 0.129 4.478 4.350 -0.002 0.000 0.258 143 T C 0.893 175.565 174.700 -0.046 0.000 0.962 143 T CA 0.264 62.355 62.100 -0.015 0.000 0.903 143 T CB 0.460 69.338 68.868 0.016 0.000 1.177 143 T HN 0.442 nan 8.240 nan 0.000 0.511 144 S N 3.141 118.799 115.700 -0.069 0.000 2.505 144 S HA 0.339 4.808 4.470 -0.002 0.000 0.276 144 S C -1.790 172.725 174.600 -0.141 0.000 1.274 144 S CA -1.405 56.746 58.200 -0.082 0.000 1.053 144 S CB 1.051 64.217 63.200 -0.056 0.000 0.919 144 S HN 0.072 nan 8.310 nan 0.000 0.490 145 P HA -0.007 nan 4.420 nan 0.000 0.228 145 P C 0.431 177.639 177.300 -0.154 0.000 1.151 145 P CA 0.896 63.930 63.100 -0.109 0.000 0.770 145 P CB 0.081 31.743 31.700 -0.063 0.000 0.786 146 K N -0.601 119.681 120.400 -0.196 0.000 2.366 146 K HA 0.000 4.319 4.320 -0.002 0.000 0.198 146 K C 1.589 177.754 176.600 -0.725 0.000 1.044 146 K CA 1.205 57.315 56.287 -0.295 0.000 0.973 146 K CB -0.086 32.352 32.500 -0.104 0.000 0.767 146 K HN 0.181 nan 8.250 nan 0.000 0.475 147 V N -1.777 117.729 119.914 -0.680 0.000 3.562 147 V HA 0.290 4.409 4.120 -0.002 0.000 0.270 147 V C 0.378 176.315 176.094 -0.263 0.000 1.418 147 V CA -0.486 61.368 62.300 -0.744 0.000 1.033 147 V CB -0.214 31.117 31.823 -0.820 0.000 0.820 147 V HN 0.143 nan 8.190 nan 0.000 0.441 148 I N -1.956 118.480 120.570 -0.222 0.000 2.785 148 I HA 0.763 4.932 4.170 -0.002 0.000 0.302 148 I C -2.787 173.248 176.117 -0.138 0.000 1.069 148 I CA -2.823 58.380 61.300 -0.162 0.000 1.045 148 I CB 1.964 39.858 38.000 -0.177 0.000 1.236 148 I HN -0.185 nan 8.210 nan 0.000 0.429 149 P HA 0.062 nan 4.420 nan 0.000 0.266 149 P C -0.021 177.223 177.300 -0.092 0.000 1.195 149 P CA 0.247 63.285 63.100 -0.103 0.000 0.768 149 P CB 0.867 32.500 31.700 -0.112 0.000 0.838 150 E N 1.325 121.487 120.200 -0.063 0.000 2.110 150 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 150 E C 0.466 177.046 176.600 -0.034 0.000 0.988 150 E CA 1.251 57.624 56.400 -0.045 0.000 0.804 150 E CB 0.088 29.770 29.700 -0.029 0.000 0.745 150 E HN 0.553 nan 8.360 nan 0.000 0.458 151 Q N 1.119 120.901 119.800 -0.030 0.000 2.788 151 Q HA 0.220 4.559 4.340 -0.002 0.000 0.261 151 Q C -2.424 173.568 176.000 -0.013 0.000 1.029 151 Q CA -1.633 54.164 55.803 -0.010 0.000 0.848 151 Q CB 1.462 30.202 28.738 0.003 0.000 1.185 151 Q HN 0.123 nan 8.270 nan 0.000 0.482 152 P HA -0.028 nan 4.420 nan 0.000 0.267 152 P C -0.139 177.205 177.300 0.073 0.000 1.205 152 P CA -0.116 62.947 63.100 -0.063 0.000 0.765 152 P CB 0.818 32.374 31.700 -0.241 0.000 0.828 153 E N 5.463 125.708 120.200 0.076 0.000 2.752 153 E HA -0.072 4.277 4.350 -0.002 0.000 0.241 153 E C -1.548 175.212 176.600 0.267 0.000 1.016 153 E CA -0.910 55.583 56.400 0.156 0.000 0.952 153 E CB -0.085 29.724 29.700 0.180 0.000 0.921 153 E HN 0.305 nan 8.360 nan 0.000 0.515 154 P HA -0.184 nan 4.420 nan 0.000 0.215 154 P C 0.858 178.202 177.300 0.072 0.000 1.157 154 P CA 1.990 65.179 63.100 0.149 0.000 0.874 154 P CB 0.052 31.794 31.700 0.070 0.000 0.790 155 T N -5.902 108.722 114.554 0.116 0.000 3.144 155 T HA 0.099 4.448 4.350 -0.002 0.000 0.249 155 T C 0.379 175.210 174.700 0.218 0.000 1.089 155 T CA -0.014 62.144 62.100 0.098 0.000 0.989 155 T CB -0.695 68.206 68.868 0.055 0.000 0.992 155 T HN -0.134 nan 8.240 nan 0.000 0.540 156 F N 1.393 121.418 119.950 0.125 0.000 2.688 156 F HA 0.460 4.986 4.527 -0.002 0.000 0.376 156 F C -0.149 175.738 175.800 0.145 0.000 1.428 156 F CA -2.829 55.244 58.000 0.123 0.000 1.156 156 F CB -0.152 38.899 39.000 0.084 0.000 1.141 156 F HN 0.012 nan 8.300 nan 0.000 0.521 157 Y N -0.128 120.190 120.300 0.029 0.000 2.403 157 Y HA -0.135 4.414 4.550 -0.002 0.000 0.291 157 Y C 2.515 178.208 175.900 -0.345 0.000 1.143 157 Y CA 1.230 59.123 58.100 -0.346 0.000 1.257 157 Y CB -0.697 37.271 38.460 -0.821 0.000 0.984 157 Y HN 0.116 nan 8.280 nan 0.000 0.550 158 S N -0.717 115.083 115.700 0.168 0.000 2.442 158 S HA -0.157 4.312 4.470 -0.002 0.000 0.236 158 S C 2.159 176.798 174.600 0.066 0.000 1.007 158 S CA 1.087 59.457 58.200 0.284 0.000 0.965 158 S CB -0.019 63.478 63.200 0.495 0.000 0.773 158 S HN 0.464 nan 8.310 nan 0.000 0.504 159 R N 0.493 120.815 120.500 -0.297 0.000 2.142 159 R HA 0.079 4.418 4.340 -0.002 0.000 0.204 159 R C 1.553 177.623 176.300 -0.383 0.000 1.059 159 R CA 0.504 56.291 56.100 -0.521 0.000 1.055 159 R CB 0.058 29.591 30.300 -1.278 0.000 0.976 159 R HN 0.158 nan 8.270 nan 0.000 0.483 160 E N 0.493 120.470 120.200 -0.372 0.000 2.072 160 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 160 E C 1.488 177.897 176.600 -0.318 0.000 0.985 160 E CA 1.133 57.331 56.400 -0.336 0.000 0.801 160 E CB 0.122 29.586 29.700 -0.395 0.000 0.750 160 E HN 0.310 nan 8.360 nan 0.000 0.452 161 M N -0.222 119.182 119.600 -0.327 0.000 2.346 161 M HA 0.148 4.627 4.480 -0.002 0.000 0.280 161 M C 1.164 177.449 176.300 -0.024 0.000 1.075 161 M CA 0.052 55.207 55.300 -0.240 0.000 0.989 161 M CB 1.067 33.434 32.600 -0.388 0.000 1.447 161 M HN -0.098 nan 8.290 nan 0.000 0.511 162 V N -1.455 118.449 119.914 -0.016 0.000 3.415 162 V HA 0.276 4.395 4.120 -0.002 0.000 0.204 162 V C 2.135 178.195 176.094 -0.056 0.000 1.365 162 V CA 0.914 63.252 62.300 0.063 0.000 1.310 162 V CB -0.555 31.406 31.823 0.230 0.000 1.231 162 V HN 0.256 nan 8.190 nan 0.000 0.538 163 A N 0.388 123.125 122.820 -0.138 0.000 1.902 163 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 163 A C 2.079 179.491 177.584 -0.287 0.000 1.181 163 A CA 2.021 53.861 52.037 -0.328 0.000 0.623 163 A CB -0.474 18.277 19.000 -0.415 0.000 0.818 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 I N 0.273 120.706 120.570 -0.228 0.000 2.133 164 I HA -0.122 4.047 4.170 -0.002 0.000 0.238 164 I C -0.453 175.584 176.117 -0.133 0.000 1.074 164 I CA 1.343 62.523 61.300 -0.201 0.000 1.342 164 I CB -0.974 36.930 38.000 -0.161 0.000 1.053 164 I HN 0.230 nan 8.210 nan 0.000 0.404 165 P HA -0.149 nan 4.420 nan 0.000 0.222 165 P C 1.681 178.946 177.300 -0.058 0.000 1.147 165 P CA 1.751 64.833 63.100 -0.031 0.000 0.790 165 P CB -0.207 31.449 31.700 -0.074 0.000 0.780 166 S N 0.301 115.940 115.700 -0.102 0.000 2.382 166 S HA -0.117 4.352 4.470 -0.002 0.000 0.228 166 S C 2.198 176.711 174.600 -0.145 0.000 1.027 166 S CA 1.243 59.377 58.200 -0.111 0.000 0.991 166 S CB -1.312 61.800 63.200 -0.147 0.000 0.823 166 S HN 0.146 nan 8.310 nan 0.000 0.469 167 A N 1.796 124.486 122.820 -0.216 0.000 1.929 167 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 167 A C 2.163 179.613 177.584 -0.222 0.000 1.176 167 A CA 1.271 53.151 52.037 -0.262 0.000 0.628 167 A CB -1.072 17.719 19.000 -0.349 0.000 0.816 167 A HN 0.699 nan 8.150 nan 0.000 0.444 168 H N -0.057 118.935 119.070 -0.129 0.000 2.353 168 H HA -0.063 4.492 4.556 -0.002 0.000 0.300 168 H C 2.077 177.405 175.328 0.000 0.000 1.090 168 H CA 1.683 57.678 56.048 -0.090 0.000 1.327 168 H CB -0.360 29.244 29.762 -0.265 0.000 1.383 168 H HN 0.404 nan 8.280 nan 0.000 0.508 169 L N 0.104 121.376 121.223 0.082 0.000 2.083 169 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 169 L C 2.845 179.730 176.870 0.026 0.000 1.083 169 L CA 0.960 55.845 54.840 0.075 0.000 0.752 169 L CB -0.442 41.638 42.059 0.035 0.000 0.899 169 L HN 0.221 nan 8.230 nan 0.000 0.433 170 A N -0.163 122.635 122.820 -0.036 0.000 1.930 170 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 170 A C 2.288 179.853 177.584 -0.032 0.000 1.175 170 A CA 1.364 53.363 52.037 -0.063 0.000 0.627 170 A CB -0.521 18.408 19.000 -0.119 0.000 0.815 170 A HN 0.375 nan 8.150 nan 0.000 0.443 171 A N -1.509 121.305 122.820 -0.011 0.000 2.252 171 A HA 0.409 4.728 4.320 -0.002 0.000 0.207 171 A C 1.632 179.253 177.584 0.061 0.000 1.194 171 A CA 1.128 53.177 52.037 0.019 0.000 0.809 171 A CB -1.117 17.894 19.000 0.019 0.000 0.814 171 A HN 1.881 nan 8.150 nan 0.000 0.482 172 G N -1.796 107.044 108.800 0.068 0.000 2.132 172 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.234 172 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.234 172 G C 0.016 174.963 174.900 0.078 0.000 0.989 172 G CA -0.014 45.118 45.100 0.054 0.000 0.676 172 G HN 0.589 nan 8.290 nan 0.000 0.522 173 F N 2.139 122.091 119.950 0.003 0.000 2.578 173 F HA 0.468 4.994 4.527 -0.002 0.000 0.376 173 F C -1.310 174.469 175.800 -0.035 0.000 1.085 173 F CA -1.462 56.530 58.000 -0.012 0.000 1.260 173 F CB 0.705 39.707 39.000 0.003 0.000 1.095 173 F HN -0.008 nan 8.300 nan 0.000 0.573 174 P HA -0.055 nan 4.420 nan 0.000 0.266 174 P C 0.572 177.871 177.300 -0.002 0.000 1.215 174 P CA -0.013 62.985 63.100 -0.170 0.000 0.763 174 P CB 0.671 32.188 31.700 -0.304 0.000 0.806 175 L N 4.832 126.069 121.223 0.022 0.000 1.997 175 L HA -0.266 4.072 4.340 -0.002 0.000 0.216 175 L C 2.023 178.749 176.870 -0.239 0.000 1.074 175 L CA 2.736 57.587 54.840 0.018 0.000 0.763 175 L CB -1.488 40.618 42.059 0.079 0.000 0.890 175 L HN 0.418 nan 8.230 nan 0.000 0.434 176 S N -1.653 113.774 115.700 -0.454 0.000 2.595 176 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 176 S C 1.377 175.682 174.600 -0.491 0.000 0.974 176 S CA 0.959 58.577 58.200 -0.970 0.000 0.942 176 S CB -0.744 62.132 63.200 -0.541 0.000 0.766 176 S HN 0.722 nan 8.310 nan 0.000 0.536 177 E N 0.901 120.989 120.200 -0.187 0.000 2.463 177 E HA 0.080 4.429 4.350 -0.002 0.000 0.193 177 E C 1.731 178.448 176.600 0.195 0.000 1.041 177 E CA 0.420 56.830 56.400 0.017 0.000 0.879 177 E CB 0.404 30.076 29.700 -0.046 0.000 0.997 177 E HN 0.653 nan 8.360 nan 0.000 0.478 178 V N -2.258 117.697 119.914 0.069 0.000 2.719 178 V HA 0.236 4.355 4.120 -0.002 0.000 0.252 178 V C 0.910 177.015 176.094 0.019 0.000 1.065 178 V CA 1.034 63.346 62.300 0.021 0.000 1.086 178 V CB -0.041 31.781 31.823 -0.001 0.000 0.700 178 V HN 0.173 nan 8.190 nan 0.000 0.467 179 G N 0.543 109.368 108.800 0.042 0.000 2.321 179 G HA2 0.364 4.322 3.960 -0.002 0.000 0.296 179 G HA3 0.364 4.322 3.960 -0.002 0.000 0.296 179 G C -0.639 174.348 174.900 0.145 0.000 1.287 179 G CA -0.739 44.406 45.100 0.076 0.000 0.846 179 G HN 0.761 nan 8.290 nan 0.000 0.508 180 R N 0.298 120.886 120.500 0.147 0.000 2.734 180 R HA 0.386 4.725 4.340 -0.002 0.000 0.266 180 R C -2.260 174.214 176.300 0.290 0.000 1.044 180 R CA -0.585 55.627 56.100 0.186 0.000 1.128 180 R CB 0.073 30.439 30.300 0.109 0.000 1.010 180 R HN 0.311 nan 8.270 nan 0.000 0.461 181 P HA -0.033 nan 4.420 nan 0.000 0.267 181 P C -0.488 176.804 177.300 -0.014 0.000 1.205 181 P CA 0.261 63.386 63.100 0.042 0.000 0.765 181 P CB 0.561 32.274 31.700 0.022 0.000 0.828 182 L N 3.351 124.521 121.223 -0.087 0.000 2.331 182 L HA 0.207 4.545 4.340 -0.002 0.000 0.278 182 L C 1.308 178.135 176.870 -0.072 0.000 1.106 182 L CA -0.197 54.597 54.840 -0.077 0.000 0.824 182 L CB 0.379 42.386 42.059 -0.087 0.000 1.142 182 L HN 0.369 nan 8.230 nan 0.000 0.443 183 E N 1.131 121.285 120.200 -0.077 0.000 2.312 183 E HA -0.024 4.325 4.350 -0.002 0.000 0.259 183 E C 0.103 176.682 176.600 -0.036 0.000 1.122 183 E CA -0.470 55.916 56.400 -0.024 0.000 0.922 183 E CB 1.194 30.910 29.700 0.027 0.000 1.109 183 E HN 0.526 nan 8.360 nan 0.000 0.442 184 D N 0.413 120.866 120.400 0.088 0.000 2.104 184 D HA -0.220 4.419 4.640 -0.002 0.000 0.194 184 D C 1.738 178.074 176.300 0.059 0.000 0.994 184 D CA 1.485 55.561 54.000 0.127 0.000 0.830 184 D CB 0.025 40.922 40.800 0.162 0.000 0.959 184 D HN 0.579 nan 8.370 nan 0.000 0.452 185 H N -0.030 119.057 119.070 0.028 0.000 2.545 185 H HA 0.043 4.598 4.556 -0.002 0.000 0.282 185 H C 1.115 176.448 175.328 0.008 0.000 1.020 185 H CA 1.000 57.056 56.048 0.014 0.000 1.243 185 H CB -0.297 29.472 29.762 0.012 0.000 1.377 185 H HN 0.357 nan 8.280 nan 0.000 0.581 186 E N 0.828 120.778 120.200 -0.416 0.000 2.442 186 E HA 0.151 4.500 4.350 -0.002 0.000 0.195 186 E C 0.194 176.708 176.600 -0.144 0.000 1.030 186 E CA -0.070 56.141 56.400 -0.316 0.000 0.869 186 E CB 0.403 29.903 29.700 -0.333 0.000 0.857 186 E HN 0.476 nan 8.360 nan 0.000 0.505 187 I N 2.266 122.766 120.570 -0.117 0.000 2.301 187 I HA 0.047 4.215 4.170 -0.002 0.000 0.292 187 I C 0.050 176.124 176.117 -0.073 0.000 1.046 187 I CA -0.579 60.659 61.300 -0.103 0.000 1.282 187 I CB 1.094 39.001 38.000 -0.154 0.000 1.409 187 I HN -0.247 nan 8.210 nan 0.000 0.484 188 V N 6.660 126.542 119.914 -0.053 0.000 2.788 188 V HA 0.055 4.174 4.120 -0.002 0.000 0.307 188 V C 0.465 176.531 176.094 -0.046 0.000 1.069 188 V CA 0.195 62.479 62.300 -0.027 0.000 1.173 188 V CB 0.453 32.274 31.823 -0.004 0.000 0.925 188 V HN 0.636 nan 8.190 nan 0.000 0.492 189 R N 2.801 123.280 120.500 -0.034 0.000 2.686 189 R HA 0.641 4.980 4.340 -0.002 0.000 0.286 189 R C -0.796 175.501 176.300 -0.006 0.000 0.969 189 R CA -0.552 55.492 56.100 -0.095 0.000 0.898 189 R CB 1.712 31.952 30.300 -0.100 0.000 1.183 189 R HN 0.632 nan 8.270 nan 0.000 0.456 190 F N 0.303 120.243 119.950 -0.016 0.000 2.425 190 F HA 0.604 5.130 4.527 -0.002 0.000 0.331 190 F C -0.327 175.466 175.800 -0.012 0.000 1.085 190 F CA -1.323 56.670 58.000 -0.012 0.000 1.028 190 F CB 0.870 39.862 39.000 -0.013 0.000 1.177 190 F HN 0.247 nan 8.300 nan 0.000 0.487 191 N N 2.571 121.455 118.700 0.307 0.000 2.430 191 N HA 0.231 4.970 4.740 -0.002 0.000 0.265 191 N C -0.616 175.049 175.510 0.258 0.000 1.100 191 N CA -0.249 52.911 53.050 0.182 0.000 0.961 191 N CB 0.569 39.121 38.487 0.108 0.000 1.075 191 N HN 0.527 nan 8.380 nan 0.000 0.478 192 R N 2.916 123.515 120.500 0.165 0.000 2.216 192 R HA 0.258 4.597 4.340 -0.002 0.000 0.332 192 R C -1.844 174.505 176.300 0.083 0.000 1.056 192 R CA -1.264 54.926 56.100 0.151 0.000 0.901 192 R CB 0.420 30.776 30.300 0.094 0.000 1.039 192 R HN 0.473 nan 8.270 nan 0.000 0.456 193 P HA 0.165 nan 4.420 nan 0.000 0.275 193 P C -0.951 176.371 177.300 0.037 0.000 1.227 193 P CA -0.395 62.731 63.100 0.044 0.000 0.781 193 P CB 1.260 32.980 31.700 0.034 0.000 0.906 194 A N 2.560 125.397 122.820 0.028 0.000 2.271 194 A HA 0.409 4.728 4.320 -0.002 0.000 0.288 194 A C -0.047 177.553 177.584 0.026 0.000 1.094 194 A CA -0.719 51.333 52.037 0.025 0.000 0.828 194 A CB 0.422 19.431 19.000 0.015 0.000 1.091 194 A HN 0.394 nan 8.150 nan 0.000 0.493 195 V N 2.436 122.367 119.914 0.028 0.000 2.470 195 V HA 0.133 4.252 4.120 -0.002 0.000 0.276 195 V C 0.192 176.294 176.094 0.015 0.000 1.040 195 V CA -0.021 62.294 62.300 0.026 0.000 1.008 195 V CB 0.337 32.179 31.823 0.031 0.000 0.990 195 V HN 0.830 nan 8.190 nan 0.000 0.477 196 E N 4.081 124.288 120.200 0.013 0.000 2.231 196 E HA 0.324 4.673 4.350 -0.002 0.000 0.277 196 E C -0.385 176.218 176.600 0.004 0.000 0.999 196 E CA -0.482 55.922 56.400 0.008 0.000 0.827 196 E CB 2.050 31.756 29.700 0.008 0.000 1.101 196 E HN 0.645 nan 8.360 nan 0.000 0.393 197 Q N 0.954 120.755 119.800 0.001 0.000 2.317 197 Q HA 0.184 4.523 4.340 -0.002 0.000 0.229 197 Q C -1.095 174.905 176.000 -0.000 0.000 0.984 197 Q CA -0.057 55.745 55.803 -0.002 0.000 0.911 197 Q CB 0.752 29.487 28.738 -0.005 0.000 1.217 197 Q HN 0.351 nan 8.270 nan 0.000 0.501 198 D N 0.605 121.004 120.400 -0.001 0.000 2.492 198 D HA 0.316 4.954 4.640 -0.002 0.000 0.229 198 D C -0.222 176.077 176.300 -0.002 0.000 1.345 198 D CA 1.056 55.056 54.000 -0.001 0.000 0.912 198 D CB 0.219 41.020 40.800 0.002 0.000 1.526 198 D HN 0.803 nan 8.370 nan 0.000 0.505 199 G N 2.231 111.029 108.800 -0.003 0.000 2.531 199 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.274 199 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.274 199 G C 0.896 175.793 174.900 -0.006 0.000 1.159 199 G CA 0.467 45.564 45.100 -0.004 0.000 0.969 199 G HN 0.464 nan 8.290 nan 0.000 0.554 200 E N 1.030 121.226 120.200 -0.006 0.000 2.250 200 E HA 0.393 4.742 4.350 -0.002 0.000 0.192 200 E C 1.646 178.240 176.600 -0.009 0.000 0.986 200 E CA 0.349 56.743 56.400 -0.009 0.000 0.849 200 E CB 0.104 29.799 29.700 -0.009 0.000 0.797 200 E HN 0.854 nan 8.360 nan 0.000 0.482 201 A N 1.700 124.517 122.820 -0.006 0.000 2.520 201 A HA 0.209 4.528 4.320 -0.002 0.000 0.245 201 A C -0.100 177.482 177.584 -0.004 0.000 1.072 201 A CA 0.004 52.039 52.037 -0.004 0.000 0.761 201 A CB -0.059 18.942 19.000 0.001 0.000 1.004 201 A HN 0.130 nan 8.150 nan 0.000 0.499 202 L N 3.057 124.277 121.223 -0.005 0.000 2.292 202 L HA 0.450 4.789 4.340 -0.002 0.000 0.284 202 L C -0.306 176.567 176.870 0.005 0.000 1.065 202 L CA -0.492 54.347 54.840 -0.002 0.000 0.806 202 L CB 1.287 43.342 42.059 -0.007 0.000 1.175 202 L HN 0.396 nan 8.230 nan 0.000 0.431 203 V N 2.567 122.486 119.914 0.009 0.000 2.495 203 V HA 0.872 4.990 4.120 -0.002 0.000 0.298 203 V C 0.433 176.538 176.094 0.018 0.000 1.031 203 V CA -0.065 62.243 62.300 0.013 0.000 0.871 203 V CB 1.311 33.141 31.823 0.012 0.000 0.988 203 V HN 0.976 nan 8.190 nan 0.000 0.432 204 G N 3.097 111.910 108.800 0.021 0.000 2.896 204 G HA2 0.693 4.652 3.960 -0.002 0.000 0.247 204 G HA3 0.693 4.652 3.960 -0.002 0.000 0.247 204 G C -1.546 173.368 174.900 0.023 0.000 1.187 204 G CA -0.236 44.878 45.100 0.025 0.000 0.837 204 G HN 0.698 nan 8.290 nan 0.000 0.559 205 V N -0.888 119.039 119.914 0.021 0.000 3.178 205 V HA 0.533 4.652 4.120 -0.002 0.000 0.302 205 V C -0.853 175.250 176.094 0.015 0.000 1.262 205 V CA -0.656 61.654 62.300 0.018 0.000 1.030 205 V CB 2.185 34.014 31.823 0.011 0.000 1.074 205 V HN 0.679 nan 8.190 nan 0.000 0.438 206 V N 4.570 124.495 119.914 0.018 0.000 2.439 206 V HA 0.196 4.315 4.120 -0.002 0.000 0.271 206 V C 1.372 177.468 176.094 0.004 0.000 1.040 206 V CA 1.002 63.313 62.300 0.019 0.000 1.002 206 V CB 0.846 32.682 31.823 0.022 0.000 1.000 206 V HN 1.108 nan 8.190 nan 0.000 0.477 207 S N 3.617 119.320 115.700 0.005 0.000 2.439 207 S HA 0.439 4.908 4.470 -0.002 0.000 0.224 207 S C 0.693 175.285 174.600 -0.014 0.000 1.029 207 S CA 0.384 58.570 58.200 -0.022 0.000 0.946 207 S CB 0.331 63.490 63.200 -0.069 0.000 0.797 207 S HN 1.212 nan 8.310 nan 0.000 0.504 208 A N 0.881 123.708 122.820 0.011 0.000 2.577 208 A HA 0.608 4.927 4.320 -0.002 0.000 0.297 208 A C -1.146 176.310 177.584 -0.213 0.000 1.060 208 A CA -0.811 51.176 52.037 -0.083 0.000 0.697 208 A CB 0.772 19.733 19.000 -0.064 0.000 1.281 208 A HN 0.184 nan 8.150 nan 0.000 0.402 209 I N 2.115 122.496 120.570 -0.314 0.000 2.396 209 I HA 0.177 4.345 4.170 -0.002 0.000 0.289 209 I C 0.088 175.713 176.117 -0.819 0.000 1.056 209 I CA -0.187 60.803 61.300 -0.518 0.000 1.365 209 I CB 0.923 38.633 38.000 -0.483 0.000 1.407 209 I HN 0.691 nan 8.210 nan 0.000 0.509 210 D N 7.042 126.934 120.400 -0.847 0.000 2.435 210 D HA 0.055 4.694 4.640 -0.002 0.000 0.230 210 D C 0.164 176.250 176.300 -0.357 0.000 1.215 210 D CA -0.029 53.452 54.000 -0.865 0.000 0.947 210 D CB 0.082 40.292 40.800 -0.983 0.000 1.048 210 D HN 0.276 nan 8.370 nan 0.000 0.512 211 H N 3.465 122.464 119.070 -0.119 0.000 2.551 211 H HA 0.194 4.749 4.556 -0.002 0.000 0.358 211 H C -1.401 173.835 175.328 -0.153 0.000 1.151 211 H CA -1.477 54.547 56.048 -0.040 0.000 1.374 211 H CB 0.935 30.680 29.762 -0.028 0.000 1.473 211 H HN 0.403 nan 8.280 nan 0.000 0.574 212 P HA 0.056 nan 4.420 nan 0.000 0.257 212 P C 0.609 177.779 177.300 -0.216 0.000 1.325 212 P CA 0.238 63.228 63.100 -0.184 0.000 0.850 212 P CB -0.113 31.381 31.700 -0.343 0.000 1.324 213 F N 0.467 120.434 119.950 0.029 0.000 2.456 213 F HA 0.250 4.776 4.527 -0.002 0.000 0.298 213 F C 1.879 177.543 175.800 -0.227 0.000 1.104 213 F CA 0.928 58.878 58.000 -0.083 0.000 1.435 213 F CB -1.126 37.782 39.000 -0.153 0.000 1.078 213 F HN 0.073 nan 8.300 nan 0.000 0.546 214 G N 0.968 109.588 108.800 -0.300 0.000 2.182 214 G HA2 -0.272 3.686 3.960 -0.002 0.000 0.248 214 G HA3 -0.272 3.686 3.960 -0.002 0.000 0.248 214 G C -0.251 174.407 174.900 -0.403 0.000 1.042 214 G CA -0.302 44.263 45.100 -0.892 0.000 0.775 214 G HN 0.296 nan 8.290 nan 0.000 0.501 215 N N -0.716 117.869 118.700 -0.192 0.000 2.515 215 N HA 0.500 5.239 4.740 -0.002 0.000 0.279 215 N C 0.155 175.602 175.510 -0.105 0.000 1.164 215 N CA -0.286 52.757 53.050 -0.010 0.000 0.982 215 N CB 1.896 40.535 38.487 0.252 0.000 1.170 215 N HN 0.085 nan 8.380 nan 0.000 0.474 216 V N 2.011 121.948 119.914 0.038 0.000 2.350 216 V HA 0.282 4.400 4.120 -0.002 0.000 0.276 216 V C -0.536 175.693 176.094 0.226 0.000 1.028 216 V CA -0.754 61.558 62.300 0.021 0.000 0.860 216 V CB 0.381 32.188 31.823 -0.026 0.000 0.990 216 V HN 0.502 nan 8.190 nan 0.000 0.453 217 W N 3.064 124.318 121.300 -0.078 0.000 2.512 217 W HA 0.713 5.372 4.660 -0.002 0.000 0.335 217 W C 0.598 177.053 176.519 -0.106 0.000 1.088 217 W CA -0.861 56.425 57.345 -0.098 0.000 1.236 217 W CB 1.659 31.074 29.460 -0.075 0.000 1.307 217 W HN 0.656 nan 8.180 nan 0.000 0.567 218 T N -1.010 113.596 114.554 0.087 0.000 2.926 218 T HA 0.286 4.634 4.350 -0.002 0.000 0.289 218 T C 0.459 175.150 174.700 -0.015 0.000 1.054 218 T CA -0.788 61.329 62.100 0.028 0.000 1.015 218 T CB 1.544 70.424 68.868 0.019 0.000 1.167 218 T HN 0.373 nan 8.240 nan 0.000 0.526 219 N N 0.073 118.773 118.700 -0.001 0.000 2.314 219 N HA 0.100 4.839 4.740 -0.002 0.000 0.200 219 N C -0.222 175.437 175.510 0.248 0.000 1.135 219 N CA -0.357 52.701 53.050 0.012 0.000 0.835 219 N CB -0.582 37.893 38.487 -0.021 0.000 0.989 219 N HN 0.684 nan 8.380 nan 0.000 0.478 220 I N 1.903 122.598 120.570 0.208 0.000 2.347 220 I HA 0.037 4.206 4.170 -0.002 0.000 0.294 220 I C 0.675 176.892 176.117 0.166 0.000 1.090 220 I CA -0.394 60.998 61.300 0.153 0.000 1.314 220 I CB -0.116 37.909 38.000 0.041 0.000 1.423 220 I HN 0.126 nan 8.210 nan 0.000 0.503 221 H N 5.839 124.880 119.070 -0.048 0.000 2.597 221 H HA 0.174 4.729 4.556 -0.002 0.000 0.370 221 H C 1.442 176.584 175.328 -0.310 0.000 1.281 221 H CA -0.140 55.643 56.048 -0.442 0.000 1.422 221 H CB 0.848 30.308 29.762 -0.503 0.000 1.524 221 H HN 0.551 nan 8.280 nan 0.000 0.607 222 R N 0.040 120.038 120.500 -0.836 0.000 2.105 222 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 222 R C 1.547 177.699 176.300 -0.247 0.000 1.135 222 R CA 1.908 57.705 56.100 -0.505 0.000 0.967 222 R CB -1.121 28.845 30.300 -0.558 0.000 0.861 222 R HN 0.709 nan 8.270 nan 0.000 0.442 223 T N -0.773 113.735 114.554 -0.077 0.000 2.803 223 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 223 T C 1.331 176.011 174.700 -0.033 0.000 1.052 223 T CA 1.500 63.599 62.100 -0.002 0.000 1.136 223 T CB -0.327 68.583 68.868 0.070 0.000 0.864 223 T HN 0.249 nan 8.240 nan 0.000 0.467 224 D N 1.187 121.572 120.400 -0.025 0.000 2.149 224 D HA 0.076 4.715 4.640 -0.002 0.000 0.201 224 D C 2.166 178.432 176.300 -0.057 0.000 0.972 224 D CA 0.678 54.661 54.000 -0.029 0.000 0.835 224 D CB -0.126 40.672 40.800 -0.003 0.000 0.966 224 D HN 0.387 nan 8.370 nan 0.000 0.476 225 L N 0.952 122.117 121.223 -0.096 0.000 2.007 225 L HA -0.094 4.245 4.340 -0.002 0.000 0.205 225 L C 2.204 179.008 176.870 -0.111 0.000 1.073 225 L CA 0.982 55.752 54.840 -0.116 0.000 0.744 225 L CB -0.508 41.446 42.059 -0.174 0.000 0.898 225 L HN 0.047 nan 8.230 nan 0.000 0.435 226 E N 1.111 121.234 120.200 -0.128 0.000 2.505 226 E HA -0.208 4.140 4.350 -0.002 0.000 0.197 226 E C 1.523 178.078 176.600 -0.075 0.000 1.111 226 E CA 0.505 56.840 56.400 -0.109 0.000 0.887 226 E CB -0.074 29.551 29.700 -0.125 0.000 0.913 226 E HN 0.496 nan 8.360 nan 0.000 0.517 227 K N 0.081 120.442 120.400 -0.065 0.000 2.412 227 K HA 0.248 4.567 4.320 -0.002 0.000 0.202 227 K C 1.455 178.030 176.600 -0.042 0.000 1.102 227 K CA 0.465 56.723 56.287 -0.048 0.000 1.027 227 K CB 0.460 32.935 32.500 -0.042 0.000 0.931 227 K HN 0.088 nan 8.250 nan 0.000 0.557 228 A N 0.829 123.621 122.820 -0.047 0.000 2.275 228 A HA 0.353 4.672 4.320 -0.002 0.000 0.212 228 A C 1.273 178.832 177.584 -0.041 0.000 1.201 228 A CA 0.411 52.425 52.037 -0.039 0.000 0.843 228 A CB -0.332 18.645 19.000 -0.038 0.000 0.873 228 A HN 0.542 nan 8.150 nan 0.000 0.492 229 G N -0.575 108.196 108.800 -0.049 0.000 2.148 229 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 229 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 229 G C 0.089 174.955 174.900 -0.055 0.000 0.981 229 G CA 0.321 45.392 45.100 -0.047 0.000 0.670 229 G HN 0.479 nan 8.290 nan 0.000 0.528 230 I N 1.655 122.183 120.570 -0.071 0.000 2.379 230 I HA 0.533 4.702 4.170 -0.002 0.000 0.290 230 I C 1.172 177.213 176.117 -0.127 0.000 1.063 230 I CA 0.585 61.833 61.300 -0.087 0.000 1.351 230 I CB 1.016 38.962 38.000 -0.089 0.000 1.410 230 I HN 0.199 nan 8.210 nan 0.000 0.505 231 G N 4.635 113.367 108.800 -0.113 0.000 3.042 231 G HA2 0.458 4.417 3.960 -0.002 0.000 0.278 231 G HA3 0.458 4.417 3.960 -0.002 0.000 0.278 231 G C -1.364 173.462 174.900 -0.123 0.000 1.371 231 G CA -0.594 44.416 45.100 -0.150 0.000 1.009 231 G HN 0.255 nan 8.290 nan 0.000 0.523 232 Y N 0.237 120.506 120.300 -0.052 0.000 2.721 232 Y HA 0.335 4.884 4.550 -0.002 0.000 0.329 232 Y C 1.560 177.440 175.900 -0.033 0.000 1.211 232 Y CA 1.775 59.848 58.100 -0.045 0.000 1.512 232 Y CB 1.006 39.438 38.460 -0.047 0.000 1.249 232 Y HN 1.048 nan 8.280 nan 0.000 0.549 233 G N 1.215 110.104 108.800 0.148 0.000 2.284 233 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.201 233 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.201 233 G C 0.137 175.063 174.900 0.043 0.000 0.998 233 G CA -0.384 44.762 45.100 0.077 0.000 0.651 233 G HN 0.975 nan 8.290 nan 0.000 0.489 234 A N 0.666 123.503 122.820 0.027 0.000 2.366 234 A HA 0.748 5.067 4.320 -0.002 0.000 0.272 234 A C 0.613 178.206 177.584 0.015 0.000 1.135 234 A CA -0.079 51.964 52.037 0.010 0.000 0.804 234 A CB 0.229 19.223 19.000 -0.012 0.000 1.064 234 A HN 0.448 nan 8.150 nan 0.000 0.499 235 R N 1.347 121.856 120.500 0.016 0.000 2.421 235 R HA 0.380 4.719 4.340 -0.002 0.000 0.305 235 R C -0.781 175.529 176.300 0.016 0.000 1.039 235 R CA 0.471 56.583 56.100 0.021 0.000 1.003 235 R CB 0.073 30.385 30.300 0.020 0.000 0.959 235 R HN 0.670 nan 8.270 nan 0.000 0.427 236 L N 2.735 123.972 121.223 0.024 0.000 2.333 236 L HA 0.557 4.896 4.340 -0.002 0.000 0.269 236 L C -0.032 176.862 176.870 0.040 0.000 1.010 236 L CA -0.968 53.884 54.840 0.021 0.000 0.818 236 L CB 2.016 44.080 42.059 0.008 0.000 1.306 236 L HN 0.446 nan 8.230 nan 0.000 0.430 237 R N 2.312 122.834 120.500 0.036 0.000 2.275 237 R HA 0.518 4.857 4.340 -0.002 0.000 0.326 237 R C -1.552 174.788 176.300 0.067 0.000 0.973 237 R CA -0.621 55.511 56.100 0.053 0.000 0.854 237 R CB 0.966 31.285 30.300 0.032 0.000 1.156 237 R HN 0.402 nan 8.270 nan 0.000 0.487 238 L N 4.082 125.377 121.223 0.120 0.000 2.280 238 L HA 0.508 4.847 4.340 -0.002 0.000 0.287 238 L C -1.103 175.900 176.870 0.222 0.000 1.023 238 L CA 0.178 55.100 54.840 0.138 0.000 0.819 238 L CB 1.898 44.025 42.059 0.114 0.000 1.212 238 L HN 0.625 nan 8.230 nan 0.000 0.420 239 T N 6.225 120.866 114.554 0.144 0.000 2.797 239 T HA 0.666 5.015 4.350 -0.002 0.000 0.279 239 T C -0.154 174.627 174.700 0.135 0.000 0.991 239 T CA -0.388 61.787 62.100 0.126 0.000 0.979 239 T CB 1.149 70.045 68.868 0.047 0.000 0.943 239 T HN 0.439 nan 8.240 nan 0.000 0.444 240 L N 1.529 122.854 121.223 0.171 0.000 2.286 240 L HA 0.506 4.845 4.340 -0.002 0.000 0.265 240 L C 0.833 177.757 176.870 0.090 0.000 1.012 240 L CA -0.966 53.962 54.840 0.146 0.000 0.818 240 L CB 0.961 43.153 42.059 0.222 0.000 1.337 240 L HN 0.622 nan 8.230 nan 0.000 0.438 241 D N 0.775 121.220 120.400 0.074 0.000 2.978 241 D HA -0.241 4.398 4.640 -0.002 0.000 0.226 241 D C 1.159 177.478 176.300 0.032 0.000 1.189 241 D CA 1.633 55.665 54.000 0.053 0.000 0.810 241 D CB -0.506 40.331 40.800 0.061 0.000 1.096 241 D HN 0.998 nan 8.370 nan 0.000 0.414 242 G N -2.355 106.462 108.800 0.029 0.000 2.347 242 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.247 242 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.247 242 G C 1.151 176.050 174.900 -0.002 0.000 1.037 242 G CA 1.166 46.274 45.100 0.013 0.000 0.622 242 G HN 1.209 nan 8.290 nan 0.000 0.521 243 V N -1.721 118.187 119.914 -0.010 0.000 3.307 243 V HA 0.544 4.663 4.120 -0.002 0.000 0.244 243 V C 1.349 177.390 176.094 -0.088 0.000 1.196 243 V CA 0.644 62.920 62.300 -0.040 0.000 1.132 243 V CB 0.040 31.842 31.823 -0.035 0.000 0.875 243 V HN 0.307 nan 8.190 nan 0.000 0.468 244 L N 3.668 124.833 121.223 -0.096 0.000 2.302 244 L HA 0.468 4.807 4.340 -0.002 0.000 0.285 244 L C -2.476 174.189 176.870 -0.342 0.000 1.090 244 L CA -1.525 53.164 54.840 -0.251 0.000 0.866 244 L CB 0.469 42.404 42.059 -0.207 0.000 1.244 244 L HN 0.162 nan 8.230 nan 0.000 0.435 245 P HA 0.377 nan 4.420 nan 0.000 0.274 245 P C -0.981 175.964 177.300 -0.592 0.000 1.246 245 P CA -0.151 62.787 63.100 -0.270 0.000 0.795 245 P CB 0.686 32.286 31.700 -0.167 0.000 1.006 246 F N -0.815 119.130 119.950 -0.007 0.000 2.619 246 F HA 0.417 4.943 4.527 -0.002 0.000 0.308 246 F C 0.078 175.885 175.800 0.011 0.000 1.097 246 F CA -0.466 57.538 58.000 0.006 0.000 0.953 246 F CB 2.285 41.296 39.000 0.019 0.000 1.287 246 F HN 0.177 nan 8.300 nan 0.000 0.446 247 E N 1.629 121.954 120.200 0.208 0.000 2.260 247 E HA 0.809 5.158 4.350 -0.002 0.000 0.266 247 E C -1.357 175.314 176.600 0.118 0.000 0.887 247 E CA -0.806 55.668 56.400 0.124 0.000 0.777 247 E CB 2.324 32.065 29.700 0.069 0.000 1.205 247 E HN 0.725 nan 8.360 nan 0.000 0.414 248 A N 3.594 126.472 122.820 0.096 0.000 2.601 248 A HA 0.664 4.983 4.320 -0.002 0.000 0.291 248 A C -2.853 174.768 177.584 0.061 0.000 1.075 248 A CA -1.357 50.728 52.037 0.080 0.000 0.671 248 A CB 1.378 20.434 19.000 0.093 0.000 1.277 248 A HN 0.355 nan 8.150 nan 0.000 0.417 249 P HA 0.300 nan 4.420 nan 0.000 0.272 249 P C -0.478 176.860 177.300 0.062 0.000 1.223 249 P CA -0.138 62.992 63.100 0.051 0.000 0.784 249 P CB 0.586 32.316 31.700 0.050 0.000 0.923 250 L N 3.372 124.629 121.223 0.056 0.000 2.418 250 L HA 0.234 4.573 4.340 -0.002 0.000 0.274 250 L C 0.474 177.472 176.870 0.213 0.000 1.135 250 L CA 0.995 55.881 54.840 0.077 0.000 0.870 250 L CB -0.255 41.786 42.059 -0.029 0.000 1.154 250 L HN 0.540 nan 8.230 nan 0.000 0.462 251 T N 1.815 116.509 114.554 0.234 0.000 2.916 251 T HA 0.567 4.916 4.350 -0.002 0.000 0.292 251 T C -2.145 172.670 174.700 0.191 0.000 1.055 251 T CA -1.790 60.418 62.100 0.179 0.000 1.009 251 T CB 1.651 70.544 68.868 0.043 0.000 1.118 251 T HN 0.302 nan 8.240 nan 0.000 0.497 252 P HA 0.069 nan 4.420 nan 0.000 0.215 252 P C 0.651 177.858 177.300 -0.156 0.000 1.153 252 P CA 1.113 64.049 63.100 -0.272 0.000 0.853 252 P CB 0.156 31.575 31.700 -0.469 0.000 0.788 253 T N -4.189 110.216 114.554 -0.248 0.000 2.626 253 T HA 0.375 4.724 4.350 -0.002 0.000 0.299 253 T C -0.169 174.222 174.700 -0.514 0.000 1.181 253 T CA -0.587 61.206 62.100 -0.511 0.000 1.053 253 T CB -0.236 68.448 68.868 -0.307 0.000 1.566 253 T HN -0.292 nan 8.240 nan 0.000 0.486 254 F N 0.801 120.608 119.950 -0.238 0.000 2.270 254 F HA 0.321 4.847 4.527 -0.002 0.000 0.295 254 F C 2.686 178.428 175.800 -0.097 0.000 1.087 254 F CA 0.568 58.453 58.000 -0.192 0.000 1.365 254 F CB -0.603 38.259 39.000 -0.229 0.000 1.056 254 F HN 0.565 nan 8.300 nan 0.000 0.506 255 A N -0.056 122.824 122.820 0.101 0.000 2.225 255 A HA -0.124 4.195 4.320 -0.002 0.000 0.215 255 A C 1.567 179.165 177.584 0.022 0.000 1.164 255 A CA 1.538 53.606 52.037 0.051 0.000 0.710 255 A CB -0.693 18.326 19.000 0.031 0.000 0.780 255 A HN 0.253 nan 8.150 nan 0.000 0.473 256 D N 0.075 120.476 120.400 0.002 0.000 2.213 256 D HA 0.067 4.706 4.640 -0.002 0.000 0.205 256 D C 2.117 178.428 176.300 0.018 0.000 0.961 256 D CA 1.098 55.095 54.000 -0.006 0.000 0.853 256 D CB -0.370 40.410 40.800 -0.034 0.000 0.967 256 D HN 0.405 nan 8.370 nan 0.000 0.496 257 A N 0.481 123.323 122.820 0.036 0.000 2.139 257 A HA 0.121 4.440 4.320 -0.002 0.000 0.221 257 A C 1.662 179.276 177.584 0.050 0.000 1.159 257 A CA 2.056 54.126 52.037 0.056 0.000 0.662 257 A CB -0.496 18.553 19.000 0.082 0.000 0.796 257 A HN 0.378 nan 8.150 nan 0.000 0.463 258 G N -1.174 107.650 108.800 0.040 0.000 2.848 258 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.246 258 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.246 258 G C -0.287 174.634 174.900 0.035 0.000 1.374 258 G CA -0.053 45.067 45.100 0.033 0.000 0.982 258 G HN 0.427 nan 8.290 nan 0.000 0.563 259 E N 1.226 121.448 120.200 0.037 0.000 2.437 259 E HA 0.244 4.592 4.350 -0.002 0.000 0.263 259 E C 1.019 177.644 176.600 0.041 0.000 1.030 259 E CA -0.026 56.396 56.400 0.036 0.000 0.934 259 E CB 0.299 30.021 29.700 0.037 0.000 0.943 259 E HN 0.482 nan 8.360 nan 0.000 0.444 260 I N 1.373 121.964 120.570 0.034 0.000 2.741 260 I HA -0.054 4.115 4.170 -0.002 0.000 0.288 260 I C 1.542 177.684 176.117 0.042 0.000 1.192 260 I CA 1.312 62.632 61.300 0.033 0.000 1.426 260 I CB -0.082 37.931 38.000 0.022 0.000 1.367 260 I HN 0.807 nan 8.210 nan 0.000 0.563 261 G N 4.305 113.135 108.800 0.050 0.000 2.259 261 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.217 261 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.217 261 G C 0.262 175.216 174.900 0.091 0.000 1.001 261 G CA -0.491 44.649 45.100 0.066 0.000 0.627 261 G HN 0.563 nan 8.290 nan 0.000 0.501 262 N N 1.021 119.772 118.700 0.086 0.000 2.416 262 N HA 0.411 5.149 4.740 -0.002 0.000 0.246 262 N C 0.534 176.116 175.510 0.119 0.000 1.260 262 N CA -0.050 53.060 53.050 0.099 0.000 0.897 262 N CB 0.414 38.950 38.487 0.081 0.000 1.110 262 N HN 0.187 nan 8.380 nan 0.000 0.439 263 I N 1.257 121.907 120.570 0.135 0.000 2.416 263 I HA 0.254 4.423 4.170 -0.002 0.000 0.288 263 I C 0.257 176.451 176.117 0.129 0.000 1.051 263 I CA -0.560 60.825 61.300 0.142 0.000 1.375 263 I CB -0.145 37.969 38.000 0.189 0.000 1.407 263 I HN 0.422 nan 8.210 nan 0.000 0.516 264 A N 8.225 131.135 122.820 0.150 0.000 2.304 264 A HA 0.735 5.054 4.320 -0.002 0.000 0.314 264 A C -0.445 177.272 177.584 0.222 0.000 1.187 264 A CA -0.522 51.611 52.037 0.161 0.000 0.810 264 A CB 0.709 19.792 19.000 0.137 0.000 1.183 264 A HN 0.625 nan 8.150 nan 0.000 0.487 265 I N 3.666 124.329 120.570 0.155 0.000 2.321 265 I HA 0.478 4.647 4.170 -0.002 0.000 0.291 265 I C -0.490 175.704 176.117 0.128 0.000 0.998 265 I CA -0.401 60.958 61.300 0.097 0.000 1.227 265 I CB 0.748 38.762 38.000 0.023 0.000 1.368 265 I HN 0.782 nan 8.210 nan 0.000 0.466 266 Y N 4.555 124.807 120.300 -0.080 0.000 2.644 266 Y HA 0.697 5.246 4.550 -0.002 0.000 0.338 266 Y C -1.512 174.313 175.900 -0.125 0.000 1.119 266 Y CA -1.475 56.566 58.100 -0.100 0.000 1.060 266 Y CB 1.071 39.388 38.460 -0.240 0.000 1.294 266 Y HN 0.192 nan 8.280 nan 0.000 0.472 267 L N 4.016 125.207 121.223 -0.055 0.000 2.265 267 L HA 0.279 4.618 4.340 -0.002 0.000 0.288 267 L C -0.284 176.554 176.870 -0.055 0.000 1.058 267 L CA -0.688 54.037 54.840 -0.192 0.000 0.809 267 L CB 0.800 42.731 42.059 -0.214 0.000 1.179 267 L HN 0.862 nan 8.230 nan 0.000 0.429 268 N N 1.156 119.716 118.700 -0.233 0.000 2.294 268 N HA -0.060 4.679 4.740 -0.002 0.000 0.248 268 N C 0.939 176.387 175.510 -0.104 0.000 1.300 268 N CA -0.011 52.969 53.050 -0.116 0.000 0.925 268 N CB 0.327 38.436 38.487 -0.629 0.000 1.188 268 N HN 0.508 nan 8.380 nan 0.000 0.512 269 S N -1.363 114.308 115.700 -0.048 0.000 2.547 269 S HA -0.015 4.454 4.470 -0.002 0.000 0.235 269 S C 0.819 175.417 174.600 -0.004 0.000 0.980 269 S CA 0.126 58.336 58.200 0.016 0.000 0.941 269 S CB -0.227 63.039 63.200 0.109 0.000 0.763 269 S HN 0.523 nan 8.310 nan 0.000 0.532 270 R N 0.312 120.743 120.500 -0.115 0.000 2.397 270 R HA 0.341 4.680 4.340 -0.002 0.000 0.241 270 R C 1.445 177.753 176.300 0.014 0.000 0.914 270 R CA 0.523 56.627 56.100 0.005 0.000 1.071 270 R CB -0.478 29.828 30.300 0.010 0.000 1.116 270 R HN 0.574 nan 8.270 nan 0.000 0.524 271 G N 0.811 109.513 108.800 -0.163 0.000 2.131 271 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.201 271 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.201 271 G C -0.593 173.820 174.900 -0.812 0.000 1.000 271 G CA -0.310 44.520 45.100 -0.449 0.000 0.680 271 G HN 0.266 nan 8.290 nan 0.000 0.514 272 Y N -1.260 118.799 120.300 -0.401 0.000 2.468 272 Y HA 0.651 5.200 4.550 -0.002 0.000 0.342 272 Y C 0.553 176.214 175.900 -0.397 0.000 1.021 272 Y CA -1.241 56.645 58.100 -0.355 0.000 1.079 272 Y CB 1.604 39.896 38.460 -0.280 0.000 1.226 272 Y HN 0.226 nan 8.280 nan 0.000 0.460 273 L N 2.549 123.681 121.223 -0.151 0.000 2.559 273 L HA 0.212 4.551 4.340 -0.002 0.000 0.274 273 L C -0.413 176.295 176.870 -0.270 0.000 1.205 273 L CA 1.078 55.785 54.840 -0.221 0.000 0.907 273 L CB -0.270 41.706 42.059 -0.138 0.000 1.153 273 L HN 0.619 nan 8.230 nan 0.000 0.490 274 S N 5.321 120.723 115.700 -0.496 0.000 2.627 274 S HA 0.741 5.210 4.470 -0.002 0.000 0.283 274 S C -1.032 173.243 174.600 -0.542 0.000 1.127 274 S CA -0.607 57.233 58.200 -0.600 0.000 0.863 274 S CB 1.827 64.354 63.200 -1.122 0.000 1.121 274 S HN 0.707 nan 8.310 nan 0.000 0.479 275 I N 0.620 121.062 120.570 -0.212 0.000 2.802 275 I HA 0.827 4.996 4.170 -0.002 0.000 0.298 275 I C -1.444 174.792 176.117 0.199 0.000 1.176 275 I CA -0.419 60.870 61.300 -0.018 0.000 1.025 275 I CB 1.669 39.550 38.000 -0.199 0.000 1.243 275 I HN 0.890 nan 8.210 nan 0.000 0.424 276 A N 6.292 129.277 122.820 0.276 0.000 2.601 276 A HA 0.710 5.029 4.320 -0.002 0.000 0.291 276 A C -1.544 176.148 177.584 0.181 0.000 1.075 276 A CA -0.837 51.374 52.037 0.290 0.000 0.671 276 A CB 1.708 21.060 19.000 0.588 0.000 1.277 276 A HN 0.656 nan 8.150 nan 0.000 0.417 277 R N 1.004 121.575 120.500 0.118 0.000 2.428 277 R HA 0.296 4.634 4.340 -0.002 0.000 0.294 277 R C -0.585 175.764 176.300 0.082 0.000 1.000 277 R CA -0.824 55.337 56.100 0.102 0.000 0.960 277 R CB 0.997 31.341 30.300 0.073 0.000 1.076 277 R HN 0.741 nan 8.270 nan 0.000 0.475 278 N N 1.623 120.382 118.700 0.098 0.000 2.416 278 N HA 0.006 4.745 4.740 -0.002 0.000 0.265 278 N C -0.098 175.412 175.510 -0.001 0.000 1.195 278 N CA 0.630 53.724 53.050 0.074 0.000 0.943 278 N CB 0.395 38.938 38.487 0.094 0.000 1.115 278 N HN 0.751 nan 8.380 nan 0.000 0.481 279 A N 2.058 124.826 122.820 -0.087 0.000 2.560 279 A HA 0.167 4.486 4.320 -0.002 0.000 0.299 279 A C 0.167 177.730 177.584 -0.035 0.000 1.484 279 A CA 1.109 53.098 52.037 -0.079 0.000 0.749 279 A CB -1.966 17.009 19.000 -0.042 0.000 1.072 279 A HN 1.486 nan 8.150 nan 0.000 0.426 280 A N -1.006 121.790 122.820 -0.040 0.000 2.586 280 A HA 0.822 5.141 4.320 -0.002 0.000 0.291 280 A C -0.056 177.507 177.584 -0.034 0.000 1.062 280 A CA 0.502 52.529 52.037 -0.017 0.000 0.666 280 A CB -0.015 18.986 19.000 0.003 0.000 1.281 280 A HN 1.894 nan 8.150 nan 0.000 0.421 281 S N -0.268 115.407 115.700 -0.041 0.000 2.523 281 S HA 0.416 4.885 4.470 -0.002 0.000 0.275 281 S C 0.657 175.185 174.600 -0.121 0.000 1.281 281 S CA -0.244 57.885 58.200 -0.119 0.000 1.050 281 S CB 0.624 63.767 63.200 -0.096 0.000 0.937 281 S HN 1.430 nan 8.310 nan 0.000 0.492 282 L N 6.126 127.267 121.223 -0.137 0.000 2.221 282 L HA 0.432 4.771 4.340 -0.002 0.000 0.202 282 L C 2.237 179.088 176.870 -0.033 0.000 1.074 282 L CA 1.944 56.767 54.840 -0.028 0.000 0.795 282 L CB -1.180 40.878 42.059 -0.001 0.000 0.960 282 L HN 0.803 nan 8.230 nan 0.000 0.458 283 A N -0.918 121.774 122.820 -0.213 0.000 1.854 283 A HA -0.149 4.170 4.320 -0.002 0.000 0.214 283 A C 2.069 179.625 177.584 -0.046 0.000 1.192 283 A CA 1.649 53.598 52.037 -0.147 0.000 0.611 283 A CB -1.006 17.809 19.000 -0.308 0.000 0.832 283 A HN 0.479 nan 8.150 nan 0.000 0.442 284 Y N 0.206 120.468 120.300 -0.064 0.000 2.114 284 Y HA -0.055 4.494 4.550 -0.002 0.000 0.284 284 Y C -0.191 175.607 175.900 -0.171 0.000 1.143 284 Y CA 1.232 59.232 58.100 -0.167 0.000 1.135 284 Y CB -2.237 36.129 38.460 -0.157 0.000 0.980 284 Y HN 0.278 nan 8.280 nan 0.000 0.499 285 P HA -0.173 nan 4.420 nan 0.000 0.218 285 P C 0.590 177.845 177.300 -0.076 0.000 1.146 285 P CA 1.757 64.767 63.100 -0.150 0.000 0.813 285 P CB -0.200 31.229 31.700 -0.452 0.000 0.778 286 Y N -3.651 116.793 120.300 0.240 0.000 2.507 286 Y HA 0.209 4.758 4.550 -0.002 0.000 0.254 286 Y C 0.379 176.461 175.900 0.303 0.000 1.171 286 Y CA -0.829 57.412 58.100 0.235 0.000 1.238 286 Y CB -1.470 37.097 38.460 0.180 0.000 1.148 286 Y HN 0.010 nan 8.280 nan 0.000 0.525 287 H N -0.429 118.760 119.070 0.199 0.000 2.604 287 H HA -0.171 4.384 4.556 -0.002 0.000 0.321 287 H C -0.377 175.048 175.328 0.161 0.000 1.132 287 H CA 0.068 56.217 56.048 0.167 0.000 1.129 287 H CB -1.967 27.871 29.762 0.126 0.000 1.526 287 H HN 0.252 nan 8.280 nan 0.000 0.415 288 L N 0.281 121.641 121.223 0.229 0.000 2.439 288 L HA 0.433 4.772 4.340 -0.002 0.000 0.261 288 L C 0.724 177.662 176.870 0.114 0.000 1.153 288 L CA -0.240 54.699 54.840 0.165 0.000 0.808 288 L CB 0.917 43.063 42.059 0.146 0.000 1.126 288 L HN 0.164 nan 8.230 nan 0.000 0.460 289 K N 0.942 121.395 120.400 0.088 0.000 2.556 289 K HA 0.287 4.606 4.320 -0.002 0.000 0.274 289 K C -1.214 175.409 176.600 0.039 0.000 0.966 289 K CA -1.023 55.304 56.287 0.066 0.000 0.865 289 K CB 1.776 34.326 32.500 0.083 0.000 1.444 289 K HN 0.457 nan 8.250 nan 0.000 0.433 290 E N -0.015 120.197 120.200 0.021 0.000 2.829 290 E HA -0.038 4.311 4.350 -0.002 0.000 0.264 290 E C 0.852 177.461 176.600 0.014 0.000 0.922 290 E CA 2.327 58.731 56.400 0.007 0.000 0.960 290 E CB -0.094 29.608 29.700 0.002 0.000 0.918 290 E HN 0.783 nan 8.360 nan 0.000 0.497 291 G N 3.312 112.116 108.800 0.007 0.000 2.217 291 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.246 291 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.246 291 G C 0.318 175.229 174.900 0.019 0.000 0.990 291 G CA 0.173 45.278 45.100 0.008 0.000 0.627 291 G HN 0.513 nan 8.290 nan 0.000 0.522 292 M N 2.489 122.107 119.600 0.029 0.000 2.245 292 M HA 0.396 4.875 4.480 -0.002 0.000 0.344 292 M C 1.489 177.810 176.300 0.035 0.000 1.170 292 M CA 0.441 55.764 55.300 0.038 0.000 1.135 292 M CB 0.811 33.443 32.600 0.053 0.000 1.574 292 M HN 0.603 nan 8.290 nan 0.000 0.452 293 S N 2.324 118.045 115.700 0.035 0.000 2.558 293 S HA 0.438 4.907 4.470 -0.002 0.000 0.287 293 S C -0.283 174.342 174.600 0.042 0.000 1.321 293 S CA -0.597 57.623 58.200 0.033 0.000 1.048 293 S CB 0.476 63.694 63.200 0.030 0.000 0.844 293 S HN 0.813 nan 8.310 nan 0.000 0.512 294 A N 2.474 125.317 122.820 0.037 0.000 2.497 294 A HA 0.648 4.966 4.320 -0.002 0.000 0.280 294 A C -0.319 177.286 177.584 0.034 0.000 1.065 294 A CA -0.830 51.233 52.037 0.043 0.000 0.781 294 A CB 1.106 20.128 19.000 0.037 0.000 1.289 294 A HN 0.950 nan 8.150 nan 0.000 0.415 295 R N 2.200 122.723 120.500 0.040 0.000 2.670 295 R HA 0.826 5.165 4.340 -0.002 0.000 0.289 295 R C -2.065 174.253 176.300 0.030 0.000 0.965 295 R CA -0.416 55.701 56.100 0.029 0.000 0.899 295 R CB 2.047 32.362 30.300 0.025 0.000 1.173 295 R HN 0.627 nan 8.270 nan 0.000 0.456 296 V N 3.565 123.489 119.914 0.016 0.000 2.925 296 V HA 0.528 4.646 4.120 -0.002 0.000 0.311 296 V C -1.527 174.568 176.094 0.002 0.000 1.104 296 V CA -0.368 61.938 62.300 0.010 0.000 0.954 296 V CB 2.268 34.088 31.823 -0.006 0.000 1.022 296 V HN 1.022 nan 8.190 nan 0.000 0.427 297 E N 4.428 124.629 120.200 0.002 0.000 2.392 297 E HA 0.775 5.123 4.350 -0.002 0.000 0.279 297 E C -0.812 175.785 176.600 -0.005 0.000 0.964 297 E CA -0.852 55.546 56.400 -0.004 0.000 0.777 297 E CB 2.129 31.829 29.700 -0.000 0.000 1.249 297 E HN 0.830 nan 8.360 nan 0.000 0.449 298 A N 0.000 122.814 122.820 -0.010 0.000 2.254 298 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 298 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 298 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486