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_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 0.000 176.302 176.300 0.003 0.000 0.893 8 R CA 0.000 56.103 56.100 0.005 0.000 0.921 8 R CB 0.000 30.308 30.300 0.013 0.000 0.687 9 P HA 0.207 nan 4.420 nan 0.000 0.268 9 P C -0.354 176.931 177.300 -0.025 0.000 1.205 9 P CA -0.046 63.036 63.100 -0.029 0.000 0.771 9 P CB 0.864 32.535 31.700 -0.047 0.000 0.858 10 I N 2.563 123.112 120.570 -0.036 0.000 2.474 10 I HA 0.401 4.571 4.170 0.000 0.000 0.294 10 I C 0.103 176.133 176.117 -0.143 0.000 1.005 10 I CA -0.809 60.470 61.300 -0.035 0.000 1.113 10 I CB 1.495 39.531 38.000 0.061 0.000 1.289 10 I HN 0.131 nan 8.210 nan 0.000 0.436 11 I N 5.107 125.587 120.570 -0.149 0.000 2.378 11 I HA 0.542 4.712 4.170 0.000 0.000 0.291 11 I C 0.060 176.085 176.117 -0.155 0.000 0.992 11 I CA -0.525 60.649 61.300 -0.210 0.000 1.154 11 I CB 1.837 39.709 38.000 -0.213 0.000 1.315 11 I HN 0.593 nan 8.210 nan 0.000 0.448 12 A N 6.731 129.397 122.820 -0.257 0.000 2.276 12 A HA 0.660 4.980 4.320 0.000 0.000 0.316 12 A C -1.134 176.529 177.584 0.132 0.000 1.229 12 A CA -0.259 51.714 52.037 -0.107 0.000 0.851 12 A CB 0.576 19.341 19.000 -0.391 0.000 1.165 12 A HN 0.517 nan 8.150 nan 0.000 0.513 13 F N 4.331 124.299 119.950 0.029 0.000 2.460 13 F HA 0.591 5.118 4.527 0.000 0.000 0.341 13 F C -0.585 175.241 175.800 0.043 0.000 1.130 13 F CA -1.708 56.345 58.000 0.088 0.000 0.962 13 F CB 1.757 40.852 39.000 0.158 0.000 1.171 13 F HN 0.487 nan 8.300 nan 0.000 0.436 14 M N 6.593 126.250 119.600 0.095 0.000 2.181 14 M HA 0.472 4.952 4.480 0.000 0.000 0.323 14 M C -1.124 175.111 176.300 -0.107 0.000 1.004 14 M CA 0.038 55.257 55.300 -0.134 0.000 0.941 14 M CB 1.213 33.844 32.600 0.053 0.000 1.579 14 M HN 0.748 nan 8.290 nan 0.000 0.427 15 S N 2.781 118.365 115.700 -0.193 0.000 2.732 15 S HA 0.636 5.106 4.470 0.000 0.000 0.293 15 S C -0.378 174.247 174.600 0.042 0.000 1.159 15 S CA -0.543 57.660 58.200 0.005 0.000 0.847 15 S CB 1.755 64.938 63.200 -0.028 0.000 1.169 15 S HN 0.668 nan 8.310 nan 0.000 0.501 16 D N -0.109 120.325 120.400 0.057 0.000 2.463 16 D HA 0.190 4.830 4.640 0.000 0.000 0.224 16 D C 0.985 177.269 176.300 -0.028 0.000 1.174 16 D CA -0.285 53.710 54.000 -0.008 0.000 0.829 16 D CB -0.499 40.262 40.800 -0.064 0.000 0.993 16 D HN 0.468 nan 8.370 nan 0.000 0.497 17 L N 0.012 121.240 121.223 0.009 0.000 2.492 17 L HA 0.254 4.594 4.340 0.000 0.000 0.223 17 L C 1.356 178.191 176.870 -0.058 0.000 1.132 17 L CA 0.492 55.314 54.840 -0.031 0.000 0.850 17 L CB -0.610 41.446 42.059 -0.005 0.000 0.966 17 L HN 0.339 nan 8.230 nan 0.000 0.454 18 G N 0.500 109.281 108.800 -0.033 0.000 2.828 18 G HA2 -0.277 3.683 3.960 0.000 0.000 0.463 18 G HA3 -0.277 3.683 3.960 0.000 0.000 0.463 18 G C 0.318 175.193 174.900 -0.042 0.000 1.394 18 G CA -0.103 44.975 45.100 -0.037 0.000 0.862 18 G HN 0.235 nan 8.290 nan 0.000 0.540 19 T N -3.903 110.630 114.554 -0.034 0.000 3.228 19 T HA 0.465 4.815 4.350 0.000 0.000 0.278 19 T C 1.446 176.127 174.700 -0.032 0.000 1.014 19 T CA 1.189 63.271 62.100 -0.031 0.000 0.904 19 T CB 0.122 68.983 68.868 -0.012 0.000 1.110 19 T HN 1.690 nan 8.240 nan 0.000 0.541 20 T N -1.370 113.163 114.554 -0.036 0.000 3.044 20 T HA 0.293 4.643 4.350 0.000 0.000 0.260 20 T C 0.211 174.898 174.700 -0.023 0.000 1.019 20 T CA 0.018 62.100 62.100 -0.031 0.000 0.921 20 T CB 0.179 69.025 68.868 -0.037 0.000 1.053 20 T HN 0.584 nan 8.240 nan 0.000 0.533 21 D N 0.698 121.086 120.400 -0.020 0.000 3.009 21 D HA 0.140 4.780 4.640 0.000 0.000 0.318 21 D C -0.465 175.839 176.300 0.007 0.000 1.273 21 D CA -0.414 53.583 54.000 -0.006 0.000 1.001 21 D CB 0.173 40.969 40.800 -0.007 0.000 1.411 21 D HN 0.030 nan 8.370 nan 0.000 0.577 22 D N -0.686 119.731 120.400 0.028 0.000 2.328 22 D HA 0.043 4.683 4.640 0.000 0.000 0.221 22 D C 0.823 177.179 176.300 0.093 0.000 1.072 22 D CA -0.068 53.963 54.000 0.051 0.000 0.850 22 D CB 0.095 40.927 40.800 0.052 0.000 0.922 22 D HN 0.165 nan 8.370 nan 0.000 0.516 23 S N 0.248 116.009 115.700 0.101 0.000 2.359 23 S HA -0.129 4.341 4.470 0.000 0.000 0.224 23 S C 2.183 176.939 174.600 0.259 0.000 1.035 23 S CA 0.967 59.304 58.200 0.228 0.000 1.018 23 S CB -0.265 63.001 63.200 0.110 0.000 0.876 23 S HN 0.216 nan 8.310 nan 0.000 0.448 24 V N 1.894 121.867 119.914 0.098 0.000 2.407 24 V HA -0.184 3.936 4.120 0.000 0.000 0.248 24 V C 2.582 178.764 176.094 0.146 0.000 1.055 24 V CA 1.625 63.970 62.300 0.076 0.000 1.049 24 V CB -1.157 30.513 31.823 -0.255 0.000 0.662 24 V HN 0.546 nan 8.190 nan 0.000 0.455 25 A N -0.803 122.076 122.820 0.098 0.000 1.930 25 A HA -0.252 4.068 4.320 0.000 0.000 0.217 25 A C 2.170 179.808 177.584 0.089 0.000 1.175 25 A CA 1.666 53.761 52.037 0.096 0.000 0.627 25 A CB -0.391 18.651 19.000 0.070 0.000 0.815 25 A HN 0.631 nan 8.150 nan 0.000 0.443 26 Q N -0.801 119.053 119.800 0.091 0.000 2.050 26 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 26 Q C 2.350 178.337 176.000 -0.021 0.000 0.980 26 Q CA 1.701 57.529 55.803 0.042 0.000 0.840 26 Q CB -0.553 28.218 28.738 0.056 0.000 0.898 26 Q HN 0.758 nan 8.270 nan 0.000 0.424 27 C N 1.096 120.393 119.300 -0.005 0.000 2.413 27 C HA -0.161 4.299 4.460 0.000 0.000 0.277 27 C C 2.480 177.404 174.990 -0.110 0.000 1.228 27 C CA 0.944 59.914 59.018 -0.079 0.000 1.731 27 C CB -0.757 27.012 27.740 0.050 0.000 2.042 27 C HN 0.480 nan 8.230 nan 0.000 0.468 28 K N 0.523 120.920 120.400 -0.004 0.000 2.057 28 K HA -0.075 4.245 4.320 0.000 0.000 0.207 28 K C 2.281 178.923 176.600 0.070 0.000 1.049 28 K CA 1.605 57.890 56.287 -0.003 0.000 0.931 28 K CB -0.591 32.017 32.500 0.181 0.000 0.714 28 K HN 0.601 nan 8.250 nan 0.000 0.440 29 G N 1.688 110.550 108.800 0.102 0.000 2.476 29 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 29 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 29 G C 1.480 176.400 174.900 0.033 0.000 1.164 29 G CA 0.855 46.018 45.100 0.106 0.000 0.768 29 G HN 0.115 nan 8.290 nan 0.000 0.560 30 L N -0.394 120.798 121.223 -0.052 0.000 2.093 30 L HA 0.021 4.361 4.340 0.000 0.000 0.208 30 L C 3.091 179.865 176.870 -0.160 0.000 1.085 30 L CA 0.750 55.529 54.840 -0.102 0.000 0.755 30 L CB -0.293 41.685 42.059 -0.135 0.000 0.904 30 L HN 0.239 nan 8.230 nan 0.000 0.435 31 M N -1.537 117.924 119.600 -0.231 0.000 2.086 31 M HA -0.235 4.245 4.480 0.000 0.000 0.261 31 M C 2.246 178.335 176.300 -0.351 0.000 1.067 31 M CA 1.983 57.072 55.300 -0.352 0.000 1.116 31 M CB -0.466 31.844 32.600 -0.484 0.000 1.348 31 M HN 0.106 nan 8.290 nan 0.000 0.407 32 Y N -0.248 119.995 120.300 -0.095 0.000 2.352 32 Y HA -0.122 4.428 4.550 0.000 0.000 0.292 32 Y C 2.762 178.616 175.900 -0.078 0.000 1.136 32 Y CA 1.138 59.195 58.100 -0.072 0.000 1.227 32 Y CB -0.805 37.627 38.460 -0.047 0.000 0.991 32 Y HN 0.205 nan 8.280 nan 0.000 0.545 33 S N 0.005 115.723 115.700 0.030 0.000 2.355 33 S HA -0.137 4.333 4.470 0.000 0.000 0.222 33 S C 2.039 176.597 174.600 -0.069 0.000 1.031 33 S CA 1.423 59.615 58.200 -0.014 0.000 0.993 33 S CB -0.411 62.771 63.200 -0.031 0.000 0.859 33 S HN 0.365 nan 8.310 nan 0.000 0.453 34 I N -0.320 120.160 120.570 -0.150 0.000 2.406 34 I HA -0.011 4.159 4.170 0.000 0.000 0.249 34 I C 0.928 176.926 176.117 -0.199 0.000 1.122 34 I CA 0.554 61.703 61.300 -0.251 0.000 1.431 34 I CB 0.159 37.881 38.000 -0.464 0.000 1.087 34 I HN 0.275 nan 8.210 nan 0.000 0.424 35 C N 2.254 121.457 119.300 -0.160 0.000 2.816 35 C HA 0.385 4.845 4.460 0.000 0.000 0.255 35 C C -1.409 173.556 174.990 -0.041 0.000 1.141 35 C CA -1.612 57.339 59.018 -0.111 0.000 1.554 35 C CB -0.282 27.370 27.740 -0.146 0.000 1.778 35 C HN 0.105 nan 8.230 nan 0.000 0.429 36 P HA -0.063 nan 4.420 nan 0.000 0.219 36 P C 0.778 178.127 177.300 0.082 0.000 1.146 36 P CA 1.513 64.646 63.100 0.055 0.000 0.808 36 P CB 0.183 31.898 31.700 0.025 0.000 0.779 37 D N -1.380 119.046 120.400 0.043 0.000 2.340 37 D HA 0.018 4.658 4.640 0.000 0.000 0.220 37 D C 0.572 176.906 176.300 0.058 0.000 1.039 37 D CA 0.099 54.126 54.000 0.045 0.000 0.866 37 D CB -0.173 40.637 40.800 0.017 0.000 0.913 37 D HN 0.020 nan 8.370 nan 0.000 0.523 38 V N 0.647 120.592 119.914 0.051 0.000 2.924 38 V HA 0.127 4.247 4.120 0.000 0.000 0.305 38 V C 0.159 176.307 176.094 0.090 0.000 1.073 38 V CA 0.284 62.581 62.300 -0.005 0.000 1.098 38 V CB 1.531 33.263 31.823 -0.152 0.000 1.000 38 V HN -0.007 nan 8.190 nan 0.000 0.484 39 T N 5.547 120.133 114.554 0.054 0.000 2.770 39 T HA 0.481 4.831 4.350 0.000 0.000 0.283 39 T C -0.584 174.147 174.700 0.051 0.000 0.988 39 T CA -0.240 61.928 62.100 0.114 0.000 0.957 39 T CB 1.252 70.184 68.868 0.107 0.000 0.930 39 T HN 0.502 nan 8.240 nan 0.000 0.443 40 V N 4.697 124.663 119.914 0.087 0.000 2.370 40 V HA 0.376 4.496 4.120 0.000 0.000 0.279 40 V C 0.017 176.205 176.094 0.156 0.000 1.029 40 V CA -0.721 61.605 62.300 0.044 0.000 0.870 40 V CB 1.467 33.268 31.823 -0.037 0.000 0.984 40 V HN 0.666 nan 8.190 nan 0.000 0.451 41 V N 4.403 124.416 119.914 0.166 0.000 2.370 41 V HA 0.325 4.445 4.120 0.000 0.000 0.279 41 V C -0.009 176.226 176.094 0.236 0.000 1.029 41 V CA -0.780 61.653 62.300 0.221 0.000 0.870 41 V CB 1.488 33.495 31.823 0.308 0.000 0.984 41 V HN 0.789 nan 8.190 nan 0.000 0.451 42 D N 3.779 124.316 120.400 0.229 0.000 2.383 42 D HA 0.183 4.823 4.640 0.000 0.000 0.252 42 D C 0.761 177.106 176.300 0.075 0.000 1.166 42 D CA 0.028 54.141 54.000 0.188 0.000 0.879 42 D CB 2.472 43.404 40.800 0.219 0.000 1.164 42 D HN 0.241 nan 8.370 nan 0.000 0.462 43 V N 1.868 121.762 119.914 -0.034 0.000 2.339 43 V HA 0.009 4.129 4.120 0.000 0.000 0.234 43 V C 0.885 176.865 176.094 -0.189 0.000 1.053 43 V CA 0.910 63.187 62.300 -0.038 0.000 1.042 43 V CB -0.021 31.805 31.823 0.007 0.000 0.678 43 V HN 0.896 nan 8.190 nan 0.000 0.475 44 C N -1.683 117.377 119.300 -0.401 0.000 3.303 44 C HA 0.560 5.020 4.460 0.000 0.000 0.340 44 C C -0.138 174.438 174.990 -0.689 0.000 1.274 44 C CA -0.708 58.038 59.018 -0.455 0.000 1.234 44 C CB 0.735 28.247 27.740 -0.380 0.000 1.532 44 C HN 0.551 nan 8.230 nan 0.000 0.483 45 H N -0.082 118.905 119.070 -0.138 0.000 2.885 45 H HA 0.271 4.827 4.556 -0.000 0.000 0.254 45 H C 1.001 176.264 175.328 -0.109 0.000 1.185 45 H CA 0.209 56.170 56.048 -0.144 0.000 1.029 45 H CB 0.907 30.572 29.762 -0.162 0.000 1.743 45 H HN 0.716 nan 8.280 nan 0.000 0.632 46 S N 1.100 116.770 115.700 -0.050 0.000 2.540 46 S HA 0.079 4.549 4.470 0.000 0.000 0.218 46 S C 1.108 175.694 174.600 -0.024 0.000 0.977 46 S CA -0.352 57.815 58.200 -0.056 0.000 0.918 46 S CB 0.116 63.257 63.200 -0.097 0.000 0.806 46 S HN 0.418 nan 8.310 nan 0.000 0.496 47 M N 1.297 120.923 119.600 0.042 0.000 2.252 47 M HA 0.153 4.633 4.480 0.000 0.000 0.329 47 M C -0.154 176.129 176.300 -0.029 0.000 1.101 47 M CA 0.378 55.750 55.300 0.121 0.000 1.117 47 M CB -0.509 32.203 32.600 0.187 0.000 1.563 47 M HN -0.172 nan 8.290 nan 0.000 0.445 48 T N 4.157 118.686 114.554 -0.041 0.000 2.822 48 T HA 0.151 4.501 4.350 0.000 0.000 0.288 48 T C -2.245 172.313 174.700 -0.237 0.000 0.991 48 T CA -0.379 61.639 62.100 -0.136 0.000 1.176 48 T CB -0.583 68.233 68.868 -0.088 0.000 0.951 48 T HN 0.528 nan 8.240 nan 0.000 0.526 49 P HA -0.055 nan 4.420 nan 0.000 0.264 49 P C 0.224 177.134 177.300 -0.650 0.000 1.183 49 P CA 0.164 62.748 63.100 -0.860 0.000 0.763 49 P CB 0.147 30.880 31.700 -1.612 0.000 0.807 50 W N -0.092 121.214 121.300 0.010 0.000 2.046 50 W HA -0.160 4.500 4.660 -0.000 0.000 0.263 50 W C -0.081 176.421 176.519 -0.029 0.000 1.048 50 W CA 0.263 57.607 57.345 -0.001 0.000 0.474 50 W CB -2.308 27.152 29.460 -0.000 0.000 2.069 50 W HN 0.360 nan 8.180 nan 0.000 1.264 51 D N 1.879 122.315 120.400 0.060 0.000 2.500 51 D HA 0.357 4.997 4.640 0.000 0.000 0.219 51 D C 1.371 177.628 176.300 -0.072 0.000 1.137 51 D CA 0.605 54.593 54.000 -0.020 0.000 0.946 51 D CB 0.628 41.393 40.800 -0.060 0.000 1.022 51 D HN -0.026 nan 8.370 nan 0.000 0.518 52 V N 1.662 121.532 119.914 -0.073 0.000 2.626 52 V HA -0.157 3.963 4.120 0.000 0.000 0.252 52 V C 1.623 177.600 176.094 -0.195 0.000 1.067 52 V CA 1.239 63.501 62.300 -0.064 0.000 1.081 52 V CB -0.544 31.300 31.823 0.036 0.000 0.686 52 V HN 0.192 nan 8.190 nan 0.000 0.468 53 E N 0.815 120.739 120.200 -0.460 0.000 2.106 53 E HA -0.136 4.214 4.350 0.000 0.000 0.192 53 E C 2.210 178.625 176.600 -0.309 0.000 0.984 53 E CA 1.412 57.451 56.400 -0.602 0.000 0.806 53 E CB -0.264 29.008 29.700 -0.714 0.000 0.750 53 E HN 0.849 nan 8.360 nan 0.000 0.458 54 E N 0.167 120.195 120.200 -0.287 0.000 2.047 54 E HA -0.135 4.215 4.350 0.000 0.000 0.191 54 E C 2.183 178.457 176.600 -0.544 0.000 0.987 54 E CA 1.145 57.316 56.400 -0.382 0.000 0.799 54 E CB -0.277 29.253 29.700 -0.284 0.000 0.752 54 E HN 0.298 nan 8.360 nan 0.000 0.449 55 G N 0.776 109.408 108.800 -0.280 0.000 2.442 55 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 55 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 55 G C 1.653 176.500 174.900 -0.088 0.000 1.141 55 G CA 1.020 46.036 45.100 -0.140 0.000 0.763 55 G HN 0.423 nan 8.290 nan 0.000 0.554 56 A N 0.875 123.669 122.820 -0.044 0.000 1.908 56 A HA -0.059 4.261 4.320 0.000 0.000 0.218 56 A C 2.437 180.029 177.584 0.014 0.000 1.181 56 A CA 1.628 53.699 52.037 0.057 0.000 0.627 56 A CB -0.385 18.747 19.000 0.220 0.000 0.818 56 A HN 0.384 nan 8.150 nan 0.000 0.445 57 R N -1.763 118.673 120.500 -0.107 0.000 2.148 57 R HA -0.112 4.228 4.340 0.000 0.000 0.227 57 R C 1.355 177.716 176.300 0.102 0.000 1.103 57 R CA 1.372 57.444 56.100 -0.047 0.000 0.983 57 R CB -0.339 29.887 30.300 -0.123 0.000 0.874 57 R HN 0.667 nan 8.270 nan 0.000 0.451 58 Y N 0.164 120.521 120.300 0.095 0.000 2.546 58 Y HA 0.069 4.619 4.550 0.000 0.000 0.287 58 Y C 1.893 177.848 175.900 0.091 0.000 1.158 58 Y CA -0.113 58.040 58.100 0.088 0.000 1.307 58 Y CB -0.171 38.317 38.460 0.047 0.000 1.036 58 Y HN 0.129 nan 8.280 nan 0.000 0.532 59 I N -5.681 115.017 120.570 0.214 0.000 4.471 59 I HA 0.162 4.332 4.170 0.000 0.000 0.326 59 I C 1.651 177.849 176.117 0.134 0.000 1.300 59 I CA 0.273 61.674 61.300 0.168 0.000 1.237 59 I CB -0.342 37.790 38.000 0.221 0.000 1.195 59 I HN -0.189 nan 8.210 nan 0.000 0.427 60 V N 2.595 122.590 119.914 0.136 0.000 2.490 60 V HA -0.193 3.927 4.120 0.000 0.000 0.250 60 V C 1.644 177.902 176.094 0.274 0.000 1.061 60 V CA 2.517 64.915 62.300 0.162 0.000 1.064 60 V CB -0.504 31.400 31.823 0.135 0.000 0.670 60 V HN 0.472 nan 8.190 nan 0.000 0.461 61 D N -0.739 119.810 120.400 0.249 0.000 2.339 61 D HA 0.092 4.732 4.640 0.000 0.000 0.217 61 D C 1.919 178.463 176.300 0.406 0.000 1.050 61 D CA 0.313 54.508 54.000 0.325 0.000 0.856 61 D CB 0.335 41.341 40.800 0.343 0.000 0.922 61 D HN 0.422 nan 8.370 nan 0.000 0.518 62 L N 0.818 122.177 121.223 0.226 0.000 2.072 62 L HA -0.049 4.291 4.340 0.000 0.000 0.205 62 L C -0.453 176.587 176.870 0.283 0.000 1.079 62 L CA 1.051 56.051 54.840 0.268 0.000 0.752 62 L CB -1.418 40.535 42.059 -0.177 0.000 0.906 62 L HN -0.033 nan 8.230 nan 0.000 0.436 63 P HA -0.226 nan 4.420 nan 0.000 0.215 63 P C 1.268 178.491 177.300 -0.129 0.000 1.157 63 P CA 1.504 64.382 63.100 -0.370 0.000 0.874 63 P CB -0.168 31.186 31.700 -0.576 0.000 0.790 64 R N -1.347 119.171 120.500 0.030 0.000 2.193 64 R HA -0.072 4.268 4.340 0.000 0.000 0.229 64 R C 1.585 177.871 176.300 -0.022 0.000 1.110 64 R CA 1.399 57.532 56.100 0.055 0.000 0.988 64 R CB -1.401 28.922 30.300 0.039 0.000 0.871 64 R HN 0.149 nan 8.270 nan 0.000 0.458 65 F N 0.155 120.271 119.950 0.276 0.000 2.456 65 F HA 0.218 4.745 4.527 -0.000 0.000 0.298 65 F C 0.561 176.389 175.800 0.047 0.000 1.104 65 F CA 0.259 58.358 58.000 0.164 0.000 1.435 65 F CB 0.004 39.071 39.000 0.110 0.000 1.078 65 F HN -0.154 nan 8.300 nan 0.000 0.546 66 F N 0.124 120.319 119.950 0.407 0.000 2.470 66 F HA 0.435 4.962 4.527 -0.000 0.000 0.329 66 F C -2.018 174.020 175.800 0.396 0.000 1.072 66 F CA -3.028 55.204 58.000 0.387 0.000 0.989 66 F CB 0.459 39.708 39.000 0.414 0.000 1.193 66 F HN -0.388 nan 8.300 nan 0.000 0.481 67 P HA 0.005 nan 4.420 nan 0.000 0.266 67 P C -0.900 176.531 177.300 0.218 0.000 1.195 67 P CA -0.033 63.212 63.100 0.243 0.000 0.768 67 P CB 0.356 32.137 31.700 0.134 0.000 0.838 68 E N 1.173 121.387 120.200 0.023 0.000 2.442 68 E HA 0.210 4.560 4.350 0.000 0.000 0.262 68 E C 1.272 177.727 176.600 -0.243 0.000 1.004 68 E CA 1.024 57.248 56.400 -0.293 0.000 0.928 68 E CB -0.238 29.331 29.700 -0.220 0.000 0.937 68 E HN 0.782 nan 8.360 nan 0.000 0.446 69 G N 2.695 111.271 108.800 -0.373 0.000 2.195 69 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 69 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 69 G C 0.470 175.278 174.900 -0.154 0.000 0.984 69 G CA 0.134 45.113 45.100 -0.202 0.000 0.633 69 G HN 0.540 nan 8.290 nan 0.000 0.525 70 T N 1.311 115.789 114.554 -0.127 0.000 2.934 70 T HA 0.397 4.747 4.350 0.000 0.000 0.306 70 T C 0.594 175.061 174.700 -0.388 0.000 1.042 70 T CA 0.435 62.406 62.100 -0.214 0.000 1.145 70 T CB 1.852 70.626 68.868 -0.156 0.000 0.982 70 T HN 0.531 nan 8.240 nan 0.000 0.544 71 V N 4.935 124.580 119.914 -0.448 0.000 2.394 71 V HA 0.378 4.498 4.120 0.000 0.000 0.282 71 V C -0.359 175.354 176.094 -0.635 0.000 1.031 71 V CA -0.716 61.343 62.300 -0.401 0.000 0.881 71 V CB 0.570 32.275 31.823 -0.196 0.000 0.982 71 V HN 0.697 nan 8.190 nan 0.000 0.451 72 F N 3.350 123.122 119.950 -0.297 0.000 2.371 72 F HA 0.640 5.167 4.527 0.000 0.000 0.363 72 F C 0.670 176.396 175.800 -0.123 0.000 1.122 72 F CA -0.526 57.256 58.000 -0.364 0.000 1.129 72 F CB 1.201 39.667 39.000 -0.890 0.000 1.173 72 F HN 0.516 nan 8.300 nan 0.000 0.489 73 A N 2.828 125.723 122.820 0.126 0.000 2.280 73 A HA 0.634 4.954 4.320 0.000 0.000 0.320 73 A C -0.087 177.716 177.584 0.364 0.000 1.366 73 A CA -0.441 51.714 52.037 0.197 0.000 0.938 73 A CB -0.161 18.881 19.000 0.070 0.000 1.157 73 A HN 0.700 nan 8.150 nan 0.000 0.536 74 T N -0.550 114.199 114.554 0.325 0.000 2.840 74 T HA 0.708 5.058 4.350 0.000 0.000 0.287 74 T C -0.588 174.276 174.700 0.274 0.000 0.991 74 T CA -0.523 61.760 62.100 0.306 0.000 0.964 74 T CB 1.583 70.630 68.868 0.298 0.000 0.954 74 T HN 0.815 nan 8.240 nan 0.000 0.438 75 T N 1.547 116.260 114.554 0.265 0.000 3.172 75 T HA 0.581 4.931 4.350 0.000 0.000 0.320 75 T C -1.328 173.504 174.700 0.220 0.000 1.085 75 T CA -0.356 61.902 62.100 0.264 0.000 1.052 75 T CB 1.862 70.978 68.868 0.413 0.000 1.107 75 T HN 0.958 nan 8.240 nan 0.000 0.458 76 T N 4.146 118.806 114.554 0.176 0.000 2.841 76 T HA 0.593 4.943 4.350 0.000 0.000 0.285 76 T C -1.467 173.371 174.700 0.231 0.000 0.991 76 T CA -0.371 61.852 62.100 0.205 0.000 0.966 76 T CB 0.962 69.917 68.868 0.144 0.000 0.962 76 T HN 0.673 nan 8.240 nan 0.000 0.438 77 Y N 6.708 127.163 120.300 0.258 0.000 2.480 77 Y HA 0.308 4.858 4.550 0.000 0.000 0.356 77 Y C -1.526 174.481 175.900 0.178 0.000 0.922 77 Y CA -2.098 56.136 58.100 0.225 0.000 1.146 77 Y CB 1.468 40.079 38.460 0.252 0.000 1.185 77 Y HN 0.585 nan 8.280 nan 0.000 0.624 78 P HA -0.171 nan 4.420 nan 0.000 0.221 78 P C 0.889 178.202 177.300 0.022 0.000 1.145 78 P CA 1.229 64.357 63.100 0.046 0.000 0.795 78 P CB 0.330 31.948 31.700 -0.138 0.000 0.775 79 A N -0.249 122.660 122.820 0.148 0.000 2.411 79 A HA 0.139 4.459 4.320 0.000 0.000 0.251 79 A C 0.978 178.610 177.584 0.081 0.000 1.317 79 A CA -0.040 52.064 52.037 0.112 0.000 0.904 79 A CB -1.321 17.762 19.000 0.138 0.000 0.993 79 A HN 0.172 nan 8.150 nan 0.000 0.504 80 T N -0.586 113.976 114.554 0.013 0.000 2.934 80 T HA 0.364 4.714 4.350 0.000 0.000 0.306 80 T C 1.475 175.709 174.700 -0.776 0.000 1.042 80 T CA 1.577 63.354 62.100 -0.537 0.000 1.145 80 T CB 0.118 68.816 68.868 -0.282 0.000 0.982 80 T HN 1.691 nan 8.240 nan 0.000 0.544 81 G N 3.108 110.913 108.800 -1.657 0.000 2.176 81 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 81 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 81 G C 0.386 175.105 174.900 -0.302 0.000 0.979 81 G CA 0.872 45.494 45.100 -0.797 0.000 0.641 81 G HN 1.346 nan 8.290 nan 0.000 0.530 82 T N -2.897 111.523 114.554 -0.224 0.000 2.880 82 T HA 0.581 4.931 4.350 0.000 0.000 0.279 82 T C 1.762 176.545 174.700 0.138 0.000 0.990 82 T CA 1.026 63.124 62.100 -0.004 0.000 0.938 82 T CB 1.012 69.886 68.868 0.009 0.000 1.206 82 T HN 0.854 nan 8.240 nan 0.000 0.573 83 T N -2.184 112.439 114.554 0.116 0.000 3.163 83 T HA 0.089 4.439 4.350 0.000 0.000 0.260 83 T C 1.065 175.859 174.700 0.156 0.000 1.156 83 T CA 0.494 62.672 62.100 0.130 0.000 1.072 83 T CB -0.792 68.125 68.868 0.081 0.000 0.937 83 T HN 0.751 nan 8.240 nan 0.000 0.528 84 T N 2.225 116.896 114.554 0.194 0.000 2.903 84 T HA 0.293 4.643 4.350 0.000 0.000 0.314 84 T C -0.169 174.689 174.700 0.264 0.000 1.078 84 T CA -0.347 61.880 62.100 0.211 0.000 1.114 84 T CB 0.172 69.181 68.868 0.235 0.000 0.987 84 T HN 0.188 nan 8.240 nan 0.000 0.548 85 R N 2.651 123.268 120.500 0.196 0.000 2.744 85 R HA 0.441 4.781 4.340 0.000 0.000 0.279 85 R C -0.109 176.297 176.300 0.176 0.000 0.977 85 R CA -0.696 55.504 56.100 0.167 0.000 0.906 85 R CB 1.828 32.180 30.300 0.086 0.000 1.197 85 R HN 0.694 nan 8.270 nan 0.000 0.463 86 S N 0.267 116.088 115.700 0.202 0.000 2.576 86 S HA 0.117 4.587 4.470 0.000 0.000 0.272 86 S C -0.060 174.599 174.600 0.099 0.000 1.352 86 S CA -0.427 57.878 58.200 0.175 0.000 1.021 86 S CB 0.871 64.194 63.200 0.204 0.000 0.887 86 S HN 0.366 nan 8.310 nan 0.000 0.542 87 V N 1.197 121.155 119.914 0.073 0.000 2.513 87 V HA 0.806 4.926 4.120 0.000 0.000 0.299 87 V C -0.432 175.712 176.094 0.083 0.000 1.035 87 V CA -0.616 61.715 62.300 0.051 0.000 0.889 87 V CB 1.234 33.049 31.823 -0.014 0.000 0.988 87 V HN 0.960 nan 8.190 nan 0.000 0.440 88 A N 6.367 129.256 122.820 0.116 0.000 2.330 88 A HA 0.848 5.168 4.320 0.000 0.000 0.313 88 A C -0.735 176.952 177.584 0.171 0.000 1.124 88 A CA -0.195 51.936 52.037 0.157 0.000 0.774 88 A CB 1.522 20.627 19.000 0.174 0.000 1.198 88 A HN 1.890 nan 8.150 nan 0.000 0.465 89 V N 0.198 120.208 119.914 0.160 0.000 2.789 89 V HA 0.775 4.895 4.120 0.000 0.000 0.311 89 V C -0.372 175.862 176.094 0.235 0.000 1.073 89 V CA -1.035 61.346 62.300 0.134 0.000 0.921 89 V CB 1.683 33.481 31.823 -0.042 0.000 1.009 89 V HN 0.976 nan 8.190 nan 0.000 0.426 90 R N 4.025 124.680 120.500 0.257 0.000 2.229 90 R HA 0.672 5.012 4.340 0.000 0.000 0.328 90 R C 0.062 176.540 176.300 0.297 0.000 1.009 90 R CA -0.656 55.607 56.100 0.271 0.000 0.864 90 R CB 1.076 31.515 30.300 0.233 0.000 1.085 90 R HN 0.977 nan 8.270 nan 0.000 0.453 91 I N 1.011 121.778 120.570 0.329 0.000 3.004 91 I HA 0.194 4.364 4.170 0.000 0.000 0.287 91 I C 0.778 177.066 176.117 0.286 0.000 1.144 91 I CA -0.462 61.027 61.300 0.316 0.000 1.353 91 I CB 1.117 39.295 38.000 0.297 0.000 1.417 91 I HN 0.684 nan 8.210 nan 0.000 0.602 92 K N 1.130 121.685 120.400 0.258 0.000 2.183 92 K HA 0.155 4.475 4.320 0.000 0.000 0.218 92 K C 0.635 177.384 176.600 0.249 0.000 1.025 92 K CA 0.058 56.468 56.287 0.205 0.000 0.944 92 K CB 0.155 32.734 32.500 0.132 0.000 0.936 92 K HN 0.651 nan 8.250 nan 0.000 0.460 93 Q N 0.346 120.303 119.800 0.261 0.000 2.256 93 Q HA 0.234 4.574 4.340 0.000 0.000 0.254 93 Q C 0.277 176.538 176.000 0.436 0.000 0.916 93 Q CA 0.080 56.059 55.803 0.293 0.000 0.932 93 Q CB 1.870 30.721 28.738 0.188 0.000 1.207 93 Q HN 0.522 nan 8.270 nan 0.000 0.426 94 A N 3.180 126.294 122.820 0.490 0.000 1.929 94 A HA 0.278 4.598 4.320 0.000 0.000 0.216 94 A C 0.505 178.389 177.584 0.500 0.000 1.176 94 A CA 1.142 53.495 52.037 0.526 0.000 0.628 94 A CB -0.219 19.134 19.000 0.587 0.000 0.816 94 A HN 1.166 nan 8.150 nan 0.000 0.444 95 A N -1.295 121.726 122.820 0.335 0.000 2.434 95 A HA -0.011 4.309 4.320 0.000 0.000 0.686 95 A C -0.120 177.331 177.584 -0.221 0.000 0.138 95 A CA 0.369 52.392 52.037 -0.023 0.000 0.027 95 A CB -1.665 17.249 19.000 -0.144 0.000 3.973 95 A HN 0.540 nan 8.150 nan 0.000 0.548 96 K N 0.680 120.736 120.400 -0.575 0.000 2.336 96 K HA 0.464 4.784 4.320 0.000 0.000 0.262 96 K C 1.046 177.480 176.600 -0.277 0.000 0.992 96 K CA 0.898 56.829 56.287 -0.594 0.000 0.927 96 K CB 0.537 32.616 32.500 -0.701 0.000 0.956 96 K HN 1.491 nan 8.250 nan 0.000 0.495 97 G N -1.068 107.609 108.800 -0.206 0.000 2.815 97 G HA2 0.621 4.581 3.960 0.000 0.000 0.305 97 G HA3 0.621 4.581 3.960 0.000 0.000 0.305 97 G C -0.468 174.394 174.900 -0.062 0.000 1.277 97 G CA -0.252 44.795 45.100 -0.089 0.000 0.795 97 G HN 0.853 nan 8.290 nan 0.000 0.528 98 G N -1.765 107.033 108.800 -0.004 0.000 2.698 98 G HA2 0.340 4.300 3.960 0.000 0.000 0.225 98 G HA3 0.340 4.300 3.960 0.000 0.000 0.225 98 G C 1.159 176.013 174.900 -0.077 0.000 1.345 98 G CA 0.837 45.935 45.100 -0.003 0.000 0.871 98 G HN 2.022 nan 8.290 nan 0.000 0.540 99 A N -1.023 121.758 122.820 -0.065 0.000 2.015 99 A HA 0.089 4.409 4.320 0.000 0.000 0.219 99 A C 2.389 179.898 177.584 -0.124 0.000 1.163 99 A CA 2.343 54.316 52.037 -0.107 0.000 0.646 99 A CB -0.215 18.779 19.000 -0.010 0.000 0.806 99 A HN 0.563 nan 8.150 nan 0.000 0.448 100 R N -1.758 118.693 120.500 -0.081 0.000 2.195 100 R HA 0.180 4.520 4.340 0.000 0.000 0.197 100 R C 0.644 176.875 176.300 -0.115 0.000 0.990 100 R CA 0.917 56.967 56.100 -0.082 0.000 1.048 100 R CB -0.116 30.161 30.300 -0.039 0.000 0.997 100 R HN 0.827 nan 8.270 nan 0.000 0.502 101 G N 2.954 111.679 108.800 -0.124 0.000 2.898 101 G HA2 -0.190 3.770 3.960 0.000 0.000 0.267 101 G HA3 -0.190 3.770 3.960 0.000 0.000 0.267 101 G C -0.465 174.311 174.900 -0.206 0.000 1.061 101 G CA 0.313 45.316 45.100 -0.162 0.000 1.230 101 G HN 0.380 nan 8.290 nan 0.000 0.569 102 Q N -0.446 119.221 119.800 -0.222 0.000 2.553 102 Q HA 0.707 5.047 4.340 0.000 0.000 0.293 102 Q C -0.360 175.467 176.000 -0.289 0.000 1.038 102 Q CA -1.554 54.100 55.803 -0.247 0.000 0.777 102 Q CB 1.551 30.227 28.738 -0.103 0.000 1.487 102 Q HN 0.376 nan 8.270 nan 0.000 0.426 103 W N 0.461 121.719 121.300 -0.071 0.000 2.150 103 W HA 0.536 5.196 4.660 0.000 0.000 0.341 103 W C 0.311 176.723 176.519 -0.178 0.000 1.276 103 W CA -0.390 56.891 57.345 -0.106 0.000 1.238 103 W CB 0.867 30.296 29.460 -0.052 0.000 1.128 103 W HN 0.714 nan 8.180 nan 0.000 0.581 104 A N 2.037 124.881 122.820 0.039 0.000 2.302 104 A HA 0.868 5.188 4.320 0.000 0.000 0.285 104 A C 0.376 177.713 177.584 -0.412 0.000 1.105 104 A CA 0.386 52.328 52.037 -0.159 0.000 0.816 104 A CB 0.430 19.230 19.000 -0.335 0.000 1.067 104 A HN 1.310 nan 8.150 nan 0.000 0.489 105 G N -0.315 108.207 108.800 -0.464 0.000 2.408 105 G HA2 0.410 4.370 3.960 0.000 0.000 0.682 105 G HA3 0.410 4.370 3.960 0.000 0.000 0.682 105 G C -0.106 174.482 174.900 -0.519 0.000 1.303 105 G CA -0.194 44.323 45.100 -0.971 0.000 0.966 105 G HN 1.971 nan 8.290 nan 0.000 0.560 106 S N -0.074 115.415 115.700 -0.352 0.000 2.596 106 S HA 0.694 5.164 4.470 0.000 0.000 0.260 106 S C 1.745 176.339 174.600 -0.010 0.000 1.336 106 S CA 0.980 59.151 58.200 -0.048 0.000 0.993 106 S CB 0.956 64.222 63.200 0.110 0.000 0.923 106 S HN 2.858 nan 8.310 nan 0.000 0.567 107 G N 1.229 110.049 108.800 0.033 0.000 2.611 107 G HA2 -0.139 3.821 3.960 0.000 0.000 0.301 107 G HA3 -0.139 3.821 3.960 0.000 0.000 0.301 107 G C 0.809 175.728 174.900 0.032 0.000 1.233 107 G CA 0.611 45.740 45.100 0.049 0.000 0.993 107 G HN 1.941 nan 8.290 nan 0.000 0.553 108 A N 0.856 123.711 122.820 0.058 0.000 2.276 108 A HA 0.615 4.935 4.320 0.000 0.000 0.212 108 A C 2.007 179.644 177.584 0.089 0.000 1.230 108 A CA 1.658 53.738 52.037 0.072 0.000 0.844 108 A CB -1.121 17.934 19.000 0.092 0.000 0.860 108 A HN 2.878 nan 8.150 nan 0.000 0.486 109 G N -1.353 107.449 108.800 0.003 0.000 2.795 109 G HA2 -0.042 3.918 3.960 0.000 0.000 0.664 109 G HA3 -0.042 3.918 3.960 0.000 0.000 0.664 109 G C -0.629 174.302 174.900 0.052 0.000 1.381 109 G CA -0.526 44.520 45.100 -0.091 0.000 0.853 109 G HN 0.438 nan 8.290 nan 0.000 0.545 110 F N 1.590 121.540 119.950 -0.001 0.000 2.313 110 F HA 0.449 4.976 4.527 0.000 0.000 0.369 110 F C 0.995 176.497 175.800 -0.496 0.000 1.109 110 F CA -1.229 56.680 58.000 -0.151 0.000 1.132 110 F CB 0.857 39.814 39.000 -0.073 0.000 1.291 110 F HN 0.694 nan 8.300 nan 0.000 0.496 111 E N 3.205 123.048 120.200 -0.594 0.000 2.360 111 E HA 0.411 4.761 4.350 0.000 0.000 0.269 111 E C -0.429 175.625 176.600 -0.910 0.000 1.022 111 E CA -0.742 54.745 56.400 -1.522 0.000 0.887 111 E CB 0.895 29.979 29.700 -1.027 0.000 0.990 111 E HN 0.248 nan 8.360 nan 0.000 0.426 112 R N 2.026 121.870 120.500 -1.092 0.000 2.445 112 R HA 0.470 4.810 4.340 0.000 0.000 0.308 112 R C -0.321 175.914 176.300 -0.109 0.000 0.961 112 R CA -0.883 55.027 56.100 -0.317 0.000 0.862 112 R CB 1.668 31.992 30.300 0.040 0.000 1.144 112 R HN 0.742 nan 8.270 nan 0.000 0.447 113 A N 2.575 125.376 122.820 -0.033 0.000 2.425 113 A HA 0.117 4.437 4.320 0.000 0.000 0.242 113 A C 0.216 177.863 177.584 0.104 0.000 1.077 113 A CA -0.189 51.863 52.037 0.025 0.000 0.781 113 A CB 0.171 19.166 19.000 -0.009 0.000 1.020 113 A HN 0.694 nan 8.150 nan 0.000 0.494 114 E N -0.219 120.052 120.200 0.118 0.000 2.422 114 E HA 0.347 4.697 4.350 0.000 0.000 0.260 114 E C 1.105 177.776 176.600 0.119 0.000 1.108 114 E CA 0.975 57.465 56.400 0.150 0.000 0.943 114 E CB 0.245 30.021 29.700 0.125 0.000 0.961 114 E HN 1.330 nan 8.360 nan 0.000 0.443 115 G N 1.508 110.402 108.800 0.155 0.000 2.221 115 G HA2 -0.290 3.670 3.960 0.000 0.000 0.265 115 G HA3 -0.290 3.670 3.960 0.000 0.000 0.265 115 G C 0.470 175.411 174.900 0.069 0.000 1.041 115 G CA 0.553 45.730 45.100 0.127 0.000 0.807 115 G HN 0.390 nan 8.290 nan 0.000 0.502 116 S N -1.221 114.496 115.700 0.029 0.000 2.578 116 S HA 0.458 4.928 4.470 0.000 0.000 0.231 116 S C -0.156 174.106 174.600 -0.562 0.000 0.994 116 S CA -0.033 58.004 58.200 -0.270 0.000 0.956 116 S CB 0.428 63.397 63.200 -0.385 0.000 0.870 116 S HN 0.515 nan 8.310 nan 0.000 0.494 117 Y N 0.258 120.654 120.300 0.159 0.000 2.504 117 Y HA 0.580 5.130 4.550 0.000 0.000 0.344 117 Y C -0.449 175.573 175.900 0.203 0.000 1.023 117 Y CA -1.059 57.149 58.100 0.179 0.000 1.020 117 Y CB 1.143 39.801 38.460 0.329 0.000 1.282 117 Y HN -0.044 nan 8.280 nan 0.000 0.454 118 I N 3.165 123.898 120.570 0.272 0.000 2.433 118 I HA 0.350 4.520 4.170 0.000 0.000 0.292 118 I C -1.185 175.090 176.117 0.263 0.000 1.001 118 I CA -0.870 60.583 61.300 0.255 0.000 1.119 118 I CB 1.462 39.547 38.000 0.143 0.000 1.289 118 I HN 0.555 nan 8.210 nan 0.000 0.438 119 Y N 6.155 126.588 120.300 0.221 0.000 2.342 119 Y HA 0.575 5.125 4.550 0.000 0.000 0.334 119 Y C -0.037 175.943 175.900 0.134 0.000 1.067 119 Y CA -0.635 57.585 58.100 0.200 0.000 1.128 119 Y CB 2.010 40.552 38.460 0.136 0.000 1.200 119 Y HN 0.400 nan 8.280 nan 0.000 0.464 120 I N 2.815 123.543 120.570 0.263 0.000 2.498 120 I HA 0.852 5.022 4.170 0.000 0.000 0.290 120 I C -1.282 174.957 176.117 0.203 0.000 1.032 120 I CA -0.349 61.065 61.300 0.190 0.000 1.073 120 I CB 0.947 39.024 38.000 0.129 0.000 1.251 120 I HN 0.729 nan 8.210 nan 0.000 0.426 121 A N 7.960 130.878 122.820 0.164 0.000 2.610 121 A HA 0.810 5.130 4.320 0.000 0.000 0.291 121 A C -2.978 174.641 177.584 0.059 0.000 1.086 121 A CA -1.285 50.833 52.037 0.135 0.000 0.677 121 A CB 1.598 20.666 19.000 0.113 0.000 1.278 121 A HN 0.437 nan 8.150 nan 0.000 0.414 122 P HA 0.003 nan 4.420 nan 0.000 0.267 122 P C -0.617 176.585 177.300 -0.163 0.000 1.200 122 P CA 0.108 62.968 63.100 -0.399 0.000 0.772 122 P CB 0.360 31.516 31.700 -0.907 0.000 0.855 123 N N 2.963 121.606 118.700 -0.095 0.000 3.124 123 N HA -0.015 4.725 4.740 0.000 0.000 0.284 123 N C 0.169 175.648 175.510 -0.053 0.000 1.209 123 N CA -0.152 52.867 53.050 -0.051 0.000 1.149 123 N CB -1.187 37.292 38.487 -0.013 0.000 1.434 123 N HN 0.303 nan 8.380 nan 0.000 0.529 124 N N 0.511 119.174 118.700 -0.060 0.000 2.232 124 N HA 0.191 4.931 4.740 0.000 0.000 0.240 124 N C 0.819 176.354 175.510 0.042 0.000 1.307 124 N CA 0.130 53.168 53.050 -0.020 0.000 0.859 124 N CB 0.161 38.616 38.487 -0.053 0.000 1.260 124 N HN 0.226 nan 8.380 nan 0.000 0.501 125 G N 0.422 109.242 108.800 0.032 0.000 2.176 125 G HA2 -0.290 3.670 3.960 0.000 0.000 0.232 125 G HA3 -0.290 3.670 3.960 0.000 0.000 0.232 125 G C 0.631 175.615 174.900 0.140 0.000 0.986 125 G CA 0.260 45.408 45.100 0.080 0.000 0.643 125 G HN 0.309 nan 8.290 nan 0.000 0.522 126 L N 0.719 122.004 121.223 0.103 0.000 2.127 126 L HA 0.217 4.557 4.340 0.000 0.000 0.211 126 L C 2.285 179.197 176.870 0.071 0.000 1.089 126 L CA 2.247 57.164 54.840 0.129 0.000 0.757 126 L CB -0.254 41.851 42.059 0.076 0.000 0.899 126 L HN 0.425 nan 8.230 nan 0.000 0.434 127 L N -1.412 119.790 121.223 -0.035 0.000 2.629 127 L HA 0.020 4.360 4.340 0.000 0.000 0.230 127 L C 1.869 178.620 176.870 -0.199 0.000 1.151 127 L CA 0.044 54.802 54.840 -0.137 0.000 0.924 127 L CB -0.849 41.110 42.059 -0.166 0.000 1.137 127 L HN 0.173 nan 8.230 nan 0.000 0.457 128 T N -0.133 114.262 114.554 -0.264 0.000 2.635 128 T HA -0.220 4.130 4.350 0.000 0.000 0.267 128 T C 2.040 176.551 174.700 -0.315 0.000 1.040 128 T CA 2.416 64.247 62.100 -0.448 0.000 1.156 128 T CB -0.202 67.975 68.868 -1.151 0.000 0.863 128 T HN 0.574 nan 8.240 nan 0.000 0.430 129 T N 0.157 114.577 114.554 -0.223 0.000 2.985 129 T HA 0.038 4.388 4.350 0.000 0.000 0.266 129 T C 2.047 176.714 174.700 -0.055 0.000 1.076 129 T CA 0.570 62.609 62.100 -0.101 0.000 1.135 129 T CB -0.730 68.143 68.868 0.008 0.000 0.890 129 T HN 0.180 nan 8.240 nan 0.000 0.480 130 V N 1.942 121.800 119.914 -0.094 0.000 2.287 130 V HA -0.108 4.012 4.120 0.000 0.000 0.248 130 V C 2.735 178.826 176.094 -0.005 0.000 1.053 130 V CA 1.717 63.957 62.300 -0.100 0.000 1.027 130 V CB -0.711 30.768 31.823 -0.573 0.000 0.646 130 V HN 0.483 nan 8.190 nan 0.000 0.447 131 L N -0.783 120.392 121.223 -0.079 0.000 2.109 131 L HA -0.127 4.213 4.340 0.000 0.000 0.207 131 L C 2.542 179.434 176.870 0.036 0.000 1.086 131 L CA 1.424 56.274 54.840 0.017 0.000 0.760 131 L CB -0.663 41.381 42.059 -0.024 0.000 0.910 131 L HN 0.358 nan 8.230 nan 0.000 0.437 132 E N 0.323 120.501 120.200 -0.036 0.000 2.051 132 E HA -0.224 4.127 4.350 0.000 0.000 0.192 132 E C 1.997 178.555 176.600 -0.071 0.000 0.991 132 E CA 1.406 57.773 56.400 -0.055 0.000 0.799 132 E CB 0.096 29.743 29.700 -0.089 0.000 0.748 132 E HN 0.545 nan 8.360 nan 0.000 0.449 133 E N -0.954 119.182 120.200 -0.106 0.000 2.276 133 E HA -0.032 4.318 4.350 0.000 0.000 0.193 133 E C 1.752 178.152 176.600 -0.334 0.000 0.983 133 E CA 0.376 56.631 56.400 -0.241 0.000 0.861 133 E CB 0.250 29.756 29.700 -0.323 0.000 0.817 133 E HN 0.385 nan 8.360 nan 0.000 0.485 134 H N -0.376 118.691 119.070 -0.005 0.000 2.639 134 H HA 0.202 4.758 4.556 -0.000 0.000 0.267 134 H C 1.141 176.509 175.328 0.066 0.000 0.958 134 H CA 0.677 56.750 56.048 0.043 0.000 1.221 134 H CB 0.986 30.788 29.762 0.066 0.000 1.446 134 H HN 0.145 nan 8.280 nan 0.000 0.512 135 G N 1.289 110.185 108.800 0.160 0.000 2.877 135 G HA2 -0.237 3.723 3.960 0.000 0.000 0.279 135 G HA3 -0.237 3.723 3.960 0.000 0.000 0.279 135 G C -0.753 174.301 174.900 0.258 0.000 1.431 135 G CA 0.003 45.189 45.100 0.143 0.000 0.883 135 G HN 0.572 nan 8.290 nan 0.000 0.547 136 Y N -2.920 117.413 120.300 0.055 0.000 2.625 136 Y HA 0.773 5.323 4.550 -0.000 0.000 0.338 136 Y C 0.640 176.571 175.900 0.052 0.000 1.123 136 Y CA -1.264 56.874 58.100 0.064 0.000 1.046 136 Y CB 0.978 39.462 38.460 0.040 0.000 1.299 136 Y HN 0.451 nan 8.280 nan 0.000 0.464 137 L N 0.608 121.925 121.223 0.158 0.000 2.425 137 L HA 0.309 4.649 4.340 0.000 0.000 0.215 137 L C -0.143 176.785 176.870 0.098 0.000 1.065 137 L CA 0.495 55.373 54.840 0.063 0.000 0.842 137 L CB 0.341 42.465 42.059 0.109 0.000 1.033 137 L HN 0.856 nan 8.230 nan 0.000 0.474 138 E N -0.475 119.875 120.200 0.250 0.000 2.390 138 E HA 0.697 5.047 4.350 0.000 0.000 0.280 138 E C -1.510 175.146 176.600 0.093 0.000 0.992 138 E CA -0.970 55.510 56.400 0.133 0.000 0.790 138 E CB 2.291 32.067 29.700 0.126 0.000 1.248 138 E HN -0.087 nan 8.360 nan 0.000 0.447 139 A N 1.664 124.329 122.820 -0.259 0.000 2.486 139 A HA 0.713 5.033 4.320 0.000 0.000 0.300 139 A C -2.020 175.211 177.584 -0.588 0.000 1.048 139 A CA -0.642 51.221 52.037 -0.290 0.000 0.696 139 A CB 1.046 19.876 19.000 -0.283 0.000 1.278 139 A HN 0.530 nan 8.150 nan 0.000 0.405 140 Y N 0.038 120.358 120.300 0.034 0.000 2.524 140 Y HA 0.507 5.057 4.550 0.000 0.000 0.347 140 Y C 0.262 176.176 175.900 0.024 0.000 1.005 140 Y CA -0.632 57.491 58.100 0.038 0.000 1.025 140 Y CB 1.853 40.347 38.460 0.058 0.000 1.275 140 Y HN 0.775 nan 8.280 nan 0.000 0.460 141 E N 1.349 121.648 120.200 0.165 0.000 2.338 141 E HA 0.370 4.720 4.350 0.000 0.000 0.272 141 E C -1.234 175.431 176.600 0.107 0.000 1.029 141 E CA -0.383 56.079 56.400 0.104 0.000 0.872 141 E CB 0.976 30.719 29.700 0.071 0.000 1.015 141 E HN 0.454 nan 8.360 nan 0.000 0.417 142 V N 5.053 125.012 119.914 0.074 0.000 2.320 142 V HA 0.105 4.225 4.120 0.000 0.000 0.265 142 V C 0.956 177.047 176.094 -0.004 0.000 1.048 142 V CA 0.185 62.507 62.300 0.035 0.000 0.865 142 V CB 0.522 32.362 31.823 0.028 0.000 1.043 142 V HN 0.911 nan 8.190 nan 0.000 0.474 143 T N -0.676 113.870 114.554 -0.013 0.000 2.993 143 T HA 0.116 4.466 4.350 0.000 0.000 0.260 143 T C 0.920 175.588 174.700 -0.054 0.000 0.939 143 T CA 0.341 62.425 62.100 -0.027 0.000 0.886 143 T CB 0.400 69.272 68.868 0.007 0.000 1.209 143 T HN 0.472 nan 8.240 nan 0.000 0.518 144 S N 3.943 119.603 115.700 -0.067 0.000 2.510 144 S HA 0.255 4.725 4.470 0.000 0.000 0.279 144 S C -1.322 173.191 174.600 -0.145 0.000 1.284 144 S CA -1.292 56.861 58.200 -0.079 0.000 1.059 144 S CB 0.942 64.113 63.200 -0.049 0.000 0.901 144 S HN 0.164 nan 8.310 nan 0.000 0.491 145 P HA -0.023 nan 4.420 nan 0.000 0.236 145 P C 0.398 177.586 177.300 -0.187 0.000 1.172 145 P CA 0.660 63.680 63.100 -0.133 0.000 0.759 145 P CB 0.066 31.718 31.700 -0.080 0.000 0.843 146 K N 0.053 120.320 120.400 -0.221 0.000 2.283 146 K HA -0.042 4.278 4.320 0.000 0.000 0.202 146 K C 1.787 177.925 176.600 -0.771 0.000 1.048 146 K CA 1.395 57.480 56.287 -0.337 0.000 0.948 146 K CB -0.233 32.178 32.500 -0.149 0.000 0.742 146 K HN 0.196 nan 8.250 nan 0.000 0.458 147 V N -2.291 117.180 119.914 -0.737 0.000 3.548 147 V HA 0.335 4.455 4.120 0.000 0.000 0.279 147 V C 0.320 176.176 176.094 -0.396 0.000 1.446 147 V CA -0.567 61.214 62.300 -0.864 0.000 1.023 147 V CB -0.422 30.887 31.823 -0.858 0.000 0.820 147 V HN 0.159 nan 8.190 nan 0.000 0.438 148 I N -2.812 117.585 120.570 -0.289 0.000 3.002 148 I HA 0.812 4.982 4.170 0.000 0.000 0.310 148 I C -3.007 173.011 176.117 -0.165 0.000 1.087 148 I CA -2.824 58.357 61.300 -0.199 0.000 1.017 148 I CB 1.795 39.678 38.000 -0.195 0.000 1.226 148 I HN -0.195 nan 8.210 nan 0.000 0.443 149 P HA 0.173 nan 4.420 nan 0.000 0.271 149 P C -0.098 177.146 177.300 -0.093 0.000 1.216 149 P CA -0.011 63.026 63.100 -0.105 0.000 0.776 149 P CB 0.693 32.337 31.700 -0.094 0.000 0.881 150 E N 1.141 121.301 120.200 -0.067 0.000 2.085 150 E HA -0.197 4.153 4.350 0.000 0.000 0.194 150 E C 0.285 176.866 176.600 -0.031 0.000 0.994 150 E CA 1.236 57.608 56.400 -0.047 0.000 0.801 150 E CB 0.035 29.714 29.700 -0.034 0.000 0.743 150 E HN 0.557 nan 8.360 nan 0.000 0.453 151 Q N 0.992 120.777 119.800 -0.025 0.000 2.700 151 Q HA 0.225 4.565 4.340 0.000 0.000 0.249 151 Q C -2.447 173.554 176.000 0.001 0.000 1.033 151 Q CA -1.653 54.148 55.803 -0.003 0.000 0.804 151 Q CB 1.509 30.249 28.738 0.004 0.000 1.164 151 Q HN 0.097 nan 8.270 nan 0.000 0.500 152 P HA 0.015 nan 4.420 nan 0.000 0.271 152 P C -0.224 177.143 177.300 0.112 0.000 1.216 152 P CA -0.256 62.843 63.100 -0.000 0.000 0.771 152 P CB 0.831 32.459 31.700 -0.120 0.000 0.864 153 E N 5.073 125.339 120.200 0.109 0.000 2.606 153 E HA -0.054 4.296 4.350 0.000 0.000 0.248 153 E C -1.537 175.192 176.600 0.216 0.000 1.005 153 E CA -0.891 55.599 56.400 0.151 0.000 0.946 153 E CB 0.012 29.810 29.700 0.163 0.000 0.928 153 E HN 0.297 nan 8.360 nan 0.000 0.494 154 P HA -0.145 nan 4.420 nan 0.000 0.216 154 P C 0.685 177.946 177.300 -0.066 0.000 1.150 154 P CA 1.605 64.723 63.100 0.030 0.000 0.837 154 P CB 0.138 31.837 31.700 -0.003 0.000 0.786 155 T N -6.141 108.430 114.554 0.028 0.000 3.122 155 T HA 0.151 4.501 4.350 0.000 0.000 0.250 155 T C 0.286 175.046 174.700 0.099 0.000 1.067 155 T CA -0.070 62.032 62.100 0.005 0.000 0.966 155 T CB -0.644 68.221 68.868 -0.006 0.000 1.002 155 T HN -0.144 nan 8.240 nan 0.000 0.542 156 F N 1.579 121.560 119.950 0.053 0.000 2.623 156 F HA 0.462 4.989 4.527 0.000 0.000 0.361 156 F C -0.044 175.835 175.800 0.133 0.000 1.469 156 F CA -2.799 55.255 58.000 0.089 0.000 1.126 156 F CB -0.022 39.025 39.000 0.077 0.000 1.221 156 F HN -0.005 nan 8.300 nan 0.000 0.536 157 Y N -0.291 120.024 120.300 0.025 0.000 2.421 157 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 157 Y C 2.473 178.270 175.900 -0.172 0.000 1.136 157 Y CA 0.993 58.902 58.100 -0.318 0.000 1.255 157 Y CB -0.926 36.936 38.460 -0.996 0.000 0.991 157 Y HN 0.125 nan 8.280 nan 0.000 0.552 158 S N -0.451 115.456 115.700 0.345 0.000 2.419 158 S HA -0.213 4.257 4.470 0.000 0.000 0.235 158 S C 2.161 176.951 174.600 0.318 0.000 1.019 158 S CA 1.446 59.937 58.200 0.485 0.000 0.982 158 S CB -0.084 63.469 63.200 0.589 0.000 0.789 158 S HN 0.479 nan 8.310 nan 0.000 0.490 159 R N 0.794 121.348 120.500 0.089 0.000 2.075 159 R HA 0.043 4.383 4.340 0.000 0.000 0.220 159 R C 1.836 178.017 176.300 -0.199 0.000 1.118 159 R CA 0.765 56.697 56.100 -0.280 0.000 0.986 159 R CB -0.008 29.670 30.300 -1.037 0.000 0.884 159 R HN 0.181 nan 8.270 nan 0.000 0.439 160 E N 0.288 120.383 120.200 -0.175 0.000 2.106 160 E HA -0.124 4.226 4.350 0.000 0.000 0.192 160 E C 1.532 178.006 176.600 -0.210 0.000 0.984 160 E CA 1.109 57.390 56.400 -0.198 0.000 0.806 160 E CB 0.149 29.721 29.700 -0.213 0.000 0.750 160 E HN 0.358 nan 8.360 nan 0.000 0.458 161 M N -0.387 119.097 119.600 -0.193 0.000 2.313 161 M HA 0.143 4.623 4.480 0.000 0.000 0.273 161 M C 1.376 177.708 176.300 0.054 0.000 1.049 161 M CA 0.071 55.289 55.300 -0.137 0.000 1.004 161 M CB 0.989 33.446 32.600 -0.239 0.000 1.461 161 M HN -0.109 nan 8.290 nan 0.000 0.514 162 V N -1.014 118.946 119.914 0.076 0.000 3.442 162 V HA 0.302 4.422 4.120 0.000 0.000 0.205 162 V C 2.239 178.332 176.094 -0.002 0.000 1.320 162 V CA 1.001 63.375 62.300 0.123 0.000 1.306 162 V CB -0.754 31.236 31.823 0.278 0.000 1.267 162 V HN 0.263 nan 8.190 nan 0.000 0.538 163 A N 0.573 123.352 122.820 -0.068 0.000 1.851 163 A HA -0.175 4.145 4.320 0.000 0.000 0.216 163 A C 2.119 179.571 177.584 -0.221 0.000 1.195 163 A CA 2.298 54.177 52.037 -0.264 0.000 0.622 163 A CB -0.668 18.125 19.000 -0.345 0.000 0.831 163 A HN 0.469 nan 8.150 nan 0.000 0.444 164 I N 0.455 120.927 120.570 -0.164 0.000 2.099 164 I HA -0.187 3.983 4.170 0.000 0.000 0.239 164 I C -0.341 175.759 176.117 -0.028 0.000 1.066 164 I CA 1.896 63.128 61.300 -0.114 0.000 1.324 164 I CB -1.130 36.814 38.000 -0.094 0.000 1.037 164 I HN 0.288 nan 8.210 nan 0.000 0.401 165 P HA -0.158 nan 4.420 nan 0.000 0.218 165 P C 1.743 179.026 177.300 -0.028 0.000 1.149 165 P CA 1.983 65.066 63.100 -0.029 0.000 0.817 165 P CB -0.193 31.463 31.700 -0.074 0.000 0.785 166 S N 0.538 116.201 115.700 -0.061 0.000 2.370 166 S HA -0.155 4.315 4.470 0.000 0.000 0.226 166 S C 2.245 176.775 174.600 -0.117 0.000 1.033 166 S CA 1.425 59.576 58.200 -0.081 0.000 1.011 166 S CB -1.430 61.699 63.200 -0.119 0.000 0.852 166 S HN 0.155 nan 8.310 nan 0.000 0.457 167 A N 1.794 124.511 122.820 -0.171 0.000 1.930 167 A HA -0.078 4.242 4.320 0.000 0.000 0.217 167 A C 2.183 179.637 177.584 -0.217 0.000 1.175 167 A CA 1.363 53.261 52.037 -0.231 0.000 0.627 167 A CB -1.120 17.695 19.000 -0.309 0.000 0.815 167 A HN 0.733 nan 8.150 nan 0.000 0.443 168 H N -0.197 118.793 119.070 -0.134 0.000 2.353 168 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 168 H C 2.063 177.388 175.328 -0.005 0.000 1.090 168 H CA 1.767 57.751 56.048 -0.107 0.000 1.327 168 H CB -0.222 29.377 29.762 -0.273 0.000 1.383 168 H HN 0.424 nan 8.280 nan 0.000 0.508 169 L N 0.121 121.397 121.223 0.088 0.000 2.056 169 L HA -0.115 4.225 4.340 0.000 0.000 0.207 169 L C 2.934 179.821 176.870 0.029 0.000 1.078 169 L CA 0.900 55.795 54.840 0.092 0.000 0.749 169 L CB -0.455 41.638 42.059 0.056 0.000 0.901 169 L HN 0.185 nan 8.230 nan 0.000 0.433 170 A N 0.052 122.853 122.820 -0.032 0.000 1.972 170 A HA -0.127 4.193 4.320 0.000 0.000 0.219 170 A C 2.387 179.947 177.584 -0.039 0.000 1.169 170 A CA 1.625 53.625 52.037 -0.061 0.000 0.635 170 A CB -0.611 18.323 19.000 -0.110 0.000 0.810 170 A HN 0.394 nan 8.150 nan 0.000 0.446 171 A N -2.058 120.744 122.820 -0.030 0.000 2.206 171 A HA 0.399 4.719 4.320 0.000 0.000 0.211 171 A C 1.712 179.319 177.584 0.039 0.000 1.158 171 A CA 1.325 53.356 52.037 -0.010 0.000 0.761 171 A CB -0.727 18.250 19.000 -0.037 0.000 0.801 171 A HN 1.848 nan 8.150 nan 0.000 0.473 172 G N -2.192 106.646 108.800 0.063 0.000 2.168 172 G HA2 -0.206 3.754 3.960 0.000 0.000 0.197 172 G HA3 -0.206 3.754 3.960 0.000 0.000 0.197 172 G C 0.027 174.972 174.900 0.076 0.000 0.997 172 G CA -0.130 44.999 45.100 0.048 0.000 0.658 172 G HN 0.570 nan 8.290 nan 0.000 0.513 173 F N 3.028 122.979 119.950 0.001 0.000 2.578 173 F HA 0.484 5.011 4.527 0.000 0.000 0.381 173 F C -1.399 174.380 175.800 -0.035 0.000 1.069 173 F CA -1.425 56.572 58.000 -0.004 0.000 1.231 173 F CB 0.652 39.667 39.000 0.025 0.000 1.086 173 F HN -0.015 nan 8.300 nan 0.000 0.564 174 P HA -0.065 nan 4.420 nan 0.000 0.264 174 P C 0.543 177.764 177.300 -0.133 0.000 1.193 174 P CA -0.025 62.910 63.100 -0.274 0.000 0.763 174 P CB 0.739 32.209 31.700 -0.384 0.000 0.810 175 L N 4.337 125.518 121.223 -0.071 0.000 2.042 175 L HA -0.208 4.132 4.340 0.000 0.000 0.210 175 L C 1.951 178.584 176.870 -0.395 0.000 1.076 175 L CA 2.472 57.266 54.840 -0.077 0.000 0.749 175 L CB -1.294 40.762 42.059 -0.004 0.000 0.893 175 L HN 0.398 nan 8.230 nan 0.000 0.432 176 S N -1.949 113.431 115.700 -0.535 0.000 2.515 176 S HA -0.086 4.384 4.470 0.000 0.000 0.231 176 S C 1.530 175.851 174.600 -0.465 0.000 0.987 176 S CA 0.840 58.500 58.200 -0.901 0.000 0.936 176 S CB -0.575 62.379 63.200 -0.410 0.000 0.766 176 S HN 0.666 nan 8.310 nan 0.000 0.528 177 E N 0.995 121.049 120.200 -0.242 0.000 2.479 177 E HA 0.060 4.410 4.350 0.000 0.000 0.193 177 E C 1.819 178.540 176.600 0.201 0.000 1.049 177 E CA 0.462 56.825 56.400 -0.061 0.000 0.870 177 E CB 0.306 29.848 29.700 -0.264 0.000 0.944 177 E HN 0.628 nan 8.360 nan 0.000 0.492 178 V N -2.118 117.884 119.914 0.147 0.000 2.809 178 V HA 0.166 4.286 4.120 0.000 0.000 0.256 178 V C 0.851 176.980 176.094 0.058 0.000 1.080 178 V CA 1.100 63.465 62.300 0.108 0.000 1.102 178 V CB -0.259 31.595 31.823 0.051 0.000 0.705 178 V HN 0.172 nan 8.190 nan 0.000 0.475 179 G N 0.455 109.295 108.800 0.067 0.000 2.327 179 G HA2 0.332 4.292 3.960 0.000 0.000 0.291 179 G HA3 0.332 4.292 3.960 0.000 0.000 0.291 179 G C -0.636 174.363 174.900 0.165 0.000 1.290 179 G CA -0.695 44.462 45.100 0.095 0.000 0.857 179 G HN 0.776 nan 8.290 nan 0.000 0.520 180 R N 0.034 120.626 120.500 0.152 0.000 2.641 180 R HA 0.514 4.854 4.340 0.000 0.000 0.269 180 R C -2.457 173.982 176.300 0.232 0.000 1.074 180 R CA -0.825 55.379 56.100 0.172 0.000 1.133 180 R CB 0.410 30.770 30.300 0.099 0.000 1.029 180 R HN 0.251 nan 8.270 nan 0.000 0.488 181 P HA 0.051 nan 4.420 nan 0.000 0.271 181 P C -0.783 176.491 177.300 -0.044 0.000 1.218 181 P CA -0.079 63.013 63.100 -0.014 0.000 0.780 181 P CB 0.558 32.242 31.700 -0.026 0.000 0.901 182 L N 2.306 123.457 121.223 -0.120 0.000 2.309 182 L HA 0.323 4.663 4.340 0.000 0.000 0.282 182 L C 0.988 177.821 176.870 -0.061 0.000 1.036 182 L CA -0.588 54.200 54.840 -0.085 0.000 0.806 182 L CB 0.883 42.880 42.059 -0.104 0.000 1.220 182 L HN 0.324 nan 8.230 nan 0.000 0.429 183 E N 0.889 121.056 120.200 -0.055 0.000 2.373 183 E HA -0.043 4.307 4.350 0.000 0.000 0.263 183 E C 0.101 176.688 176.600 -0.023 0.000 1.073 183 E CA -0.193 56.211 56.400 0.006 0.000 0.894 183 E CB 1.251 31.012 29.700 0.101 0.000 1.008 183 E HN 0.561 nan 8.360 nan 0.000 0.420 184 D N 0.953 121.411 120.400 0.097 0.000 2.133 184 D HA -0.246 4.394 4.640 0.000 0.000 0.195 184 D C 1.782 178.109 176.300 0.044 0.000 0.997 184 D CA 1.517 55.590 54.000 0.123 0.000 0.840 184 D CB 0.096 40.998 40.800 0.169 0.000 0.947 184 D HN 0.635 nan 8.370 nan 0.000 0.452 185 H N 0.083 119.168 119.070 0.026 0.000 2.518 185 H HA 0.000 4.556 4.556 -0.000 0.000 0.289 185 H C 1.118 176.449 175.328 0.004 0.000 1.051 185 H CA 1.157 57.211 56.048 0.011 0.000 1.280 185 H CB -0.301 29.466 29.762 0.010 0.000 1.380 185 H HN 0.376 nan 8.280 nan 0.000 0.566 186 E N 0.700 120.547 120.200 -0.588 0.000 2.481 186 E HA 0.173 4.523 4.350 0.000 0.000 0.195 186 E C 0.121 176.611 176.600 -0.184 0.000 1.047 186 E CA -0.122 56.038 56.400 -0.399 0.000 0.867 186 E CB 0.395 29.867 29.700 -0.380 0.000 0.858 186 E HN 0.477 nan 8.360 nan 0.000 0.513 187 I N 1.893 122.375 120.570 -0.146 0.000 2.304 187 I HA 0.066 4.236 4.170 0.000 0.000 0.291 187 I C 0.009 176.072 176.117 -0.090 0.000 1.018 187 I CA -0.628 60.598 61.300 -0.123 0.000 1.260 187 I CB 1.383 39.282 38.000 -0.169 0.000 1.390 187 I HN -0.237 nan 8.210 nan 0.000 0.475 188 V N 7.014 126.886 119.914 -0.070 0.000 2.740 188 V HA 0.152 4.272 4.120 0.000 0.000 0.303 188 V C 0.366 176.419 176.094 -0.069 0.000 1.054 188 V CA 0.068 62.341 62.300 -0.044 0.000 1.106 188 V CB 0.819 32.631 31.823 -0.018 0.000 0.957 188 V HN 0.622 nan 8.190 nan 0.000 0.486 189 R N 2.846 123.307 120.500 -0.064 0.000 2.750 189 R HA 0.649 4.989 4.340 0.000 0.000 0.281 189 R C -0.655 175.617 176.300 -0.048 0.000 0.972 189 R CA -0.570 55.444 56.100 -0.144 0.000 0.912 189 R CB 1.604 31.815 30.300 -0.149 0.000 1.187 189 R HN 0.603 nan 8.270 nan 0.000 0.464 190 F N -0.568 119.372 119.950 -0.018 0.000 2.408 190 F HA 0.590 5.117 4.527 -0.000 0.000 0.325 190 F C -0.088 175.705 175.800 -0.011 0.000 1.082 190 F CA -1.163 56.830 58.000 -0.013 0.000 1.032 190 F CB 0.680 39.672 39.000 -0.015 0.000 1.259 190 F HN 0.162 nan 8.300 nan 0.000 0.503 191 N N 1.646 120.519 118.700 0.288 0.000 2.444 191 N HA 0.257 4.997 4.740 0.000 0.000 0.271 191 N C -0.709 174.967 175.510 0.278 0.000 1.069 191 N CA -0.365 52.793 53.050 0.180 0.000 0.965 191 N CB 0.976 39.530 38.487 0.112 0.000 1.092 191 N HN 0.565 nan 8.380 nan 0.000 0.476 192 R N 2.294 122.906 120.500 0.186 0.000 2.265 192 R HA 0.274 4.614 4.340 0.000 0.000 0.314 192 R C -1.827 174.534 176.300 0.102 0.000 1.053 192 R CA -1.227 54.985 56.100 0.187 0.000 0.931 192 R CB 0.424 30.797 30.300 0.122 0.000 1.024 192 R HN 0.417 nan 8.270 nan 0.000 0.457 193 P HA 0.064 nan 4.420 nan 0.000 0.268 193 P C -1.183 176.145 177.300 0.047 0.000 1.204 193 P CA -0.234 62.896 63.100 0.051 0.000 0.768 193 P CB 1.132 32.853 31.700 0.035 0.000 0.842 194 A N 3.489 126.331 122.820 0.036 0.000 2.327 194 A HA 0.355 4.675 4.320 0.000 0.000 0.283 194 A C 0.135 177.737 177.584 0.031 0.000 1.127 194 A CA -0.677 51.378 52.037 0.031 0.000 0.810 194 A CB 0.458 19.471 19.000 0.021 0.000 1.066 194 A HN 0.416 nan 8.150 nan 0.000 0.492 195 V N 3.931 123.865 119.914 0.034 0.000 2.521 195 V HA 0.121 4.241 4.120 0.000 0.000 0.286 195 V C 0.324 176.431 176.094 0.021 0.000 1.034 195 V CA 0.011 62.331 62.300 0.033 0.000 1.045 195 V CB 0.426 32.273 31.823 0.041 0.000 0.974 195 V HN 0.939 nan 8.190 nan 0.000 0.480 196 E N 4.820 125.032 120.200 0.018 0.000 2.222 196 E HA 0.392 4.742 4.350 0.000 0.000 0.272 196 E C -0.698 175.907 176.600 0.009 0.000 0.982 196 E CA -0.794 55.613 56.400 0.012 0.000 0.842 196 E CB 1.918 31.626 29.700 0.013 0.000 1.144 196 E HN 0.550 nan 8.360 nan 0.000 0.397 197 Q N 1.403 121.206 119.800 0.005 0.000 2.278 197 Q HA 0.163 4.503 4.340 0.000 0.000 0.257 197 Q C -1.370 174.633 176.000 0.003 0.000 0.928 197 Q CA -0.290 55.515 55.803 0.003 0.000 0.932 197 Q CB 1.040 29.777 28.738 -0.001 0.000 1.221 197 Q HN 0.395 nan 8.270 nan 0.000 0.434 198 D N 2.970 123.372 120.400 0.004 0.000 2.363 198 D HA 0.411 5.051 4.640 0.000 0.000 0.258 198 D C 0.339 176.641 176.300 0.003 0.000 1.259 198 D CA 0.736 54.738 54.000 0.004 0.000 0.921 198 D CB 0.191 40.995 40.800 0.007 0.000 1.201 198 D HN 0.811 nan 8.370 nan 0.000 0.524 199 G N 3.179 111.979 108.800 0.001 0.000 2.588 199 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 199 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 199 G C 0.474 175.373 174.900 -0.002 0.000 1.211 199 G CA 0.063 45.163 45.100 -0.000 0.000 0.958 199 G HN 0.421 nan 8.290 nan 0.000 0.543 200 E N 1.974 122.173 120.200 -0.002 0.000 2.651 200 E HA 0.579 4.929 4.350 0.000 0.000 0.208 200 E C 0.850 177.449 176.600 -0.002 0.000 0.997 200 E CA 0.690 57.088 56.400 -0.004 0.000 1.020 200 E CB 0.322 30.019 29.700 -0.005 0.000 1.052 200 E HN 0.923 nan 8.360 nan 0.000 0.465 201 A N 0.636 123.457 122.820 0.001 0.000 2.295 201 A HA 0.681 5.001 4.320 0.000 0.000 0.318 201 A C -0.387 177.200 177.584 0.004 0.000 1.134 201 A CA -0.464 51.576 52.037 0.004 0.000 0.827 201 A CB 0.689 19.693 19.000 0.008 0.000 1.136 201 A HN 0.215 nan 8.150 nan 0.000 0.493 202 L N 1.504 122.730 121.223 0.006 0.000 2.322 202 L HA 0.549 4.889 4.340 0.000 0.000 0.281 202 L C -1.024 175.856 176.870 0.016 0.000 1.014 202 L CA -0.782 54.063 54.840 0.009 0.000 0.815 202 L CB 1.947 44.009 42.059 0.004 0.000 1.247 202 L HN 0.405 nan 8.230 nan 0.000 0.421 203 V N 2.609 122.535 119.914 0.019 0.000 2.376 203 V HA 0.718 4.838 4.120 0.000 0.000 0.287 203 V C 0.394 176.505 176.094 0.028 0.000 1.015 203 V CA -0.266 62.048 62.300 0.023 0.000 0.834 203 V CB 1.107 32.942 31.823 0.020 0.000 1.001 203 V HN 0.947 nan 8.190 nan 0.000 0.428 204 G N 2.927 111.747 108.800 0.033 0.000 3.252 204 G HA2 0.769 4.729 3.960 0.000 0.000 0.181 204 G HA3 0.769 4.729 3.960 0.000 0.000 0.181 204 G C -1.175 173.746 174.900 0.035 0.000 1.187 204 G CA -0.556 44.566 45.100 0.038 0.000 0.886 204 G HN 0.638 nan 8.290 nan 0.000 0.615 205 V N -1.044 118.891 119.914 0.036 0.000 3.114 205 V HA 0.564 4.684 4.120 0.000 0.000 0.308 205 V C -0.723 175.391 176.094 0.033 0.000 1.168 205 V CA -0.735 61.584 62.300 0.031 0.000 1.015 205 V CB 2.215 34.050 31.823 0.020 0.000 1.050 205 V HN 0.542 nan 8.190 nan 0.000 0.433 206 V N 4.789 124.724 119.914 0.034 0.000 2.446 206 V HA 0.174 4.294 4.120 0.000 0.000 0.276 206 V C 1.411 177.518 176.094 0.022 0.000 1.030 206 V CA 1.027 63.349 62.300 0.037 0.000 1.033 206 V CB 0.769 32.613 31.823 0.035 0.000 0.993 206 V HN 1.108 nan 8.190 nan 0.000 0.477 207 S N 3.454 119.171 115.700 0.029 0.000 2.458 207 S HA 0.487 4.957 4.470 0.000 0.000 0.223 207 S C 0.640 175.244 174.600 0.006 0.000 1.019 207 S CA 0.359 58.559 58.200 0.000 0.000 0.937 207 S CB 0.337 63.511 63.200 -0.042 0.000 0.788 207 S HN 1.299 nan 8.310 nan 0.000 0.511 208 A N 0.684 123.519 122.820 0.026 0.000 2.594 208 A HA 0.585 4.905 4.320 0.000 0.000 0.296 208 A C -1.310 176.157 177.584 -0.194 0.000 1.056 208 A CA -0.835 51.160 52.037 -0.069 0.000 0.693 208 A CB 0.598 19.572 19.000 -0.044 0.000 1.278 208 A HN 0.176 nan 8.150 nan 0.000 0.408 209 I N 1.890 122.271 120.570 -0.315 0.000 2.371 209 I HA 0.233 4.403 4.170 0.000 0.000 0.290 209 I C -0.061 175.530 176.117 -0.877 0.000 1.028 209 I CA -0.104 60.894 61.300 -0.504 0.000 1.345 209 I CB 1.148 38.916 38.000 -0.387 0.000 1.407 209 I HN 0.744 nan 8.210 nan 0.000 0.501 210 D N 6.662 126.548 120.400 -0.857 0.000 2.483 210 D HA 0.101 4.741 4.640 0.000 0.000 0.220 210 D C 0.106 176.111 176.300 -0.491 0.000 1.173 210 D CA -0.142 53.323 54.000 -0.891 0.000 0.964 210 D CB 0.138 40.350 40.800 -0.980 0.000 1.046 210 D HN 0.262 nan 8.370 nan 0.000 0.517 211 H N 3.321 122.228 119.070 -0.271 0.000 2.629 211 H HA 0.191 4.747 4.556 -0.000 0.000 0.357 211 H C -1.429 173.583 175.328 -0.526 0.000 1.121 211 H CA -1.590 54.310 56.048 -0.246 0.000 1.406 211 H CB 0.756 30.424 29.762 -0.155 0.000 1.456 211 H HN 0.419 nan 8.280 nan 0.000 0.579 212 P HA 0.062 nan 4.420 nan 0.000 0.261 212 P C 0.496 177.624 177.300 -0.287 0.000 1.352 212 P CA 0.264 63.122 63.100 -0.403 0.000 0.891 212 P CB 0.044 31.482 31.700 -0.436 0.000 1.383 213 F N 0.326 120.304 119.950 0.048 0.000 2.473 213 F HA 0.327 4.854 4.527 -0.000 0.000 0.294 213 F C 1.936 177.573 175.800 -0.272 0.000 1.103 213 F CA 0.633 58.586 58.000 -0.078 0.000 1.442 213 F CB -1.235 37.670 39.000 -0.158 0.000 1.097 213 F HN 0.083 nan 8.300 nan 0.000 0.547 214 G N 0.955 109.526 108.800 -0.382 0.000 2.160 214 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 214 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 214 G C -0.049 174.632 174.900 -0.366 0.000 1.022 214 G CA -0.178 44.413 45.100 -0.847 0.000 0.741 214 G HN 0.289 nan 8.290 nan 0.000 0.508 215 N N -0.711 117.901 118.700 -0.147 0.000 2.467 215 N HA 0.437 5.177 4.740 0.000 0.000 0.262 215 N C 0.183 175.645 175.510 -0.080 0.000 1.234 215 N CA -0.060 53.000 53.050 0.016 0.000 0.952 215 N CB 1.581 40.242 38.487 0.290 0.000 1.158 215 N HN 0.113 nan 8.380 nan 0.000 0.463 216 V N 1.733 121.681 119.914 0.057 0.000 2.357 216 V HA 0.262 4.382 4.120 0.000 0.000 0.284 216 V C -0.704 175.533 176.094 0.239 0.000 1.018 216 V CA -0.770 61.553 62.300 0.039 0.000 0.841 216 V CB 0.573 32.391 31.823 -0.007 0.000 0.991 216 V HN 0.509 nan 8.190 nan 0.000 0.437 217 W N 3.252 124.518 121.300 -0.057 0.000 2.469 217 W HA 0.665 5.325 4.660 -0.000 0.000 0.320 217 W C 0.680 177.152 176.519 -0.079 0.000 1.086 217 W CA -0.924 56.377 57.345 -0.074 0.000 1.211 217 W CB 1.575 30.997 29.460 -0.065 0.000 1.298 217 W HN 0.660 nan 8.180 nan 0.000 0.525 218 T N -0.766 113.859 114.554 0.118 0.000 2.937 218 T HA 0.260 4.610 4.350 0.000 0.000 0.283 218 T C 0.673 175.389 174.700 0.027 0.000 1.012 218 T CA -0.771 61.367 62.100 0.063 0.000 0.997 218 T CB 1.312 70.211 68.868 0.052 0.000 1.136 218 T HN 0.372 nan 8.240 nan 0.000 0.551 219 N N 0.083 118.806 118.700 0.039 0.000 2.313 219 N HA 0.092 4.832 4.740 0.000 0.000 0.207 219 N C -0.222 175.457 175.510 0.281 0.000 1.141 219 N CA -0.319 52.778 53.050 0.078 0.000 0.830 219 N CB -0.575 37.931 38.487 0.032 0.000 1.008 219 N HN 0.691 nan 8.380 nan 0.000 0.481 220 I N 1.545 122.257 120.570 0.237 0.000 2.322 220 I HA 0.076 4.246 4.170 0.000 0.000 0.292 220 I C 0.347 176.549 176.117 0.142 0.000 1.060 220 I CA -0.617 60.777 61.300 0.156 0.000 1.309 220 I CB 0.069 38.104 38.000 0.058 0.000 1.415 220 I HN 0.090 nan 8.210 nan 0.000 0.492 221 H N 5.833 124.853 119.070 -0.083 0.000 2.547 221 H HA 0.190 4.746 4.556 -0.000 0.000 0.362 221 H C 1.372 176.510 175.328 -0.315 0.000 1.181 221 H CA -0.283 55.506 56.048 -0.431 0.000 1.376 221 H CB 0.963 30.435 29.762 -0.483 0.000 1.488 221 H HN 0.533 nan 8.280 nan 0.000 0.583 222 R N 0.595 120.575 120.500 -0.867 0.000 2.139 222 R HA -0.171 4.169 4.340 0.000 0.000 0.243 222 R C 1.439 177.568 176.300 -0.285 0.000 1.145 222 R CA 1.931 57.704 56.100 -0.545 0.000 0.976 222 R CB -1.014 28.924 30.300 -0.603 0.000 0.866 222 R HN 0.699 nan 8.270 nan 0.000 0.449 223 T N -1.005 113.486 114.554 -0.106 0.000 2.867 223 T HA -0.101 4.249 4.350 0.000 0.000 0.268 223 T C 1.407 176.084 174.700 -0.039 0.000 1.057 223 T CA 1.277 63.369 62.100 -0.013 0.000 1.136 223 T CB -0.255 68.654 68.868 0.068 0.000 0.874 223 T HN 0.204 nan 8.240 nan 0.000 0.466 224 D N 1.403 121.787 120.400 -0.026 0.000 2.178 224 D HA 0.022 4.662 4.640 0.000 0.000 0.201 224 D C 2.109 178.373 176.300 -0.061 0.000 0.980 224 D CA 0.792 54.773 54.000 -0.033 0.000 0.842 224 D CB -0.099 40.696 40.800 -0.008 0.000 0.948 224 D HN 0.411 nan 8.370 nan 0.000 0.472 225 L N 0.993 122.156 121.223 -0.101 0.000 2.095 225 L HA -0.079 4.261 4.340 0.000 0.000 0.204 225 L C 2.477 179.280 176.870 -0.111 0.000 1.080 225 L CA 0.797 55.568 54.840 -0.115 0.000 0.759 225 L CB -0.418 41.542 42.059 -0.166 0.000 0.914 225 L HN 0.054 nan 8.230 nan 0.000 0.439 226 E N 1.468 121.594 120.200 -0.123 0.000 2.347 226 E HA -0.244 4.106 4.350 0.000 0.000 0.196 226 E C 1.850 178.404 176.600 -0.076 0.000 1.008 226 E CA 0.898 57.233 56.400 -0.108 0.000 0.852 226 E CB -0.193 29.436 29.700 -0.119 0.000 0.783 226 E HN 0.542 nan 8.360 nan 0.000 0.505 227 K N 1.119 121.480 120.400 -0.065 0.000 2.418 227 K HA 0.145 4.465 4.320 0.000 0.000 0.195 227 K C 1.636 178.210 176.600 -0.042 0.000 1.035 227 K CA 0.741 56.999 56.287 -0.048 0.000 1.003 227 K CB 0.241 32.716 32.500 -0.041 0.000 0.793 227 K HN 0.096 nan 8.250 nan 0.000 0.494 228 A N 0.935 123.727 122.820 -0.047 0.000 2.345 228 A HA 0.331 4.651 4.320 0.000 0.000 0.225 228 A C 1.282 178.842 177.584 -0.040 0.000 1.243 228 A CA 0.246 52.259 52.037 -0.039 0.000 0.875 228 A CB -0.323 18.655 19.000 -0.037 0.000 0.929 228 A HN 0.516 nan 8.150 nan 0.000 0.502 229 G N -0.186 108.585 108.800 -0.048 0.000 2.179 229 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 229 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 229 G C 0.065 174.934 174.900 -0.052 0.000 1.010 229 G CA 0.509 45.581 45.100 -0.047 0.000 0.736 229 G HN 0.523 nan 8.290 nan 0.000 0.513 230 I N 1.424 121.954 120.570 -0.067 0.000 2.301 230 I HA 0.528 4.698 4.170 0.000 0.000 0.292 230 I C 1.107 177.156 176.117 -0.114 0.000 1.046 230 I CA 0.162 61.418 61.300 -0.074 0.000 1.282 230 I CB 1.030 38.988 38.000 -0.071 0.000 1.409 230 I HN 0.169 nan 8.210 nan 0.000 0.484 231 G N 4.692 113.432 108.800 -0.099 0.000 2.685 231 G HA2 0.479 4.439 3.960 0.000 0.000 0.298 231 G HA3 0.479 4.439 3.960 0.000 0.000 0.298 231 G C -1.113 173.736 174.900 -0.086 0.000 1.277 231 G CA -0.553 44.460 45.100 -0.145 0.000 0.986 231 G HN 0.267 nan 8.290 nan 0.000 0.487 232 Y N -0.060 120.213 120.300 -0.045 0.000 2.904 232 Y HA 0.278 4.828 4.550 0.000 0.000 0.336 232 Y C 1.694 177.578 175.900 -0.027 0.000 1.263 232 Y CA 1.622 59.699 58.100 -0.037 0.000 1.547 232 Y CB 0.754 39.190 38.460 -0.040 0.000 1.272 232 Y HN 1.131 nan 8.280 nan 0.000 0.596 233 G N 0.487 109.383 108.800 0.161 0.000 2.195 233 G HA2 -0.118 3.842 3.960 0.000 0.000 0.224 233 G HA3 -0.118 3.842 3.960 0.000 0.000 0.224 233 G C 0.114 175.044 174.900 0.051 0.000 0.990 233 G CA -0.278 44.870 45.100 0.079 0.000 0.639 233 G HN 1.051 nan 8.290 nan 0.000 0.514 234 A N 0.266 123.113 122.820 0.046 0.000 2.331 234 A HA 0.798 5.118 4.320 0.000 0.000 0.283 234 A C 0.480 178.081 177.584 0.029 0.000 1.142 234 A CA -0.227 51.825 52.037 0.024 0.000 0.812 234 A CB 0.420 19.422 19.000 0.005 0.000 1.074 234 A HN 0.407 nan 8.150 nan 0.000 0.497 235 R N 1.665 122.179 120.500 0.023 0.000 2.210 235 R HA 0.455 4.795 4.340 0.000 0.000 0.338 235 R C -0.921 175.395 176.300 0.026 0.000 1.062 235 R CA 0.192 56.308 56.100 0.028 0.000 0.902 235 R CB 0.285 30.599 30.300 0.024 0.000 1.050 235 R HN 0.674 nan 8.270 nan 0.000 0.461 236 L N 2.810 124.054 121.223 0.036 0.000 2.334 236 L HA 0.552 4.892 4.340 0.000 0.000 0.273 236 L C 0.195 177.095 176.870 0.050 0.000 1.013 236 L CA -0.903 53.959 54.840 0.036 0.000 0.816 236 L CB 1.851 43.931 42.059 0.034 0.000 1.278 236 L HN 0.419 nan 8.230 nan 0.000 0.431 237 R N 2.937 123.464 120.500 0.045 0.000 2.295 237 R HA 0.522 4.862 4.340 0.000 0.000 0.324 237 R C -1.660 174.682 176.300 0.071 0.000 0.968 237 R CA -0.740 55.395 56.100 0.058 0.000 0.837 237 R CB 1.384 31.705 30.300 0.036 0.000 1.133 237 R HN 0.386 nan 8.270 nan 0.000 0.450 238 L N 4.315 125.608 121.223 0.117 0.000 2.342 238 L HA 0.436 4.776 4.340 0.000 0.000 0.276 238 L C -1.214 175.773 176.870 0.194 0.000 0.997 238 L CA -0.093 54.823 54.840 0.128 0.000 0.838 238 L CB 1.936 44.060 42.059 0.110 0.000 1.224 238 L HN 0.569 nan 8.230 nan 0.000 0.416 239 T N 5.994 120.628 114.554 0.132 0.000 2.795 239 T HA 0.683 5.033 4.350 0.000 0.000 0.282 239 T C -0.120 174.661 174.700 0.135 0.000 0.980 239 T CA -0.431 61.742 62.100 0.122 0.000 1.012 239 T CB 1.103 70.002 68.868 0.053 0.000 0.936 239 T HN 0.471 nan 8.240 nan 0.000 0.457 240 L N 2.266 123.591 121.223 0.170 0.000 2.362 240 L HA 0.461 4.801 4.340 0.000 0.000 0.271 240 L C 0.539 177.473 176.870 0.107 0.000 1.002 240 L CA -0.853 54.079 54.840 0.154 0.000 0.818 240 L CB 1.525 43.722 42.059 0.229 0.000 1.298 240 L HN 0.658 nan 8.230 nan 0.000 0.420 241 D N 2.155 122.605 120.400 0.083 0.000 3.070 241 D HA -0.209 4.431 4.640 0.000 0.000 0.220 241 D C 1.050 177.377 176.300 0.046 0.000 1.176 241 D CA 1.715 55.753 54.000 0.064 0.000 0.924 241 D CB -0.557 40.288 40.800 0.075 0.000 1.124 241 D HN 1.108 nan 8.370 nan 0.000 0.411 242 G N -2.123 106.702 108.800 0.041 0.000 2.147 242 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 242 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 242 G C 0.993 175.900 174.900 0.012 0.000 1.005 242 G CA 1.457 46.572 45.100 0.025 0.000 0.713 242 G HN 1.467 nan 8.290 nan 0.000 0.515 243 V N -4.958 114.959 119.914 0.006 0.000 3.184 243 V HA 0.410 4.530 4.120 0.000 0.000 0.214 243 V C 1.179 177.234 176.094 -0.064 0.000 1.570 243 V CA 0.214 62.500 62.300 -0.022 0.000 1.160 243 V CB -0.256 31.556 31.823 -0.018 0.000 1.098 243 V HN 0.268 nan 8.190 nan 0.000 0.483 244 L N 4.778 125.966 121.223 -0.058 0.000 2.536 244 L HA 0.381 4.721 4.340 0.000 0.000 0.282 244 L C -2.299 174.406 176.870 -0.275 0.000 1.174 244 L CA -0.905 53.834 54.840 -0.167 0.000 0.989 244 L CB 0.258 42.297 42.059 -0.033 0.000 1.311 244 L HN 0.310 nan 8.230 nan 0.000 0.455 245 P HA 0.559 nan 4.420 nan 0.000 0.280 245 P C -1.029 175.811 177.300 -0.767 0.000 1.272 245 P CA -0.461 62.439 63.100 -0.334 0.000 0.819 245 P CB 1.136 32.719 31.700 -0.195 0.000 1.122 246 F N -1.372 118.576 119.950 -0.003 0.000 2.631 246 F HA 0.456 4.983 4.527 0.000 0.000 0.308 246 F C 0.039 175.847 175.800 0.013 0.000 1.097 246 F CA -0.508 57.495 58.000 0.005 0.000 0.952 246 F CB 2.301 41.313 39.000 0.019 0.000 1.307 246 F HN 0.179 nan 8.300 nan 0.000 0.450 247 E N 1.278 121.597 120.200 0.199 0.000 2.275 247 E HA 0.846 5.196 4.350 0.000 0.000 0.270 247 E C -1.403 175.266 176.600 0.115 0.000 0.882 247 E CA -0.958 55.514 56.400 0.120 0.000 0.758 247 E CB 2.562 32.300 29.700 0.064 0.000 1.195 247 E HN 0.778 nan 8.360 nan 0.000 0.419 248 A N 3.295 126.171 122.820 0.093 0.000 2.569 248 A HA 0.553 4.873 4.320 0.000 0.000 0.292 248 A C -2.927 174.698 177.584 0.067 0.000 1.032 248 A CA -1.195 50.891 52.037 0.081 0.000 0.669 248 A CB 1.225 20.283 19.000 0.096 0.000 1.290 248 A HN 0.356 nan 8.150 nan 0.000 0.422 249 P HA 0.419 nan 4.420 nan 0.000 0.274 249 P C -0.523 176.823 177.300 0.077 0.000 1.237 249 P CA -0.309 62.825 63.100 0.058 0.000 0.793 249 P CB 0.657 32.386 31.700 0.048 0.000 0.977 250 L N 2.609 123.885 121.223 0.088 0.000 2.369 250 L HA 0.311 4.651 4.340 0.000 0.000 0.279 250 L C 0.217 177.221 176.870 0.222 0.000 1.108 250 L CA 0.872 55.795 54.840 0.137 0.000 0.852 250 L CB -0.432 41.684 42.059 0.096 0.000 1.169 250 L HN 0.556 nan 8.230 nan 0.000 0.452 251 T N 1.948 116.617 114.554 0.193 0.000 2.916 251 T HA 0.571 4.921 4.350 0.000 0.000 0.292 251 T C -2.198 172.444 174.700 -0.098 0.000 1.055 251 T CA -1.767 60.343 62.100 0.017 0.000 1.009 251 T CB 1.647 70.485 68.868 -0.050 0.000 1.118 251 T HN 0.306 nan 8.240 nan 0.000 0.497 252 P HA 0.097 nan 4.420 nan 0.000 0.218 252 P C 0.551 177.683 177.300 -0.280 0.000 1.149 252 P CA 1.003 63.781 63.100 -0.537 0.000 0.817 252 P CB 0.190 31.490 31.700 -0.665 0.000 0.785 253 T N -3.966 110.387 114.554 -0.335 0.000 2.754 253 T HA 0.371 4.721 4.350 0.000 0.000 0.296 253 T C -0.015 174.383 174.700 -0.504 0.000 1.205 253 T CA -0.596 61.184 62.100 -0.534 0.000 1.009 253 T CB 0.066 68.726 68.868 -0.347 0.000 1.368 253 T HN -0.344 nan 8.240 nan 0.000 0.509 254 F N 1.121 120.889 119.950 -0.302 0.000 2.146 254 F HA 0.177 4.704 4.527 -0.000 0.000 0.298 254 F C 2.750 178.461 175.800 -0.149 0.000 1.096 254 F CA 1.099 58.940 58.000 -0.265 0.000 1.275 254 F CB -0.895 37.935 39.000 -0.283 0.000 1.008 254 F HN 0.633 nan 8.300 nan 0.000 0.480 255 A N -0.129 122.730 122.820 0.065 0.000 2.131 255 A HA -0.169 4.151 4.320 0.000 0.000 0.220 255 A C 1.653 179.231 177.584 -0.011 0.000 1.158 255 A CA 1.726 53.775 52.037 0.019 0.000 0.665 255 A CB -0.795 18.206 19.000 0.002 0.000 0.795 255 A HN 0.285 nan 8.150 nan 0.000 0.460 256 D N 0.003 120.379 120.400 -0.041 0.000 2.378 256 D HA 0.058 4.698 4.640 0.000 0.000 0.222 256 D C 1.756 178.049 176.300 -0.012 0.000 0.980 256 D CA 1.014 54.988 54.000 -0.043 0.000 0.907 256 D CB -0.103 40.649 40.800 -0.081 0.000 0.899 256 D HN 0.493 nan 8.370 nan 0.000 0.527 257 A N -0.030 122.795 122.820 0.009 0.000 2.208 257 A HA 0.422 4.742 4.320 0.000 0.000 0.209 257 A C 1.628 179.227 177.584 0.026 0.000 1.161 257 A CA 1.159 53.214 52.037 0.029 0.000 0.782 257 A CB -0.090 18.941 19.000 0.052 0.000 0.816 257 A HN 0.294 nan 8.150 nan 0.000 0.477 258 G N -0.350 108.460 108.800 0.016 0.000 2.650 258 G HA2 -0.215 3.745 3.960 0.000 0.000 0.264 258 G HA3 -0.215 3.745 3.960 0.000 0.000 0.264 258 G C -0.164 174.746 174.900 0.016 0.000 1.263 258 G CA -0.010 45.098 45.100 0.013 0.000 0.960 258 G HN 0.427 nan 8.290 nan 0.000 0.548 259 E N 0.956 121.168 120.200 0.020 0.000 2.404 259 E HA 0.338 4.688 4.350 0.000 0.000 0.261 259 E C 0.888 177.502 176.600 0.024 0.000 1.074 259 E CA -0.211 56.201 56.400 0.020 0.000 0.917 259 E CB 0.732 30.445 29.700 0.022 0.000 0.965 259 E HN 0.460 nan 8.360 nan 0.000 0.433 260 I N 0.894 121.475 120.570 0.018 0.000 2.710 260 I HA -0.072 4.098 4.170 0.000 0.000 0.286 260 I C 1.546 177.680 176.117 0.028 0.000 1.181 260 I CA 1.281 62.590 61.300 0.015 0.000 1.430 260 I CB 0.155 38.159 38.000 0.007 0.000 1.367 260 I HN 0.851 nan 8.210 nan 0.000 0.577 261 G N 4.255 113.074 108.800 0.032 0.000 2.241 261 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 261 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 261 G C 0.284 175.228 174.900 0.073 0.000 0.998 261 G CA -0.371 44.762 45.100 0.054 0.000 0.621 261 G HN 0.574 nan 8.290 nan 0.000 0.519 262 N N 0.983 119.721 118.700 0.064 0.000 2.482 262 N HA 0.419 5.159 4.740 0.000 0.000 0.260 262 N C 0.727 176.290 175.510 0.088 0.000 1.236 262 N CA -0.344 52.751 53.050 0.076 0.000 0.938 262 N CB 0.453 38.976 38.487 0.060 0.000 1.128 262 N HN 0.183 nan 8.380 nan 0.000 0.448 263 I N 1.225 121.858 120.570 0.105 0.000 2.533 263 I HA 0.143 4.313 4.170 0.000 0.000 0.284 263 I C 0.579 176.759 176.117 0.105 0.000 1.109 263 I CA -0.409 60.957 61.300 0.109 0.000 1.412 263 I CB -0.394 37.694 38.000 0.146 0.000 1.396 263 I HN 0.395 nan 8.210 nan 0.000 0.543 264 A N 8.162 131.057 122.820 0.126 0.000 2.318 264 A HA 0.776 5.096 4.320 0.000 0.000 0.324 264 A C -0.411 177.311 177.584 0.229 0.000 1.170 264 A CA -0.562 51.562 52.037 0.146 0.000 0.810 264 A CB 0.914 19.979 19.000 0.107 0.000 1.198 264 A HN 0.635 nan 8.150 nan 0.000 0.484 265 I N 3.099 123.784 120.570 0.191 0.000 2.378 265 I HA 0.538 4.708 4.170 0.000 0.000 0.291 265 I C -0.542 175.705 176.117 0.218 0.000 0.992 265 I CA -0.478 60.924 61.300 0.170 0.000 1.154 265 I CB 1.085 39.136 38.000 0.085 0.000 1.315 265 I HN 0.833 nan 8.210 nan 0.000 0.448 266 Y N 4.431 124.725 120.300 -0.011 0.000 2.705 266 Y HA 0.708 5.258 4.550 0.000 0.000 0.332 266 Y C -1.829 174.048 175.900 -0.039 0.000 1.221 266 Y CA -1.455 56.630 58.100 -0.024 0.000 1.059 266 Y CB 1.157 39.524 38.460 -0.154 0.000 1.298 266 Y HN 0.209 nan 8.280 nan 0.000 0.459 267 L N 3.753 124.993 121.223 0.028 0.000 2.272 267 L HA 0.362 4.702 4.340 0.000 0.000 0.289 267 L C -0.448 176.392 176.870 -0.050 0.000 1.032 267 L CA -0.791 53.962 54.840 -0.146 0.000 0.810 267 L CB 1.037 43.016 42.059 -0.133 0.000 1.205 267 L HN 0.824 nan 8.230 nan 0.000 0.422 268 N N 0.802 119.356 118.700 -0.243 0.000 2.327 268 N HA -0.008 4.732 4.740 0.000 0.000 0.257 268 N C 0.876 176.327 175.510 -0.097 0.000 1.281 268 N CA -0.163 52.825 53.050 -0.103 0.000 0.942 268 N CB 0.431 38.617 38.487 -0.501 0.000 1.199 268 N HN 0.502 nan 8.380 nan 0.000 0.532 269 S N -1.683 114.001 115.700 -0.027 0.000 2.607 269 S HA 0.036 4.506 4.470 0.000 0.000 0.224 269 S C 0.809 175.415 174.600 0.010 0.000 0.969 269 S CA -0.067 58.153 58.200 0.032 0.000 0.927 269 S CB -0.245 63.029 63.200 0.122 0.000 0.772 269 S HN 0.513 nan 8.310 nan 0.000 0.533 270 R N 0.576 121.017 120.500 -0.099 0.000 2.362 270 R HA 0.365 4.705 4.340 0.000 0.000 0.227 270 R C 1.491 177.806 176.300 0.024 0.000 0.905 270 R CA 0.452 56.552 56.100 0.001 0.000 1.067 270 R CB -0.770 29.506 30.300 -0.040 0.000 1.078 270 R HN 0.593 nan 8.270 nan 0.000 0.516 271 G N 0.453 109.161 108.800 -0.154 0.000 2.134 271 G HA2 -0.259 3.701 3.960 0.000 0.000 0.209 271 G HA3 -0.259 3.701 3.960 0.000 0.000 0.209 271 G C -0.566 173.900 174.900 -0.723 0.000 0.993 271 G CA -0.371 44.468 45.100 -0.434 0.000 0.669 271 G HN 0.283 nan 8.290 nan 0.000 0.519 272 Y N -1.096 118.962 120.300 -0.403 0.000 2.446 272 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 272 Y C 0.517 176.189 175.900 -0.379 0.000 0.984 272 Y CA -1.246 56.646 58.100 -0.348 0.000 1.058 272 Y CB 1.668 39.964 38.460 -0.273 0.000 1.220 272 Y HN 0.192 nan 8.280 nan 0.000 0.455 273 L N 2.715 123.851 121.223 -0.145 0.000 2.559 273 L HA 0.188 4.528 4.340 0.000 0.000 0.274 273 L C -0.385 176.351 176.870 -0.223 0.000 1.205 273 L CA 1.103 55.828 54.840 -0.193 0.000 0.907 273 L CB -0.279 41.715 42.059 -0.108 0.000 1.153 273 L HN 0.633 nan 8.230 nan 0.000 0.490 274 S N 5.148 120.594 115.700 -0.424 0.000 2.618 274 S HA 0.718 5.188 4.470 0.000 0.000 0.277 274 S C -1.061 173.331 174.600 -0.346 0.000 1.138 274 S CA -0.613 57.336 58.200 -0.418 0.000 0.844 274 S CB 1.816 64.586 63.200 -0.717 0.000 1.127 274 S HN 0.691 nan 8.310 nan 0.000 0.474 275 I N 0.755 121.301 120.570 -0.040 0.000 2.686 275 I HA 0.832 5.002 4.170 0.000 0.000 0.295 275 I C -1.094 175.160 176.117 0.227 0.000 1.114 275 I CA -0.413 60.935 61.300 0.080 0.000 1.038 275 I CB 1.555 39.489 38.000 -0.109 0.000 1.238 275 I HN 0.873 nan 8.210 nan 0.000 0.420 276 A N 6.733 129.728 122.820 0.291 0.000 2.568 276 A HA 0.777 5.097 4.320 0.000 0.000 0.291 276 A C -1.406 176.254 177.584 0.126 0.000 1.159 276 A CA -0.839 51.340 52.037 0.236 0.000 0.679 276 A CB 1.791 21.054 19.000 0.438 0.000 1.285 276 A HN 0.671 nan 8.150 nan 0.000 0.428 277 R N 0.506 121.050 120.500 0.074 0.000 2.604 277 R HA 0.342 4.682 4.340 0.000 0.000 0.287 277 R C -0.887 175.426 176.300 0.022 0.000 0.970 277 R CA -0.944 55.192 56.100 0.060 0.000 0.946 277 R CB 1.273 31.605 30.300 0.054 0.000 1.127 277 R HN 0.743 nan 8.270 nan 0.000 0.473 278 N N 1.312 120.035 118.700 0.038 0.000 2.416 278 N HA 0.023 4.763 4.740 0.000 0.000 0.265 278 N C 0.005 175.482 175.510 -0.054 0.000 1.195 278 N CA 0.733 53.788 53.050 0.009 0.000 0.943 278 N CB 0.445 38.955 38.487 0.039 0.000 1.115 278 N HN 0.749 nan 8.380 nan 0.000 0.481 279 A N 1.876 124.606 122.820 -0.150 0.000 2.704 279 A HA 0.045 4.365 4.320 0.000 0.000 0.299 279 A C 0.210 177.752 177.584 -0.069 0.000 1.507 279 A CA 1.297 53.252 52.037 -0.136 0.000 0.776 279 A CB -1.963 16.982 19.000 -0.091 0.000 1.027 279 A HN 1.183 nan 8.150 nan 0.000 0.475 280 A N -0.995 121.786 122.820 -0.065 0.000 2.594 280 A HA 0.842 5.162 4.320 0.000 0.000 0.291 280 A C 0.052 177.615 177.584 -0.034 0.000 1.105 280 A CA 0.453 52.476 52.037 -0.023 0.000 0.694 280 A CB 0.708 19.713 19.000 0.008 0.000 1.291 280 A HN 1.643 nan 8.150 nan 0.000 0.410 281 S N -0.166 115.521 115.700 -0.022 0.000 2.513 281 S HA 0.366 4.836 4.470 0.000 0.000 0.276 281 S C 0.758 175.315 174.600 -0.072 0.000 1.254 281 S CA -0.418 57.731 58.200 -0.086 0.000 1.053 281 S CB 0.468 63.621 63.200 -0.077 0.000 0.958 281 S HN 1.111 nan 8.310 nan 0.000 0.491 282 L N 6.339 127.510 121.223 -0.085 0.000 2.145 282 L HA 0.379 4.719 4.340 0.000 0.000 0.201 282 L C 2.254 179.135 176.870 0.019 0.000 1.075 282 L CA 2.091 56.944 54.840 0.022 0.000 0.773 282 L CB -1.087 40.966 42.059 -0.011 0.000 0.936 282 L HN 0.780 nan 8.230 nan 0.000 0.451 283 A N -1.390 121.325 122.820 -0.174 0.000 1.930 283 A HA -0.125 4.195 4.320 0.000 0.000 0.215 283 A C 2.025 179.562 177.584 -0.078 0.000 1.176 283 A CA 1.293 53.252 52.037 -0.130 0.000 0.632 283 A CB -0.820 18.029 19.000 -0.251 0.000 0.819 283 A HN 0.508 nan 8.150 nan 0.000 0.445 284 Y N 0.139 120.386 120.300 -0.088 0.000 2.163 284 Y HA -0.019 4.531 4.550 -0.000 0.000 0.288 284 Y C -0.225 175.519 175.900 -0.259 0.000 1.136 284 Y CA 1.020 59.004 58.100 -0.193 0.000 1.147 284 Y CB -2.093 36.269 38.460 -0.163 0.000 0.987 284 Y HN 0.288 nan 8.280 nan 0.000 0.509 285 P HA -0.136 nan 4.420 nan 0.000 0.220 285 P C 0.473 177.579 177.300 -0.323 0.000 1.148 285 P CA 1.681 64.557 63.100 -0.373 0.000 0.803 285 P CB -0.165 31.093 31.700 -0.736 0.000 0.782 286 Y N -3.708 116.729 120.300 0.228 0.000 2.507 286 Y HA 0.242 4.792 4.550 0.000 0.000 0.254 286 Y C 0.320 176.408 175.900 0.313 0.000 1.171 286 Y CA -0.642 57.604 58.100 0.243 0.000 1.238 286 Y CB -1.407 37.163 38.460 0.184 0.000 1.148 286 Y HN -0.012 nan 8.280 nan 0.000 0.525 287 H N -0.563 118.594 119.070 0.146 0.000 2.713 287 H HA -0.167 4.389 4.556 0.000 0.000 0.311 287 H C -0.261 175.153 175.328 0.142 0.000 1.175 287 H CA 0.009 56.138 56.048 0.135 0.000 1.143 287 H CB -1.956 27.867 29.762 0.101 0.000 1.434 287 H HN 0.276 nan 8.280 nan 0.000 0.418 288 L N 0.100 121.452 121.223 0.214 0.000 2.439 288 L HA 0.251 4.591 4.340 0.000 0.000 0.269 288 L C 0.800 177.735 176.870 0.108 0.000 1.179 288 L CA 0.382 55.317 54.840 0.158 0.000 0.828 288 L CB 0.571 42.713 42.059 0.139 0.000 1.106 288 L HN 0.104 nan 8.230 nan 0.000 0.467 289 K N 1.797 122.249 120.400 0.087 0.000 2.527 289 K HA 0.229 4.549 4.320 0.000 0.000 0.260 289 K C -0.954 175.671 176.600 0.042 0.000 0.937 289 K CA -0.823 55.505 56.287 0.069 0.000 0.826 289 K CB 2.247 34.795 32.500 0.081 0.000 1.359 289 K HN 0.575 nan 8.250 nan 0.000 0.434 290 E N -0.013 120.201 120.200 0.023 0.000 2.481 290 E HA 0.107 4.457 4.350 0.000 0.000 0.263 290 E C 0.720 177.330 176.600 0.017 0.000 0.992 290 E CA 1.640 58.046 56.400 0.009 0.000 0.938 290 E CB 0.151 29.848 29.700 -0.005 0.000 0.933 290 E HN 0.739 nan 8.360 nan 0.000 0.453 291 G N 3.496 112.304 108.800 0.012 0.000 2.234 291 G HA2 -0.291 3.668 3.960 0.000 0.000 0.235 291 G HA3 -0.291 3.668 3.960 0.000 0.000 0.235 291 G C 0.324 175.239 174.900 0.025 0.000 0.997 291 G CA 0.210 45.319 45.100 0.014 0.000 0.623 291 G HN 0.527 nan 8.290 nan 0.000 0.514 292 M N 2.388 122.010 119.600 0.036 0.000 2.248 292 M HA 0.408 4.888 4.480 0.000 0.000 0.337 292 M C 1.395 177.722 176.300 0.044 0.000 1.121 292 M CA 0.427 55.754 55.300 0.046 0.000 1.155 292 M CB 0.901 33.538 32.600 0.062 0.000 1.514 292 M HN 0.567 nan 8.290 nan 0.000 0.452 293 S N 1.759 117.485 115.700 0.044 0.000 2.579 293 S HA 0.586 5.056 4.470 0.000 0.000 0.275 293 S C -0.328 174.303 174.600 0.053 0.000 1.345 293 S CA -0.839 57.386 58.200 0.042 0.000 1.031 293 S CB 0.852 64.074 63.200 0.037 0.000 0.892 293 S HN 0.785 nan 8.310 nan 0.000 0.529 294 A N 2.478 125.328 122.820 0.049 0.000 2.414 294 A HA 0.678 4.998 4.320 0.000 0.000 0.286 294 A C -0.294 177.318 177.584 0.047 0.000 1.073 294 A CA -0.828 51.243 52.037 0.055 0.000 0.727 294 A CB 1.087 20.117 19.000 0.051 0.000 1.215 294 A HN 0.909 nan 8.150 nan 0.000 0.430 295 R N 2.372 122.903 120.500 0.051 0.000 2.534 295 R HA 0.685 5.025 4.340 0.000 0.000 0.301 295 R C -2.087 174.239 176.300 0.042 0.000 0.961 295 R CA -0.368 55.756 56.100 0.040 0.000 0.871 295 R CB 1.960 32.281 30.300 0.035 0.000 1.170 295 R HN 0.589 nan 8.270 nan 0.000 0.446 296 V N 4.756 124.688 119.914 0.030 0.000 2.448 296 V HA 0.431 4.551 4.120 0.000 0.000 0.295 296 V C -1.063 175.041 176.094 0.017 0.000 1.025 296 V CA -0.397 61.919 62.300 0.026 0.000 0.859 296 V CB 1.859 33.691 31.823 0.014 0.000 0.988 296 V HN 0.888 nan 8.190 nan 0.000 0.431 297 E N 5.393 125.604 120.200 0.019 0.000 2.238 297 E HA 0.794 5.144 4.350 0.000 0.000 0.267 297 E C -0.526 176.081 176.600 0.011 0.000 0.887 297 E CA -0.762 55.645 56.400 0.012 0.000 0.769 297 E CB 2.454 32.162 29.700 0.013 0.000 1.187 297 E HN 0.799 nan 8.360 nan 0.000 0.416 298 A N 0.000 122.823 122.820 0.005 0.000 2.254 298 A HA 0.000 4.320 4.320 0.000 0.000 0.244 298 A CA 0.000 52.039 52.037 0.004 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486