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_B 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 0.000 176.296 176.300 -0.007 0.000 0.893 8 R CA 0.000 56.100 56.100 0.000 0.000 0.921 8 R CB 0.000 30.304 30.300 0.006 0.000 0.687 9 P HA 0.294 nan 4.420 nan 0.000 0.274 9 P C -0.277 177.000 177.300 -0.038 0.000 1.231 9 P CA -0.046 63.031 63.100 -0.039 0.000 0.790 9 P CB 1.274 32.943 31.700 -0.052 0.000 0.951 10 I N 1.977 122.512 120.570 -0.058 0.000 2.545 10 I HA 0.410 4.580 4.170 0.001 0.000 0.292 10 I C 0.081 176.107 176.117 -0.153 0.000 1.040 10 I CA -0.966 60.303 61.300 -0.052 0.000 1.068 10 I CB 1.965 39.985 38.000 0.034 0.000 1.251 10 I HN 0.151 nan 8.210 nan 0.000 0.424 11 I N 4.910 125.387 120.570 -0.156 0.000 2.378 11 I HA 0.515 4.685 4.170 0.001 0.000 0.291 11 I C 0.069 176.091 176.117 -0.159 0.000 0.992 11 I CA -0.515 60.653 61.300 -0.220 0.000 1.154 11 I CB 1.893 39.757 38.000 -0.228 0.000 1.315 11 I HN 0.594 nan 8.210 nan 0.000 0.448 12 A N 6.912 129.573 122.820 -0.265 0.000 2.260 12 A HA 0.628 4.949 4.320 0.001 0.000 0.314 12 A C -1.096 176.558 177.584 0.117 0.000 1.257 12 A CA -0.265 51.711 52.037 -0.101 0.000 0.871 12 A CB 0.552 19.326 19.000 -0.376 0.000 1.166 12 A HN 0.512 nan 8.150 nan 0.000 0.522 13 F N 4.467 124.420 119.950 0.004 0.000 2.427 13 F HA 0.593 5.120 4.527 0.001 0.000 0.348 13 F C -0.504 175.266 175.800 -0.051 0.000 1.125 13 F CA -1.731 56.289 58.000 0.032 0.000 0.989 13 F CB 1.687 40.751 39.000 0.106 0.000 1.165 13 F HN 0.493 nan 8.300 nan 0.000 0.442 14 M N 6.571 126.190 119.600 0.031 0.000 2.243 14 M HA 0.476 4.957 4.480 0.001 0.000 0.324 14 M C -1.147 175.026 176.300 -0.212 0.000 1.031 14 M CA 0.018 55.188 55.300 -0.217 0.000 0.949 14 M CB 1.321 33.930 32.600 0.015 0.000 1.615 14 M HN 0.744 nan 8.290 nan 0.000 0.430 15 S N 2.714 118.198 115.700 -0.359 0.000 2.720 15 S HA 0.615 5.086 4.470 0.001 0.000 0.287 15 S C -0.467 174.117 174.600 -0.027 0.000 1.168 15 S CA -0.562 57.580 58.200 -0.095 0.000 0.832 15 S CB 1.715 64.870 63.200 -0.076 0.000 1.166 15 S HN 0.673 nan 8.310 nan 0.000 0.493 16 D N 0.005 120.418 120.400 0.022 0.000 2.525 16 D HA 0.197 4.837 4.640 0.001 0.000 0.229 16 D C 0.953 177.232 176.300 -0.035 0.000 1.202 16 D CA -0.302 53.678 54.000 -0.034 0.000 0.828 16 D CB -0.468 40.270 40.800 -0.103 0.000 1.008 16 D HN 0.466 nan 8.370 nan 0.000 0.493 17 L N -0.025 121.211 121.223 0.022 0.000 2.492 17 L HA 0.243 4.583 4.340 0.001 0.000 0.223 17 L C 1.361 178.209 176.870 -0.037 0.000 1.132 17 L CA 0.501 55.343 54.840 0.003 0.000 0.850 17 L CB -0.535 41.565 42.059 0.069 0.000 0.966 17 L HN 0.359 nan 8.230 nan 0.000 0.454 18 G N 0.477 109.263 108.800 -0.023 0.000 2.828 18 G HA2 -0.288 3.672 3.960 0.001 0.000 0.463 18 G HA3 -0.288 3.672 3.960 0.001 0.000 0.463 18 G C 0.335 175.202 174.900 -0.055 0.000 1.394 18 G CA -0.079 44.999 45.100 -0.037 0.000 0.862 18 G HN 0.237 nan 8.290 nan 0.000 0.540 19 T N -3.962 110.561 114.554 -0.052 0.000 3.228 19 T HA 0.472 4.822 4.350 0.001 0.000 0.278 19 T C 1.410 176.081 174.700 -0.049 0.000 1.014 19 T CA 1.199 63.263 62.100 -0.060 0.000 0.904 19 T CB 0.158 69.000 68.868 -0.042 0.000 1.110 19 T HN 1.764 nan 8.240 nan 0.000 0.541 20 T N -1.493 113.034 114.554 -0.046 0.000 3.040 20 T HA 0.311 4.661 4.350 0.001 0.000 0.266 20 T C 0.110 174.793 174.700 -0.029 0.000 1.005 20 T CA -0.024 62.054 62.100 -0.037 0.000 0.906 20 T CB 0.228 69.072 68.868 -0.040 0.000 1.082 20 T HN 0.553 nan 8.240 nan 0.000 0.531 21 D N 0.573 120.957 120.400 -0.026 0.000 2.895 21 D HA 0.157 4.797 4.640 0.001 0.000 0.320 21 D C -0.551 175.750 176.300 0.003 0.000 1.249 21 D CA -0.414 53.579 54.000 -0.012 0.000 0.997 21 D CB 0.227 41.019 40.800 -0.014 0.000 1.430 21 D HN 0.035 nan 8.370 nan 0.000 0.558 22 D N -0.763 119.653 120.400 0.027 0.000 2.325 22 D HA 0.062 4.702 4.640 0.001 0.000 0.225 22 D C 0.768 177.132 176.300 0.107 0.000 1.096 22 D CA -0.113 53.919 54.000 0.054 0.000 0.844 22 D CB 0.132 40.965 40.800 0.056 0.000 0.925 22 D HN 0.166 nan 8.370 nan 0.000 0.513 23 S N 0.247 116.017 115.700 0.117 0.000 2.359 23 S HA -0.128 4.342 4.470 0.001 0.000 0.224 23 S C 2.192 176.984 174.600 0.321 0.000 1.035 23 S CA 1.023 59.384 58.200 0.269 0.000 1.018 23 S CB -0.223 63.044 63.200 0.111 0.000 0.876 23 S HN 0.224 nan 8.310 nan 0.000 0.448 24 V N 2.001 122.005 119.914 0.149 0.000 2.343 24 V HA -0.181 3.939 4.120 0.001 0.000 0.247 24 V C 2.632 178.833 176.094 0.179 0.000 1.051 24 V CA 1.625 64.008 62.300 0.138 0.000 1.036 24 V CB -1.254 30.437 31.823 -0.220 0.000 0.654 24 V HN 0.543 nan 8.190 nan 0.000 0.451 25 A N -0.730 122.156 122.820 0.111 0.000 1.933 25 A HA -0.278 4.042 4.320 0.001 0.000 0.218 25 A C 2.189 179.834 177.584 0.101 0.000 1.175 25 A CA 1.864 53.964 52.037 0.105 0.000 0.628 25 A CB -0.456 18.589 19.000 0.075 0.000 0.814 25 A HN 0.632 nan 8.150 nan 0.000 0.444 26 Q N -0.790 119.075 119.800 0.109 0.000 2.045 26 Q HA -0.235 4.105 4.340 0.001 0.000 0.206 26 Q C 2.395 178.389 176.000 -0.009 0.000 0.991 26 Q CA 1.903 57.741 55.803 0.059 0.000 0.851 26 Q CB -0.569 28.224 28.738 0.091 0.000 0.911 26 Q HN 0.767 nan 8.270 nan 0.000 0.418 27 C N 0.897 120.201 119.300 0.007 0.000 2.413 27 C HA -0.143 4.317 4.460 0.001 0.000 0.276 27 C C 2.492 177.402 174.990 -0.134 0.000 1.236 27 C CA 0.796 59.764 59.018 -0.084 0.000 1.735 27 C CB -0.780 26.995 27.740 0.058 0.000 2.031 27 C HN 0.477 nan 8.230 nan 0.000 0.474 28 K N 0.626 121.009 120.400 -0.028 0.000 2.032 28 K HA -0.109 4.212 4.320 0.001 0.000 0.209 28 K C 2.291 178.889 176.600 -0.003 0.000 1.048 28 K CA 1.735 57.983 56.287 -0.065 0.000 0.927 28 K CB -0.659 31.913 32.500 0.119 0.000 0.712 28 K HN 0.600 nan 8.250 nan 0.000 0.441 29 G N 1.627 110.482 108.800 0.090 0.000 2.469 29 G HA2 -0.261 3.699 3.960 0.001 0.000 0.219 29 G HA3 -0.261 3.699 3.960 0.001 0.000 0.219 29 G C 1.485 176.403 174.900 0.029 0.000 1.150 29 G CA 0.845 46.013 45.100 0.113 0.000 0.763 29 G HN 0.123 nan 8.290 nan 0.000 0.561 30 L N -0.416 120.769 121.223 -0.064 0.000 2.109 30 L HA 0.033 4.373 4.340 0.001 0.000 0.207 30 L C 3.096 179.857 176.870 -0.182 0.000 1.086 30 L CA 0.656 55.425 54.840 -0.118 0.000 0.760 30 L CB -0.271 41.698 42.059 -0.151 0.000 0.910 30 L HN 0.250 nan 8.230 nan 0.000 0.437 31 M N -1.418 118.023 119.600 -0.266 0.000 2.065 31 M HA -0.257 4.223 4.480 0.001 0.000 0.259 31 M C 2.301 178.394 176.300 -0.344 0.000 1.069 31 M CA 2.069 57.142 55.300 -0.380 0.000 1.110 31 M CB -0.583 31.698 32.600 -0.532 0.000 1.328 31 M HN 0.105 nan 8.290 nan 0.000 0.405 32 Y N 0.029 120.269 120.300 -0.100 0.000 2.274 32 Y HA -0.146 4.404 4.550 0.001 0.000 0.290 32 Y C 2.783 178.635 175.900 -0.080 0.000 1.145 32 Y CA 1.294 59.348 58.100 -0.076 0.000 1.203 32 Y CB -1.007 37.423 38.460 -0.051 0.000 0.984 32 Y HN 0.231 nan 8.280 nan 0.000 0.533 33 S N -0.018 115.705 115.700 0.038 0.000 2.368 33 S HA -0.144 4.326 4.470 0.001 0.000 0.225 33 S C 2.005 176.565 174.600 -0.067 0.000 1.030 33 S CA 1.484 59.677 58.200 -0.013 0.000 0.999 33 S CB -0.409 62.772 63.200 -0.033 0.000 0.844 33 S HN 0.391 nan 8.310 nan 0.000 0.459 34 I N -0.489 119.993 120.570 -0.146 0.000 2.584 34 I HA 0.045 4.216 4.170 0.001 0.000 0.255 34 I C 0.832 176.841 176.117 -0.180 0.000 1.145 34 I CA 0.499 61.654 61.300 -0.240 0.000 1.462 34 I CB 0.283 37.999 38.000 -0.474 0.000 1.102 34 I HN 0.262 nan 8.210 nan 0.000 0.433 35 C N 1.945 121.162 119.300 -0.140 0.000 3.188 35 C HA 0.380 4.840 4.460 0.001 0.000 0.230 35 C C -1.456 173.522 174.990 -0.020 0.000 1.239 35 C CA -1.493 57.470 59.018 -0.092 0.000 1.494 35 C CB -0.309 27.353 27.740 -0.131 0.000 1.798 35 C HN 0.107 nan 8.230 nan 0.000 0.458 36 P HA -0.127 nan 4.420 nan 0.000 0.218 36 P C 0.881 178.236 177.300 0.093 0.000 1.148 36 P CA 1.577 64.719 63.100 0.070 0.000 0.822 36 P CB 0.078 31.797 31.700 0.032 0.000 0.784 37 D N -1.606 118.826 120.400 0.052 0.000 2.325 37 D HA 0.013 4.654 4.640 0.001 0.000 0.225 37 D C 0.496 176.833 176.300 0.061 0.000 1.096 37 D CA -0.261 53.770 54.000 0.052 0.000 0.844 37 D CB -0.831 39.983 40.800 0.023 0.000 0.925 37 D HN -0.003 nan 8.370 nan 0.000 0.513 38 V N 0.428 120.381 119.914 0.066 0.000 2.924 38 V HA 0.232 4.352 4.120 0.001 0.000 0.305 38 V C 0.021 176.174 176.094 0.099 0.000 1.073 38 V CA 0.157 62.466 62.300 0.015 0.000 1.098 38 V CB 1.441 33.192 31.823 -0.121 0.000 1.000 38 V HN 0.212 nan 8.190 nan 0.000 0.484 39 T N 5.400 119.987 114.554 0.055 0.000 2.779 39 T HA 0.497 4.847 4.350 0.001 0.000 0.280 39 T C -0.609 174.115 174.700 0.041 0.000 0.987 39 T CA -0.262 61.899 62.100 0.102 0.000 0.966 39 T CB 1.345 70.269 68.868 0.094 0.000 0.933 39 T HN 0.485 nan 8.240 nan 0.000 0.442 40 V N 4.456 124.407 119.914 0.063 0.000 2.370 40 V HA 0.400 4.521 4.120 0.001 0.000 0.279 40 V C -0.054 176.127 176.094 0.144 0.000 1.029 40 V CA -0.713 61.606 62.300 0.031 0.000 0.870 40 V CB 1.500 33.291 31.823 -0.052 0.000 0.984 40 V HN 0.675 nan 8.190 nan 0.000 0.451 41 V N 4.264 124.278 119.914 0.166 0.000 2.370 41 V HA 0.348 4.468 4.120 0.001 0.000 0.283 41 V C -0.083 176.157 176.094 0.244 0.000 1.023 41 V CA -0.781 61.655 62.300 0.225 0.000 0.857 41 V CB 1.596 33.619 31.823 0.334 0.000 0.985 41 V HN 0.787 nan 8.190 nan 0.000 0.443 42 D N 3.659 124.202 120.400 0.239 0.000 2.348 42 D HA 0.213 4.853 4.640 0.001 0.000 0.253 42 D C 0.737 177.110 176.300 0.121 0.000 1.161 42 D CA 0.033 54.171 54.000 0.230 0.000 0.876 42 D CB 2.457 43.420 40.800 0.272 0.000 1.160 42 D HN 0.234 nan 8.370 nan 0.000 0.459 43 V N 1.936 121.856 119.914 0.009 0.000 2.365 43 V HA 0.009 4.130 4.120 0.001 0.000 0.232 43 V C 0.892 176.900 176.094 -0.143 0.000 1.065 43 V CA 0.873 63.162 62.300 -0.018 0.000 1.054 43 V CB -0.054 31.772 31.823 0.005 0.000 0.685 43 V HN 0.879 nan 8.190 nan 0.000 0.480 44 C N -1.703 117.399 119.300 -0.330 0.000 3.307 44 C HA 0.583 5.044 4.460 0.001 0.000 0.333 44 C C -0.043 174.612 174.990 -0.557 0.000 1.291 44 C CA -0.678 58.139 59.018 -0.336 0.000 1.273 44 C CB 0.876 28.423 27.740 -0.322 0.000 1.580 44 C HN 0.600 nan 8.230 nan 0.000 0.481 45 H N -0.266 118.726 119.070 -0.130 0.000 2.885 45 H HA 0.261 4.818 4.556 0.001 0.000 0.254 45 H C 0.805 176.072 175.328 -0.102 0.000 1.185 45 H CA 0.164 56.128 56.048 -0.139 0.000 1.029 45 H CB 0.904 30.568 29.762 -0.162 0.000 1.743 45 H HN 0.713 nan 8.280 nan 0.000 0.632 46 S N 1.154 116.842 115.700 -0.021 0.000 2.539 46 S HA 0.093 4.563 4.470 0.001 0.000 0.221 46 S C 1.046 175.643 174.600 -0.006 0.000 0.987 46 S CA -0.381 57.799 58.200 -0.032 0.000 0.929 46 S CB 0.291 63.453 63.200 -0.064 0.000 0.832 46 S HN 0.398 nan 8.310 nan 0.000 0.492 47 M N 1.062 120.695 119.600 0.055 0.000 2.245 47 M HA 0.198 4.679 4.480 0.001 0.000 0.312 47 M C -0.207 176.073 176.300 -0.033 0.000 1.070 47 M CA 0.372 55.747 55.300 0.124 0.000 1.162 47 M CB -0.458 32.242 32.600 0.166 0.000 1.448 47 M HN -0.162 nan 8.290 nan 0.000 0.446 48 T N 3.254 117.778 114.554 -0.050 0.000 2.829 48 T HA 0.219 4.570 4.350 0.001 0.000 0.293 48 T C -2.294 172.246 174.700 -0.267 0.000 0.970 48 T CA -0.520 61.492 62.100 -0.147 0.000 1.168 48 T CB -0.437 68.374 68.868 -0.095 0.000 0.911 48 T HN 0.510 nan 8.240 nan 0.000 0.535 49 P HA -0.061 nan 4.420 nan 0.000 0.262 49 P C 0.315 177.147 177.300 -0.781 0.000 1.182 49 P CA 0.194 62.710 63.100 -0.973 0.000 0.761 49 P CB 0.126 30.757 31.700 -1.782 0.000 0.795 50 W N -0.063 121.241 121.300 0.006 0.000 1.828 50 W HA -0.167 4.493 4.660 0.001 0.000 0.253 50 W C -0.021 176.476 176.519 -0.037 0.000 1.019 50 W CA 0.284 57.626 57.345 -0.005 0.000 0.447 50 W CB -2.208 27.251 29.460 -0.002 0.000 2.033 50 W HN 0.355 nan 8.180 nan 0.000 1.268 51 D N 2.188 122.610 120.400 0.036 0.000 2.483 51 D HA 0.346 4.986 4.640 0.001 0.000 0.220 51 D C 1.412 177.654 176.300 -0.097 0.000 1.173 51 D CA 0.701 54.676 54.000 -0.042 0.000 0.964 51 D CB 0.674 41.425 40.800 -0.082 0.000 1.046 51 D HN -0.012 nan 8.370 nan 0.000 0.517 52 V N 1.760 121.619 119.914 -0.092 0.000 2.515 52 V HA -0.163 3.957 4.120 0.001 0.000 0.250 52 V C 1.724 177.691 176.094 -0.211 0.000 1.058 52 V CA 1.164 63.417 62.300 -0.078 0.000 1.064 52 V CB -0.601 31.241 31.823 0.031 0.000 0.675 52 V HN 0.200 nan 8.190 nan 0.000 0.461 53 E N 0.888 120.787 120.200 -0.502 0.000 2.110 53 E HA -0.178 4.172 4.350 0.001 0.000 0.193 53 E C 2.222 178.631 176.600 -0.319 0.000 0.988 53 E CA 1.597 57.624 56.400 -0.621 0.000 0.804 53 E CB -0.288 28.977 29.700 -0.725 0.000 0.745 53 E HN 0.856 nan 8.360 nan 0.000 0.458 54 E N 0.074 120.088 120.200 -0.309 0.000 2.046 54 E HA -0.129 4.221 4.350 0.001 0.000 0.190 54 E C 2.207 178.428 176.600 -0.632 0.000 0.982 54 E CA 1.077 57.221 56.400 -0.426 0.000 0.800 54 E CB -0.282 29.222 29.700 -0.327 0.000 0.756 54 E HN 0.292 nan 8.360 nan 0.000 0.449 55 G N 1.041 109.626 108.800 -0.360 0.000 2.476 55 G HA2 -0.336 3.624 3.960 0.001 0.000 0.218 55 G HA3 -0.336 3.624 3.960 0.001 0.000 0.218 55 G C 1.687 176.511 174.900 -0.126 0.000 1.164 55 G CA 1.282 46.257 45.100 -0.209 0.000 0.768 55 G HN 0.435 nan 8.290 nan 0.000 0.560 56 A N 0.564 123.350 122.820 -0.057 0.000 1.917 56 A HA -0.101 4.219 4.320 0.001 0.000 0.219 56 A C 2.420 180.009 177.584 0.009 0.000 1.182 56 A CA 1.849 53.914 52.037 0.046 0.000 0.633 56 A CB -0.462 18.666 19.000 0.213 0.000 0.819 56 A HN 0.375 nan 8.150 nan 0.000 0.448 57 R N -1.891 118.544 120.500 -0.108 0.000 2.120 57 R HA -0.128 4.213 4.340 0.001 0.000 0.234 57 R C 1.433 177.813 176.300 0.135 0.000 1.123 57 R CA 1.459 57.536 56.100 -0.039 0.000 0.975 57 R CB -0.293 29.928 30.300 -0.132 0.000 0.866 57 R HN 0.685 nan 8.270 nan 0.000 0.446 58 Y N -0.195 120.155 120.300 0.084 0.000 2.546 58 Y HA 0.030 4.580 4.550 0.001 0.000 0.287 58 Y C 1.822 177.767 175.900 0.075 0.000 1.158 58 Y CA 0.006 58.152 58.100 0.077 0.000 1.307 58 Y CB -0.158 38.322 38.460 0.034 0.000 1.036 58 Y HN 0.154 nan 8.280 nan 0.000 0.532 59 I N -5.486 115.208 120.570 0.207 0.000 4.456 59 I HA 0.166 4.336 4.170 0.001 0.000 0.329 59 I C 1.613 177.802 176.117 0.120 0.000 1.313 59 I CA 0.291 61.679 61.300 0.147 0.000 1.205 59 I CB -0.311 37.805 38.000 0.192 0.000 1.179 59 I HN -0.180 nan 8.210 nan 0.000 0.419 60 V N 2.452 122.448 119.914 0.137 0.000 2.626 60 V HA -0.159 3.961 4.120 0.001 0.000 0.252 60 V C 1.572 177.828 176.094 0.271 0.000 1.067 60 V CA 2.376 64.774 62.300 0.164 0.000 1.081 60 V CB -0.495 31.407 31.823 0.131 0.000 0.686 60 V HN 0.446 nan 8.190 nan 0.000 0.468 61 D N -0.660 119.885 120.400 0.241 0.000 2.339 61 D HA 0.108 4.748 4.640 0.001 0.000 0.217 61 D C 1.911 178.437 176.300 0.377 0.000 1.050 61 D CA 0.306 54.492 54.000 0.309 0.000 0.856 61 D CB 0.331 41.339 40.800 0.347 0.000 0.922 61 D HN 0.423 nan 8.370 nan 0.000 0.518 62 L N 0.866 122.208 121.223 0.198 0.000 2.056 62 L HA -0.066 4.274 4.340 0.001 0.000 0.207 62 L C -0.444 176.566 176.870 0.234 0.000 1.078 62 L CA 1.172 56.134 54.840 0.204 0.000 0.749 62 L CB -1.493 40.359 42.059 -0.345 0.000 0.901 62 L HN -0.012 nan 8.230 nan 0.000 0.433 63 P HA -0.210 nan 4.420 nan 0.000 0.215 63 P C 1.266 178.492 177.300 -0.125 0.000 1.153 63 P CA 1.413 64.285 63.100 -0.380 0.000 0.853 63 P CB -0.169 31.166 31.700 -0.609 0.000 0.788 64 R N -1.203 119.306 120.500 0.016 0.000 2.200 64 R HA -0.087 4.253 4.340 0.001 0.000 0.234 64 R C 1.504 177.770 176.300 -0.057 0.000 1.127 64 R CA 1.487 57.617 56.100 0.051 0.000 0.989 64 R CB -1.462 28.893 30.300 0.092 0.000 0.869 64 R HN 0.160 nan 8.270 nan 0.000 0.459 65 F N 0.000 120.109 119.950 0.264 0.000 2.615 65 F HA 0.264 4.791 4.527 0.001 0.000 0.297 65 F C 0.507 176.268 175.800 -0.065 0.000 1.124 65 F CA 0.092 58.167 58.000 0.126 0.000 1.451 65 F CB 0.074 39.128 39.000 0.090 0.000 1.103 65 F HN -0.160 nan 8.300 nan 0.000 0.569 66 F N 0.014 120.119 119.950 0.258 0.000 2.470 66 F HA 0.452 4.980 4.527 0.001 0.000 0.329 66 F C -2.081 173.835 175.800 0.194 0.000 1.072 66 F CA -2.968 55.168 58.000 0.227 0.000 0.989 66 F CB 0.563 39.750 39.000 0.312 0.000 1.193 66 F HN -0.400 nan 8.300 nan 0.000 0.481 67 P HA 0.038 nan 4.420 nan 0.000 0.268 67 P C -1.022 176.346 177.300 0.113 0.000 1.205 67 P CA -0.105 63.041 63.100 0.077 0.000 0.771 67 P CB 0.386 32.092 31.700 0.010 0.000 0.858 68 E N 1.406 121.564 120.200 -0.070 0.000 2.502 68 E HA 0.233 4.584 4.350 0.001 0.000 0.261 68 E C 1.449 177.874 176.600 -0.291 0.000 0.974 68 E CA 1.818 57.998 56.400 -0.366 0.000 0.936 68 E CB -0.382 29.159 29.700 -0.265 0.000 0.926 68 E HN 0.749 nan 8.360 nan 0.000 0.459 69 G N 2.457 111.009 108.800 -0.414 0.000 2.194 69 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 69 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 69 G C 0.471 175.262 174.900 -0.181 0.000 0.987 69 G CA 0.071 45.033 45.100 -0.231 0.000 0.635 69 G HN 0.567 nan 8.290 nan 0.000 0.520 70 T N 1.097 115.557 114.554 -0.156 0.000 2.928 70 T HA 0.410 4.761 4.350 0.001 0.000 0.305 70 T C 0.517 174.973 174.700 -0.406 0.000 1.035 70 T CA 0.408 62.363 62.100 -0.242 0.000 1.145 70 T CB 1.923 70.669 68.868 -0.202 0.000 0.963 70 T HN 0.482 nan 8.240 nan 0.000 0.545 71 V N 4.687 124.309 119.914 -0.488 0.000 2.398 71 V HA 0.391 4.512 4.120 0.001 0.000 0.286 71 V C -0.491 175.195 176.094 -0.679 0.000 1.026 71 V CA -0.729 61.317 62.300 -0.423 0.000 0.868 71 V CB 0.844 32.534 31.823 -0.222 0.000 0.982 71 V HN 0.709 nan 8.190 nan 0.000 0.443 72 F N 3.521 123.278 119.950 -0.322 0.000 2.350 72 F HA 0.622 5.150 4.527 0.001 0.000 0.365 72 F C 0.704 176.409 175.800 -0.158 0.000 1.122 72 F CA -0.579 57.179 58.000 -0.404 0.000 1.139 72 F CB 1.173 39.584 39.000 -0.982 0.000 1.220 72 F HN 0.514 nan 8.300 nan 0.000 0.499 73 A N 2.911 125.779 122.820 0.079 0.000 2.294 73 A HA 0.615 4.935 4.320 0.001 0.000 0.316 73 A C -0.007 177.767 177.584 0.315 0.000 1.359 73 A CA -0.394 51.734 52.037 0.152 0.000 0.956 73 A CB -0.262 18.751 19.000 0.021 0.000 1.155 73 A HN 0.684 nan 8.150 nan 0.000 0.544 74 T N -0.515 114.207 114.554 0.280 0.000 2.879 74 T HA 0.713 5.064 4.350 0.001 0.000 0.290 74 T C -0.589 174.245 174.700 0.223 0.000 0.993 74 T CA -0.510 61.746 62.100 0.259 0.000 0.975 74 T CB 1.603 70.628 68.868 0.260 0.000 0.981 74 T HN 0.842 nan 8.240 nan 0.000 0.439 75 T N 1.450 116.130 114.554 0.211 0.000 3.193 75 T HA 0.580 4.931 4.350 0.001 0.000 0.332 75 T C -1.426 173.380 174.700 0.178 0.000 1.208 75 T CA -0.357 61.867 62.100 0.208 0.000 1.080 75 T CB 1.902 70.982 68.868 0.354 0.000 1.180 75 T HN 0.968 nan 8.240 nan 0.000 0.469 76 T N 4.214 118.850 114.554 0.137 0.000 2.879 76 T HA 0.584 4.934 4.350 0.001 0.000 0.290 76 T C -1.529 173.305 174.700 0.224 0.000 0.993 76 T CA -0.364 61.837 62.100 0.168 0.000 0.975 76 T CB 0.901 69.828 68.868 0.098 0.000 0.981 76 T HN 0.671 nan 8.240 nan 0.000 0.439 77 Y N 6.852 127.297 120.300 0.243 0.000 2.495 77 Y HA 0.302 4.853 4.550 0.001 0.000 0.362 77 Y C -1.556 174.462 175.900 0.198 0.000 0.956 77 Y CA -2.221 56.014 58.100 0.225 0.000 1.127 77 Y CB 1.503 40.113 38.460 0.251 0.000 1.173 77 Y HN 0.582 nan 8.280 nan 0.000 0.639 78 P HA -0.172 nan 4.420 nan 0.000 0.219 78 P C 0.947 178.294 177.300 0.079 0.000 1.146 78 P CA 1.199 64.392 63.100 0.154 0.000 0.808 78 P CB 0.296 31.997 31.700 0.001 0.000 0.779 79 A N -0.232 122.701 122.820 0.188 0.000 2.359 79 A HA 0.117 4.437 4.320 0.001 0.000 0.240 79 A C 1.009 178.593 177.584 0.001 0.000 1.306 79 A CA 0.029 52.134 52.037 0.114 0.000 0.898 79 A CB -1.386 17.709 19.000 0.160 0.000 0.956 79 A HN 0.184 nan 8.150 nan 0.000 0.497 80 T N -0.820 113.676 114.554 -0.097 0.000 2.928 80 T HA 0.384 4.735 4.350 0.001 0.000 0.305 80 T C 1.460 175.669 174.700 -0.818 0.000 1.035 80 T CA 1.493 63.194 62.100 -0.665 0.000 1.145 80 T CB 0.220 68.884 68.868 -0.340 0.000 0.963 80 T HN 1.637 nan 8.240 nan 0.000 0.545 81 G N 3.119 110.922 108.800 -1.663 0.000 2.195 81 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 81 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 81 G C 0.446 175.161 174.900 -0.309 0.000 0.984 81 G CA 0.819 45.468 45.100 -0.750 0.000 0.633 81 G HN 1.330 nan 8.290 nan 0.000 0.525 82 T N -2.358 112.041 114.554 -0.258 0.000 2.867 82 T HA 0.562 4.912 4.350 0.001 0.000 0.286 82 T C 1.702 176.480 174.700 0.130 0.000 1.022 82 T CA 1.177 63.264 62.100 -0.022 0.000 0.933 82 T CB 0.998 69.865 68.868 -0.002 0.000 1.280 82 T HN 0.882 nan 8.240 nan 0.000 0.566 83 T N -2.502 112.122 114.554 0.117 0.000 3.129 83 T HA 0.160 4.511 4.350 0.001 0.000 0.251 83 T C 1.007 175.799 174.700 0.154 0.000 1.117 83 T CA 0.148 62.328 62.100 0.132 0.000 1.034 83 T CB -0.653 68.264 68.868 0.081 0.000 0.968 83 T HN 0.737 nan 8.240 nan 0.000 0.526 84 T N 2.470 117.137 114.554 0.188 0.000 2.932 84 T HA 0.286 4.637 4.350 0.001 0.000 0.312 84 T C -0.215 174.657 174.700 0.286 0.000 1.071 84 T CA -0.237 61.994 62.100 0.219 0.000 1.128 84 T CB 0.143 69.161 68.868 0.249 0.000 0.984 84 T HN 0.213 nan 8.240 nan 0.000 0.549 85 R N 2.739 123.368 120.500 0.215 0.000 2.795 85 R HA 0.454 4.795 4.340 0.001 0.000 0.275 85 R C -0.121 176.292 176.300 0.189 0.000 0.981 85 R CA -0.712 55.495 56.100 0.179 0.000 0.917 85 R CB 1.894 32.249 30.300 0.091 0.000 1.202 85 R HN 0.700 nan 8.270 nan 0.000 0.469 86 S N 0.118 115.939 115.700 0.202 0.000 2.596 86 S HA 0.195 4.666 4.470 0.001 0.000 0.260 86 S C -0.170 174.484 174.600 0.091 0.000 1.336 86 S CA -0.531 57.766 58.200 0.161 0.000 0.993 86 S CB 0.963 64.274 63.200 0.185 0.000 0.923 86 S HN 0.364 nan 8.310 nan 0.000 0.567 87 V N 0.814 120.765 119.914 0.062 0.000 2.495 87 V HA 0.784 4.904 4.120 0.001 0.000 0.298 87 V C -0.543 175.595 176.094 0.073 0.000 1.031 87 V CA -0.630 61.695 62.300 0.043 0.000 0.871 87 V CB 1.100 32.908 31.823 -0.025 0.000 0.988 87 V HN 0.969 nan 8.190 nan 0.000 0.432 88 A N 6.420 129.307 122.820 0.112 0.000 2.318 88 A HA 0.861 5.181 4.320 0.001 0.000 0.317 88 A C -0.680 177.007 177.584 0.172 0.000 1.159 88 A CA -0.173 51.956 52.037 0.154 0.000 0.799 88 A CB 1.516 20.621 19.000 0.176 0.000 1.194 88 A HN 1.935 nan 8.150 nan 0.000 0.479 89 V N 0.368 120.377 119.914 0.159 0.000 2.760 89 V HA 0.739 4.860 4.120 0.001 0.000 0.309 89 V C -0.402 175.829 176.094 0.228 0.000 1.077 89 V CA -0.993 61.389 62.300 0.137 0.000 0.910 89 V CB 1.688 33.490 31.823 -0.034 0.000 1.008 89 V HN 0.963 nan 8.190 nan 0.000 0.424 90 R N 4.603 125.254 120.500 0.251 0.000 2.207 90 R HA 0.627 4.967 4.340 0.001 0.000 0.334 90 R C 0.090 176.556 176.300 0.276 0.000 1.013 90 R CA -0.609 55.643 56.100 0.255 0.000 0.858 90 R CB 0.971 31.403 30.300 0.219 0.000 1.094 90 R HN 0.981 nan 8.270 nan 0.000 0.457 91 I N 0.902 121.653 120.570 0.301 0.000 3.079 91 I HA 0.182 4.352 4.170 0.001 0.000 0.295 91 I C 0.749 177.023 176.117 0.263 0.000 1.094 91 I CA -0.489 60.982 61.300 0.286 0.000 1.295 91 I CB 1.039 39.189 38.000 0.249 0.000 1.443 91 I HN 0.629 nan 8.210 nan 0.000 0.607 92 K N 0.708 121.255 120.400 0.245 0.000 2.183 92 K HA 0.153 4.474 4.320 0.001 0.000 0.218 92 K C 0.373 177.117 176.600 0.240 0.000 1.025 92 K CA 0.045 56.449 56.287 0.196 0.000 0.944 92 K CB 0.196 32.776 32.500 0.132 0.000 0.936 92 K HN 0.637 nan 8.250 nan 0.000 0.460 93 Q N 0.764 120.720 119.800 0.259 0.000 2.294 93 Q HA 0.181 4.522 4.340 0.001 0.000 0.257 93 Q C 0.456 176.723 176.000 0.445 0.000 0.955 93 Q CA 0.050 56.030 55.803 0.295 0.000 0.936 93 Q CB 1.705 30.561 28.738 0.196 0.000 1.188 93 Q HN 0.466 nan 8.270 nan 0.000 0.420 94 A N 3.484 126.595 122.820 0.484 0.000 1.940 94 A HA 0.093 4.414 4.320 0.001 0.000 0.219 94 A C 0.708 178.601 177.584 0.515 0.000 1.176 94 A CA 1.291 53.641 52.037 0.521 0.000 0.631 94 A CB -0.427 18.920 19.000 0.578 0.000 0.814 94 A HN 1.182 nan 8.150 nan 0.000 0.446 95 A N -1.644 121.390 122.820 0.356 0.000 2.434 95 A HA -0.066 4.254 4.320 0.001 0.000 0.686 95 A C -0.031 177.434 177.584 -0.198 0.000 0.139 95 A CA 0.667 52.708 52.037 0.006 0.000 0.029 95 A CB -1.474 17.441 19.000 -0.142 0.000 3.971 95 A HN 0.614 nan 8.150 nan 0.000 0.548 96 K N 0.858 120.914 120.400 -0.574 0.000 2.230 96 K HA 0.533 4.853 4.320 0.001 0.000 0.253 96 K C 0.958 177.392 176.600 -0.278 0.000 1.008 96 K CA 0.534 56.451 56.287 -0.616 0.000 0.910 96 K CB 0.702 32.739 32.500 -0.770 0.000 0.994 96 K HN 1.421 nan 8.250 nan 0.000 0.495 97 G N -1.165 107.519 108.800 -0.194 0.000 2.782 97 G HA2 0.632 4.592 3.960 0.001 0.000 0.304 97 G HA3 0.632 4.592 3.960 0.001 0.000 0.304 97 G C -0.596 174.277 174.900 -0.045 0.000 1.315 97 G CA -0.312 44.744 45.100 -0.074 0.000 0.791 97 G HN 0.827 nan 8.290 nan 0.000 0.519 98 G N -2.021 106.782 108.800 0.005 0.000 2.757 98 G HA2 0.355 4.315 3.960 0.001 0.000 0.638 98 G HA3 0.355 4.315 3.960 0.001 0.000 0.638 98 G C 1.152 176.008 174.900 -0.074 0.000 1.344 98 G CA 0.702 45.806 45.100 0.006 0.000 0.855 98 G HN 2.045 nan 8.290 nan 0.000 0.537 99 A N -0.548 122.239 122.820 -0.055 0.000 1.986 99 A HA -0.060 4.260 4.320 0.001 0.000 0.220 99 A C 2.435 179.954 177.584 -0.109 0.000 1.171 99 A CA 2.442 54.425 52.037 -0.091 0.000 0.640 99 A CB -0.256 18.759 19.000 0.025 0.000 0.811 99 A HN 0.641 nan 8.150 nan 0.000 0.451 100 R N -1.985 118.476 120.500 -0.065 0.000 2.146 100 R HA 0.195 4.536 4.340 0.001 0.000 0.206 100 R C 0.817 177.050 176.300 -0.113 0.000 1.049 100 R CA 0.887 56.944 56.100 -0.072 0.000 1.029 100 R CB -0.305 29.975 30.300 -0.034 0.000 0.949 100 R HN 0.891 nan 8.270 nan 0.000 0.471 101 G N 2.912 111.639 108.800 -0.121 0.000 2.963 101 G HA2 -0.180 3.781 3.960 0.001 0.000 0.262 101 G HA3 -0.180 3.781 3.960 0.001 0.000 0.262 101 G C -0.460 174.312 174.900 -0.213 0.000 1.043 101 G CA 0.236 45.237 45.100 -0.165 0.000 1.223 101 G HN 0.384 nan 8.290 nan 0.000 0.574 102 Q N -0.593 119.071 119.800 -0.225 0.000 2.565 102 Q HA 0.719 5.059 4.340 0.001 0.000 0.294 102 Q C -0.452 175.393 176.000 -0.258 0.000 1.005 102 Q CA -1.561 54.098 55.803 -0.239 0.000 0.771 102 Q CB 1.541 30.235 28.738 -0.074 0.000 1.486 102 Q HN 0.366 nan 8.270 nan 0.000 0.422 103 W N 0.468 121.766 121.300 -0.002 0.000 2.184 103 W HA 0.576 5.236 4.660 0.001 0.000 0.338 103 W C 0.284 176.801 176.519 -0.004 0.000 1.257 103 W CA -0.431 56.912 57.345 -0.002 0.000 1.243 103 W CB 0.998 30.480 29.460 0.036 0.000 1.122 103 W HN 0.724 nan 8.180 nan 0.000 0.585 104 A N 1.999 124.986 122.820 0.278 0.000 2.302 104 A HA 0.868 5.189 4.320 0.001 0.000 0.285 104 A C 0.372 178.130 177.584 0.290 0.000 1.105 104 A CA 0.391 52.546 52.037 0.198 0.000 0.816 104 A CB 0.394 19.381 19.000 -0.022 0.000 1.067 104 A HN 1.313 nan 8.150 nan 0.000 0.489 105 G N -0.382 108.567 108.800 0.248 0.000 2.408 105 G HA2 0.409 4.370 3.960 0.001 0.000 0.682 105 G HA3 0.409 4.370 3.960 0.001 0.000 0.682 105 G C -0.067 174.842 174.900 0.015 0.000 1.303 105 G CA -0.120 45.083 45.100 0.170 0.000 0.966 105 G HN 2.044 nan 8.290 nan 0.000 0.560 106 S N -0.081 115.576 115.700 -0.071 0.000 2.608 106 S HA 0.699 5.169 4.470 0.001 0.000 0.261 106 S C 1.831 176.357 174.600 -0.124 0.000 1.314 106 S CA 0.997 59.154 58.200 -0.073 0.000 0.992 106 S CB 0.973 64.135 63.200 -0.063 0.000 0.935 106 S HN 2.875 nan 8.310 nan 0.000 0.564 107 G N 1.313 110.069 108.800 -0.073 0.000 2.622 107 G HA2 -0.186 3.774 3.960 0.001 0.000 0.307 107 G HA3 -0.186 3.774 3.960 0.001 0.000 0.307 107 G C 0.847 175.724 174.900 -0.038 0.000 1.226 107 G CA 0.822 45.885 45.100 -0.062 0.000 0.997 107 G HN 1.959 nan 8.290 nan 0.000 0.551 108 A N 0.804 123.600 122.820 -0.039 0.000 2.307 108 A HA 0.653 4.974 4.320 0.001 0.000 0.218 108 A C 1.849 179.467 177.584 0.056 0.000 1.228 108 A CA 1.564 53.611 52.037 0.017 0.000 0.857 108 A CB -0.834 18.183 19.000 0.027 0.000 0.897 108 A HN 2.886 nan 8.150 nan 0.000 0.495 109 G N -1.411 107.375 108.800 -0.023 0.000 2.746 109 G HA2 -0.062 3.899 3.960 0.001 0.000 0.685 109 G HA3 -0.062 3.899 3.960 0.001 0.000 0.685 109 G C -0.612 174.226 174.900 -0.102 0.000 1.350 109 G CA -0.688 44.420 45.100 0.013 0.000 0.837 109 G HN 0.382 nan 8.290 nan 0.000 0.564 110 F N 1.524 121.483 119.950 0.015 0.000 2.368 110 F HA 0.410 4.938 4.527 0.001 0.000 0.362 110 F C 1.086 176.575 175.800 -0.517 0.000 1.137 110 F CA -0.011 57.902 58.000 -0.146 0.000 1.161 110 F CB 1.322 40.276 39.000 -0.076 0.000 1.265 110 F HN 0.638 nan 8.300 nan 0.000 0.530 111 E N 4.443 124.280 120.200 -0.605 0.000 2.415 111 E HA 0.101 4.452 4.350 0.001 0.000 0.263 111 E C -0.334 175.756 176.600 -0.851 0.000 0.995 111 E CA -0.504 55.082 56.400 -1.357 0.000 0.915 111 E CB 0.531 29.811 29.700 -0.700 0.000 0.951 111 E HN 0.351 nan 8.360 nan 0.000 0.449 112 R N 2.746 122.579 120.500 -1.113 0.000 2.393 112 R HA 0.407 4.747 4.340 0.001 0.000 0.310 112 R C -0.355 175.867 176.300 -0.131 0.000 0.968 112 R CA -0.659 55.230 56.100 -0.351 0.000 0.867 112 R CB 1.506 31.795 30.300 -0.018 0.000 1.124 112 R HN 0.592 nan 8.270 nan 0.000 0.450 113 A N 2.691 125.482 122.820 -0.047 0.000 2.448 113 A HA 0.099 4.420 4.320 0.001 0.000 0.239 113 A C 0.209 177.855 177.584 0.103 0.000 1.080 113 A CA -0.140 51.907 52.037 0.018 0.000 0.779 113 A CB 0.207 19.200 19.000 -0.012 0.000 1.026 113 A HN 0.684 nan 8.150 nan 0.000 0.499 114 E N -0.475 119.794 120.200 0.113 0.000 2.392 114 E HA 0.377 4.727 4.350 0.001 0.000 0.259 114 E C 1.055 177.720 176.600 0.108 0.000 1.108 114 E CA 0.777 57.263 56.400 0.144 0.000 0.916 114 E CB 0.335 30.109 29.700 0.123 0.000 0.989 114 E HN 1.308 nan 8.360 nan 0.000 0.432 115 G N 1.517 110.401 108.800 0.140 0.000 2.198 115 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 115 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 115 G C 0.584 175.518 174.900 0.056 0.000 1.025 115 G CA 0.612 45.779 45.100 0.112 0.000 0.769 115 G HN 0.400 nan 8.290 nan 0.000 0.507 116 S N -1.175 114.534 115.700 0.016 0.000 2.554 116 S HA 0.461 4.932 4.470 0.001 0.000 0.226 116 S C -0.134 174.112 174.600 -0.591 0.000 0.980 116 S CA 0.049 58.084 58.200 -0.275 0.000 0.939 116 S CB 0.326 63.298 63.200 -0.380 0.000 0.832 116 S HN 0.517 nan 8.310 nan 0.000 0.486 117 Y N 0.038 120.415 120.300 0.128 0.000 2.504 117 Y HA 0.570 5.120 4.550 0.001 0.000 0.344 117 Y C -0.447 175.553 175.900 0.167 0.000 1.023 117 Y CA -1.059 57.123 58.100 0.136 0.000 1.020 117 Y CB 1.114 39.738 38.460 0.274 0.000 1.282 117 Y HN -0.066 nan 8.280 nan 0.000 0.454 118 I N 2.803 123.512 120.570 0.232 0.000 2.441 118 I HA 0.390 4.561 4.170 0.001 0.000 0.295 118 I C -1.235 175.019 176.117 0.228 0.000 0.994 118 I CA -0.866 60.570 61.300 0.227 0.000 1.144 118 I CB 1.596 39.669 38.000 0.121 0.000 1.314 118 I HN 0.546 nan 8.210 nan 0.000 0.445 119 Y N 5.899 126.311 120.300 0.187 0.000 2.393 119 Y HA 0.622 5.173 4.550 0.001 0.000 0.341 119 Y C -0.267 175.699 175.900 0.110 0.000 0.988 119 Y CA -0.727 57.477 58.100 0.173 0.000 1.078 119 Y CB 2.248 40.780 38.460 0.120 0.000 1.203 119 Y HN 0.371 nan 8.280 nan 0.000 0.453 120 I N 2.805 123.523 120.570 0.246 0.000 2.498 120 I HA 0.877 5.047 4.170 0.001 0.000 0.290 120 I C -1.385 174.837 176.117 0.174 0.000 1.032 120 I CA -0.364 61.039 61.300 0.171 0.000 1.073 120 I CB 1.045 39.114 38.000 0.116 0.000 1.251 120 I HN 0.723 nan 8.210 nan 0.000 0.426 121 A N 7.934 130.833 122.820 0.132 0.000 2.610 121 A HA 0.815 5.136 4.320 0.001 0.000 0.291 121 A C -2.997 174.586 177.584 -0.003 0.000 1.086 121 A CA -1.280 50.809 52.037 0.087 0.000 0.677 121 A CB 1.652 20.694 19.000 0.070 0.000 1.278 121 A HN 0.433 nan 8.150 nan 0.000 0.414 122 P HA 0.016 nan 4.420 nan 0.000 0.267 122 P C -0.624 176.557 177.300 -0.198 0.000 1.200 122 P CA 0.050 62.853 63.100 -0.495 0.000 0.772 122 P CB 0.419 31.414 31.700 -1.175 0.000 0.855 123 N N 2.837 121.476 118.700 -0.102 0.000 3.124 123 N HA -0.015 4.725 4.740 0.001 0.000 0.284 123 N C 0.226 175.708 175.510 -0.047 0.000 1.209 123 N CA -0.179 52.838 53.050 -0.054 0.000 1.149 123 N CB -1.195 37.283 38.487 -0.015 0.000 1.434 123 N HN 0.307 nan 8.380 nan 0.000 0.529 124 N N 0.465 119.130 118.700 -0.059 0.000 2.184 124 N HA 0.177 4.918 4.740 0.001 0.000 0.234 124 N C 0.886 176.421 175.510 0.040 0.000 1.282 124 N CA 0.227 53.267 53.050 -0.017 0.000 0.877 124 N CB 0.128 38.590 38.487 -0.041 0.000 1.184 124 N HN 0.229 nan 8.380 nan 0.000 0.510 125 G N 0.599 109.412 108.800 0.022 0.000 2.176 125 G HA2 -0.305 3.655 3.960 0.001 0.000 0.232 125 G HA3 -0.305 3.655 3.960 0.001 0.000 0.232 125 G C 0.696 175.676 174.900 0.134 0.000 0.986 125 G CA 0.305 45.441 45.100 0.060 0.000 0.643 125 G HN 0.315 nan 8.290 nan 0.000 0.522 126 L N 0.682 121.968 121.223 0.106 0.000 2.089 126 L HA 0.088 4.429 4.340 0.001 0.000 0.213 126 L C 2.326 179.229 176.870 0.055 0.000 1.079 126 L CA 2.461 57.370 54.840 0.115 0.000 0.758 126 L CB -0.292 41.798 42.059 0.051 0.000 0.891 126 L HN 0.461 nan 8.230 nan 0.000 0.433 127 L N -1.529 119.664 121.223 -0.050 0.000 2.629 127 L HA 0.013 4.353 4.340 0.001 0.000 0.230 127 L C 1.886 178.630 176.870 -0.211 0.000 1.151 127 L CA 0.076 54.825 54.840 -0.150 0.000 0.924 127 L CB -0.813 41.136 42.059 -0.184 0.000 1.137 127 L HN 0.177 nan 8.230 nan 0.000 0.457 128 T N -0.135 114.251 114.554 -0.280 0.000 2.635 128 T HA -0.213 4.138 4.350 0.001 0.000 0.267 128 T C 2.061 176.569 174.700 -0.321 0.000 1.040 128 T CA 2.395 64.217 62.100 -0.463 0.000 1.156 128 T CB -0.185 67.986 68.868 -1.163 0.000 0.863 128 T HN 0.578 nan 8.240 nan 0.000 0.430 129 T N 0.327 114.747 114.554 -0.223 0.000 2.942 129 T HA 0.009 4.359 4.350 0.001 0.000 0.265 129 T C 2.060 176.725 174.700 -0.058 0.000 1.062 129 T CA 0.726 62.767 62.100 -0.099 0.000 1.139 129 T CB -0.835 68.037 68.868 0.006 0.000 0.883 129 T HN 0.178 nan 8.240 nan 0.000 0.468 130 V N 2.045 121.903 119.914 -0.094 0.000 2.282 130 V HA -0.142 3.978 4.120 0.001 0.000 0.249 130 V C 2.779 178.868 176.094 -0.008 0.000 1.057 130 V CA 1.841 64.085 62.300 -0.093 0.000 1.032 130 V CB -0.771 30.720 31.823 -0.554 0.000 0.645 130 V HN 0.479 nan 8.190 nan 0.000 0.447 131 L N -0.399 120.769 121.223 -0.092 0.000 2.093 131 L HA -0.162 4.178 4.340 0.001 0.000 0.208 131 L C 2.575 179.467 176.870 0.037 0.000 1.085 131 L CA 1.803 56.640 54.840 -0.006 0.000 0.755 131 L CB -0.570 41.444 42.059 -0.075 0.000 0.904 131 L HN 0.453 nan 8.230 nan 0.000 0.435 132 E N 0.598 120.779 120.200 -0.033 0.000 2.072 132 E HA -0.207 4.143 4.350 0.001 0.000 0.191 132 E C 1.764 178.329 176.600 -0.059 0.000 0.985 132 E CA 1.174 57.547 56.400 -0.046 0.000 0.801 132 E CB 0.199 29.849 29.700 -0.084 0.000 0.750 132 E HN 0.535 nan 8.360 nan 0.000 0.452 133 E N -1.206 118.939 120.200 -0.091 0.000 2.340 133 E HA -0.014 4.336 4.350 0.001 0.000 0.194 133 E C 1.614 178.025 176.600 -0.315 0.000 0.996 133 E CA 0.259 56.527 56.400 -0.219 0.000 0.869 133 E CB 0.300 29.822 29.700 -0.297 0.000 0.835 133 E HN 0.428 nan 8.360 nan 0.000 0.493 134 H N -0.385 118.682 119.070 -0.005 0.000 2.855 134 H HA 0.204 4.760 4.556 0.001 0.000 0.259 134 H C 1.145 176.513 175.328 0.067 0.000 0.972 134 H CA 0.707 56.780 56.048 0.041 0.000 1.213 134 H CB 1.148 30.943 29.762 0.055 0.000 1.451 134 H HN 0.148 nan 8.280 nan 0.000 0.484 135 G N 1.309 110.213 108.800 0.173 0.000 2.877 135 G HA2 -0.236 3.724 3.960 0.001 0.000 0.279 135 G HA3 -0.236 3.724 3.960 0.001 0.000 0.279 135 G C -0.760 174.302 174.900 0.270 0.000 1.431 135 G CA 0.014 45.213 45.100 0.165 0.000 0.883 135 G HN 0.571 nan 8.290 nan 0.000 0.547 136 Y N -3.083 117.245 120.300 0.047 0.000 2.609 136 Y HA 0.758 5.308 4.550 0.001 0.000 0.336 136 Y C 0.529 176.454 175.900 0.042 0.000 1.129 136 Y CA -1.255 56.877 58.100 0.052 0.000 1.040 136 Y CB 0.928 39.405 38.460 0.028 0.000 1.310 136 Y HN 0.468 nan 8.280 nan 0.000 0.460 137 L N 0.733 122.033 121.223 0.128 0.000 2.425 137 L HA 0.328 4.669 4.340 0.001 0.000 0.215 137 L C -0.335 176.572 176.870 0.062 0.000 1.065 137 L CA 0.476 55.334 54.840 0.031 0.000 0.842 137 L CB 0.390 42.503 42.059 0.089 0.000 1.033 137 L HN 0.861 nan 8.230 nan 0.000 0.474 138 E N -0.663 119.674 120.200 0.228 0.000 2.380 138 E HA 0.703 5.054 4.350 0.001 0.000 0.281 138 E C -1.407 175.258 176.600 0.107 0.000 0.999 138 E CA -0.938 55.534 56.400 0.120 0.000 0.800 138 E CB 2.102 31.879 29.700 0.128 0.000 1.228 138 E HN -0.073 nan 8.360 nan 0.000 0.436 139 A N 1.668 124.342 122.820 -0.243 0.000 2.520 139 A HA 0.725 5.045 4.320 0.001 0.000 0.298 139 A C -2.033 175.206 177.584 -0.574 0.000 1.051 139 A CA -0.650 51.235 52.037 -0.254 0.000 0.690 139 A CB 1.076 19.943 19.000 -0.222 0.000 1.281 139 A HN 0.523 nan 8.150 nan 0.000 0.402 140 Y N 0.108 120.433 120.300 0.042 0.000 2.492 140 Y HA 0.465 5.015 4.550 0.001 0.000 0.346 140 Y C 0.268 176.185 175.900 0.028 0.000 0.997 140 Y CA -0.599 57.527 58.100 0.043 0.000 1.025 140 Y CB 1.889 40.385 38.460 0.060 0.000 1.263 140 Y HN 0.800 nan 8.280 nan 0.000 0.454 141 E N 1.292 121.589 120.200 0.161 0.000 2.373 141 E HA 0.293 4.643 4.350 0.001 0.000 0.267 141 E C -1.066 175.602 176.600 0.115 0.000 1.032 141 E CA -0.251 56.214 56.400 0.109 0.000 0.889 141 E CB 0.862 30.608 29.700 0.077 0.000 0.984 141 E HN 0.421 nan 8.360 nan 0.000 0.425 142 V N 4.932 124.895 119.914 0.081 0.000 2.322 142 V HA 0.078 4.198 4.120 0.001 0.000 0.258 142 V C 0.973 177.071 176.094 0.006 0.000 1.074 142 V CA 0.316 62.642 62.300 0.044 0.000 0.909 142 V CB 0.431 32.277 31.823 0.038 0.000 1.090 142 V HN 0.908 nan 8.190 nan 0.000 0.486 143 T N -0.666 113.887 114.554 -0.002 0.000 2.966 143 T HA 0.115 4.465 4.350 0.001 0.000 0.254 143 T C 0.947 175.620 174.700 -0.045 0.000 0.961 143 T CA 0.336 62.425 62.100 -0.019 0.000 0.915 143 T CB 0.383 69.257 68.868 0.010 0.000 1.186 143 T HN 0.471 nan 8.240 nan 0.000 0.505 144 S N 3.917 119.585 115.700 -0.055 0.000 2.533 144 S HA 0.244 4.714 4.470 0.001 0.000 0.282 144 S C -1.319 173.202 174.600 -0.132 0.000 1.304 144 S CA -1.239 56.920 58.200 -0.068 0.000 1.063 144 S CB 0.951 64.127 63.200 -0.040 0.000 0.881 144 S HN 0.183 nan 8.310 nan 0.000 0.493 145 P HA -0.007 nan 4.420 nan 0.000 0.239 145 P C 0.491 177.684 177.300 -0.177 0.000 1.184 145 P CA 0.606 63.633 63.100 -0.122 0.000 0.760 145 P CB 0.089 31.744 31.700 -0.074 0.000 0.884 146 K N 0.134 120.396 120.400 -0.229 0.000 2.211 146 K HA -0.025 4.295 4.320 0.001 0.000 0.203 146 K C 1.741 177.886 176.600 -0.758 0.000 1.050 146 K CA 1.568 57.635 56.287 -0.366 0.000 0.945 146 K CB -0.056 32.298 32.500 -0.243 0.000 0.732 146 K HN 0.181 nan 8.250 nan 0.000 0.451 147 V N -1.837 117.659 119.914 -0.696 0.000 3.502 147 V HA 0.295 4.415 4.120 0.001 0.000 0.288 147 V C 0.325 176.251 176.094 -0.280 0.000 1.461 147 V CA -0.563 61.300 62.300 -0.728 0.000 1.029 147 V CB -0.319 31.029 31.823 -0.791 0.000 0.843 147 V HN 0.147 nan 8.190 nan 0.000 0.438 148 I N -2.788 117.647 120.570 -0.226 0.000 3.002 148 I HA 0.813 4.983 4.170 0.001 0.000 0.310 148 I C -2.962 173.074 176.117 -0.135 0.000 1.087 148 I CA -2.842 58.362 61.300 -0.160 0.000 1.017 148 I CB 1.761 39.659 38.000 -0.170 0.000 1.226 148 I HN -0.186 nan 8.210 nan 0.000 0.443 149 P HA 0.163 nan 4.420 nan 0.000 0.268 149 P C -0.189 177.061 177.300 -0.084 0.000 1.205 149 P CA 0.024 63.069 63.100 -0.091 0.000 0.771 149 P CB 0.647 32.297 31.700 -0.085 0.000 0.858 150 E N 1.110 121.273 120.200 -0.061 0.000 2.153 150 E HA -0.172 4.178 4.350 0.001 0.000 0.194 150 E C 0.312 176.894 176.600 -0.030 0.000 0.988 150 E CA 1.091 57.465 56.400 -0.044 0.000 0.811 150 E CB 0.049 29.730 29.700 -0.032 0.000 0.746 150 E HN 0.547 nan 8.360 nan 0.000 0.466 151 Q N 1.186 120.971 119.800 -0.025 0.000 2.788 151 Q HA 0.230 4.570 4.340 0.001 0.000 0.261 151 Q C -2.435 173.565 176.000 -0.001 0.000 1.029 151 Q CA -1.627 54.173 55.803 -0.005 0.000 0.848 151 Q CB 1.400 30.140 28.738 0.003 0.000 1.185 151 Q HN 0.101 nan 8.270 nan 0.000 0.482 152 P HA 0.020 nan 4.420 nan 0.000 0.271 152 P C -0.209 177.153 177.300 0.104 0.000 1.216 152 P CA -0.244 62.856 63.100 0.000 0.000 0.776 152 P CB 0.796 32.433 31.700 -0.105 0.000 0.881 153 E N 4.693 124.958 120.200 0.108 0.000 2.406 153 E HA 0.002 4.353 4.350 0.001 0.000 0.258 153 E C -1.591 175.144 176.600 0.225 0.000 1.043 153 E CA -1.241 55.249 56.400 0.150 0.000 0.929 153 E CB 0.017 29.817 29.700 0.166 0.000 0.969 153 E HN 0.279 nan 8.360 nan 0.000 0.462 154 P HA -0.172 nan 4.420 nan 0.000 0.216 154 P C 0.741 178.016 177.300 -0.042 0.000 1.150 154 P CA 1.722 64.853 63.100 0.051 0.000 0.843 154 P CB 0.094 31.800 31.700 0.011 0.000 0.787 155 T N -6.074 108.504 114.554 0.040 0.000 3.144 155 T HA 0.115 4.466 4.350 0.001 0.000 0.249 155 T C 0.335 175.102 174.700 0.111 0.000 1.089 155 T CA 0.022 62.132 62.100 0.017 0.000 0.989 155 T CB -0.659 68.208 68.868 -0.001 0.000 0.992 155 T HN -0.135 nan 8.240 nan 0.000 0.540 156 F N 1.452 121.437 119.950 0.059 0.000 2.623 156 F HA 0.454 4.981 4.527 0.001 0.000 0.361 156 F C -0.071 175.817 175.800 0.147 0.000 1.469 156 F CA -2.793 55.265 58.000 0.096 0.000 1.126 156 F CB -0.014 39.036 39.000 0.084 0.000 1.221 156 F HN -0.008 nan 8.300 nan 0.000 0.536 157 Y N -0.340 119.980 120.300 0.033 0.000 2.403 157 Y HA -0.133 4.417 4.550 0.001 0.000 0.291 157 Y C 2.475 178.315 175.900 -0.100 0.000 1.143 157 Y CA 0.988 58.925 58.100 -0.270 0.000 1.257 157 Y CB -0.847 37.044 38.460 -0.949 0.000 0.984 157 Y HN 0.127 nan 8.280 nan 0.000 0.550 158 S N -0.577 115.359 115.700 0.393 0.000 2.382 158 S HA -0.187 4.284 4.470 0.001 0.000 0.228 158 S C 2.200 176.972 174.600 0.287 0.000 1.027 158 S CA 1.208 59.705 58.200 0.495 0.000 0.991 158 S CB -0.076 63.479 63.200 0.592 0.000 0.823 158 S HN 0.451 nan 8.310 nan 0.000 0.469 159 R N 0.933 121.452 120.500 0.032 0.000 2.055 159 R HA -0.019 4.321 4.340 0.001 0.000 0.226 159 R C 1.942 178.111 176.300 -0.218 0.000 1.135 159 R CA 1.126 57.019 56.100 -0.345 0.000 0.959 159 R CB -0.048 29.560 30.300 -1.153 0.000 0.854 159 R HN 0.227 nan 8.270 nan 0.000 0.431 160 E N 0.082 120.175 120.200 -0.178 0.000 2.072 160 E HA -0.115 4.235 4.350 0.001 0.000 0.190 160 E C 1.649 178.132 176.600 -0.196 0.000 0.982 160 E CA 1.047 57.333 56.400 -0.190 0.000 0.803 160 E CB 0.113 29.691 29.700 -0.204 0.000 0.755 160 E HN 0.357 nan 8.360 nan 0.000 0.453 161 M N -0.173 119.320 119.600 -0.178 0.000 2.333 161 M HA 0.137 4.617 4.480 0.001 0.000 0.257 161 M C 1.411 177.753 176.300 0.071 0.000 1.078 161 M CA 0.080 55.311 55.300 -0.114 0.000 1.005 161 M CB 0.874 33.358 32.600 -0.194 0.000 1.444 161 M HN -0.106 nan 8.290 nan 0.000 0.496 162 V N -1.096 118.869 119.914 0.086 0.000 3.279 162 V HA 0.277 4.397 4.120 0.001 0.000 0.213 162 V C 2.219 178.310 176.094 -0.005 0.000 1.335 162 V CA 0.987 63.359 62.300 0.120 0.000 1.317 162 V CB -0.601 31.380 31.823 0.263 0.000 1.209 162 V HN 0.272 nan 8.190 nan 0.000 0.525 163 A N 0.587 123.371 122.820 -0.061 0.000 1.865 163 A HA -0.173 4.148 4.320 0.001 0.000 0.217 163 A C 2.098 179.550 177.584 -0.220 0.000 1.191 163 A CA 2.282 54.174 52.037 -0.241 0.000 0.623 163 A CB -0.625 18.208 19.000 -0.278 0.000 0.826 163 A HN 0.467 nan 8.150 nan 0.000 0.444 164 I N 0.405 120.874 120.570 -0.168 0.000 2.099 164 I HA -0.178 3.992 4.170 0.001 0.000 0.239 164 I C -0.359 175.710 176.117 -0.080 0.000 1.066 164 I CA 1.858 63.073 61.300 -0.142 0.000 1.324 164 I CB -1.140 36.794 38.000 -0.110 0.000 1.037 164 I HN 0.279 nan 8.210 nan 0.000 0.401 165 P HA -0.144 nan 4.420 nan 0.000 0.218 165 P C 1.728 179.007 177.300 -0.037 0.000 1.149 165 P CA 1.903 64.989 63.100 -0.024 0.000 0.817 165 P CB -0.211 31.455 31.700 -0.057 0.000 0.785 166 S N 0.466 116.122 115.700 -0.073 0.000 2.383 166 S HA -0.168 4.302 4.470 0.001 0.000 0.229 166 S C 2.205 176.726 174.600 -0.132 0.000 1.030 166 S CA 1.445 59.588 58.200 -0.096 0.000 1.002 166 S CB -1.393 61.727 63.200 -0.134 0.000 0.829 166 S HN 0.164 nan 8.310 nan 0.000 0.467 167 A N 1.726 124.431 122.820 -0.192 0.000 1.929 167 A HA -0.032 4.289 4.320 0.001 0.000 0.216 167 A C 2.160 179.613 177.584 -0.217 0.000 1.176 167 A CA 1.209 53.099 52.037 -0.244 0.000 0.628 167 A CB -1.074 17.731 19.000 -0.324 0.000 0.816 167 A HN 0.693 nan 8.150 nan 0.000 0.444 168 H N -0.035 118.957 119.070 -0.130 0.000 2.352 168 H HA -0.083 4.474 4.556 0.001 0.000 0.299 168 H C 2.020 177.352 175.328 0.006 0.000 1.097 168 H CA 1.803 57.791 56.048 -0.099 0.000 1.311 168 H CB -0.252 29.347 29.762 -0.272 0.000 1.377 168 H HN 0.421 nan 8.280 nan 0.000 0.504 169 L N -0.050 121.229 121.223 0.094 0.000 2.093 169 L HA -0.095 4.245 4.340 0.001 0.000 0.208 169 L C 2.898 179.784 176.870 0.026 0.000 1.085 169 L CA 0.824 55.719 54.840 0.093 0.000 0.755 169 L CB -0.406 41.687 42.059 0.057 0.000 0.904 169 L HN 0.185 nan 8.230 nan 0.000 0.435 170 A N 0.077 122.876 122.820 -0.035 0.000 1.933 170 A HA -0.102 4.218 4.320 0.001 0.000 0.218 170 A C 2.350 179.910 177.584 -0.039 0.000 1.175 170 A CA 1.557 53.554 52.037 -0.067 0.000 0.628 170 A CB -0.583 18.347 19.000 -0.117 0.000 0.814 170 A HN 0.376 nan 8.150 nan 0.000 0.444 171 A N -1.886 120.921 122.820 -0.021 0.000 2.235 171 A HA 0.406 4.727 4.320 0.001 0.000 0.208 171 A C 1.680 179.289 177.584 0.040 0.000 1.172 171 A CA 1.230 53.267 52.037 0.001 0.000 0.786 171 A CB -0.883 18.113 19.000 -0.006 0.000 0.804 171 A HN 1.880 nan 8.150 nan 0.000 0.479 172 G N -2.005 106.827 108.800 0.053 0.000 2.144 172 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 172 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 172 G C 0.024 174.967 174.900 0.072 0.000 0.988 172 G CA -0.084 45.042 45.100 0.043 0.000 0.659 172 G HN 0.579 nan 8.290 nan 0.000 0.522 173 F N 2.760 122.710 119.950 -0.000 0.000 2.602 173 F HA 0.462 4.990 4.527 0.001 0.000 0.385 173 F C -1.312 174.462 175.800 -0.042 0.000 1.063 173 F CA -1.400 56.592 58.000 -0.013 0.000 1.233 173 F CB 0.606 39.610 39.000 0.006 0.000 1.067 173 F HN -0.004 nan 8.300 nan 0.000 0.564 174 P HA -0.066 nan 4.420 nan 0.000 0.263 174 P C 0.607 177.810 177.300 -0.161 0.000 1.195 174 P CA -0.051 62.865 63.100 -0.306 0.000 0.762 174 P CB 0.674 32.124 31.700 -0.417 0.000 0.799 175 L N 4.648 125.822 121.223 -0.082 0.000 2.013 175 L HA -0.236 4.104 4.340 0.001 0.000 0.212 175 L C 1.997 178.611 176.870 -0.427 0.000 1.073 175 L CA 2.679 57.465 54.840 -0.089 0.000 0.753 175 L CB -1.500 40.556 42.059 -0.006 0.000 0.890 175 L HN 0.427 nan 8.230 nan 0.000 0.432 176 S N -1.878 113.463 115.700 -0.599 0.000 2.603 176 S HA -0.078 4.393 4.470 0.001 0.000 0.229 176 S C 1.404 175.686 174.600 -0.530 0.000 0.972 176 S CA 0.838 58.407 58.200 -1.051 0.000 0.935 176 S CB -0.624 62.293 63.200 -0.472 0.000 0.769 176 S HN 0.696 nan 8.310 nan 0.000 0.536 177 E N 0.866 120.894 120.200 -0.286 0.000 2.463 177 E HA 0.093 4.443 4.350 0.001 0.000 0.193 177 E C 1.672 178.376 176.600 0.172 0.000 1.041 177 E CA 0.341 56.691 56.400 -0.083 0.000 0.879 177 E CB 0.541 30.106 29.700 -0.225 0.000 0.997 177 E HN 0.628 nan 8.360 nan 0.000 0.478 178 V N -2.457 117.525 119.914 0.113 0.000 2.871 178 V HA 0.249 4.370 4.120 0.001 0.000 0.256 178 V C 0.900 177.028 176.094 0.057 0.000 1.082 178 V CA 1.015 63.376 62.300 0.102 0.000 1.105 178 V CB -0.096 31.761 31.823 0.057 0.000 0.713 178 V HN 0.179 nan 8.190 nan 0.000 0.473 179 G N 0.650 109.490 108.800 0.066 0.000 2.336 179 G HA2 0.335 4.295 3.960 0.001 0.000 0.286 179 G HA3 0.335 4.295 3.960 0.001 0.000 0.286 179 G C -0.652 174.350 174.900 0.170 0.000 1.269 179 G CA -0.680 44.477 45.100 0.094 0.000 0.873 179 G HN 0.740 nan 8.290 nan 0.000 0.494 180 R N 0.087 120.682 120.500 0.160 0.000 2.679 180 R HA 0.533 4.874 4.340 0.001 0.000 0.269 180 R C -2.477 173.970 176.300 0.245 0.000 1.076 180 R CA -0.882 55.327 56.100 0.182 0.000 1.160 180 R CB 0.404 30.766 30.300 0.104 0.000 1.054 180 R HN 0.262 nan 8.270 nan 0.000 0.507 181 P HA 0.057 nan 4.420 nan 0.000 0.271 181 P C -0.814 176.463 177.300 -0.038 0.000 1.218 181 P CA -0.054 63.029 63.100 -0.030 0.000 0.780 181 P CB 0.539 32.220 31.700 -0.031 0.000 0.901 182 L N 2.276 123.436 121.223 -0.106 0.000 2.307 182 L HA 0.333 4.674 4.340 0.001 0.000 0.284 182 L C 0.968 177.814 176.870 -0.041 0.000 1.023 182 L CA -0.679 54.120 54.840 -0.069 0.000 0.810 182 L CB 0.997 43.004 42.059 -0.087 0.000 1.231 182 L HN 0.324 nan 8.230 nan 0.000 0.423 183 E N 0.918 121.103 120.200 -0.024 0.000 2.392 183 E HA -0.070 4.280 4.350 0.001 0.000 0.259 183 E C 0.093 176.718 176.600 0.042 0.000 1.108 183 E CA -0.174 56.256 56.400 0.050 0.000 0.916 183 E CB 1.058 30.849 29.700 0.151 0.000 0.989 183 E HN 0.544 nan 8.360 nan 0.000 0.432 184 D N 0.858 121.343 120.400 0.141 0.000 2.149 184 D HA -0.228 4.412 4.640 0.001 0.000 0.198 184 D C 1.755 178.108 176.300 0.089 0.000 0.990 184 D CA 1.429 55.525 54.000 0.159 0.000 0.839 184 D CB 0.108 41.018 40.800 0.184 0.000 0.948 184 D HN 0.615 nan 8.370 nan 0.000 0.460 185 H N -0.085 119.000 119.070 0.026 0.000 2.524 185 H HA 0.072 4.628 4.556 0.001 0.000 0.282 185 H C 1.131 176.461 175.328 0.003 0.000 1.016 185 H CA 0.978 57.032 56.048 0.010 0.000 1.270 185 H CB -0.282 29.486 29.762 0.009 0.000 1.394 185 H HN 0.330 nan 8.280 nan 0.000 0.568 186 E N 0.871 120.763 120.200 -0.514 0.000 2.481 186 E HA 0.154 4.504 4.350 0.001 0.000 0.195 186 E C 0.225 176.719 176.600 -0.177 0.000 1.047 186 E CA -0.049 56.121 56.400 -0.384 0.000 0.867 186 E CB 0.412 29.897 29.700 -0.358 0.000 0.858 186 E HN 0.498 nan 8.360 nan 0.000 0.513 187 I N 2.285 122.772 120.570 -0.138 0.000 2.297 187 I HA 0.082 4.253 4.170 0.001 0.000 0.291 187 I C 0.049 176.108 176.117 -0.095 0.000 1.033 187 I CA -0.648 60.578 61.300 -0.124 0.000 1.253 187 I CB 1.262 39.161 38.000 -0.169 0.000 1.396 187 I HN -0.226 nan 8.210 nan 0.000 0.476 188 V N 7.758 127.625 119.914 -0.078 0.000 2.655 188 V HA 0.179 4.299 4.120 0.001 0.000 0.300 188 V C 0.427 176.473 176.094 -0.080 0.000 1.044 188 V CA -0.115 62.153 62.300 -0.052 0.000 1.095 188 V CB 0.403 32.213 31.823 -0.022 0.000 0.952 188 V HN 0.633 nan 8.190 nan 0.000 0.485 189 R N 3.820 124.274 120.500 -0.076 0.000 2.686 189 R HA 0.512 4.852 4.340 0.001 0.000 0.286 189 R C -0.706 175.547 176.300 -0.079 0.000 0.969 189 R CA -0.614 55.386 56.100 -0.167 0.000 0.898 189 R CB 1.781 31.976 30.300 -0.175 0.000 1.183 189 R HN 0.601 nan 8.270 nan 0.000 0.456 190 F N -0.118 119.819 119.950 -0.022 0.000 2.380 190 F HA 0.483 5.011 4.527 0.001 0.000 0.321 190 F C 0.504 176.295 175.800 -0.014 0.000 1.103 190 F CA -1.347 56.643 58.000 -0.016 0.000 1.067 190 F CB 0.403 39.392 39.000 -0.019 0.000 1.265 190 F HN 0.552 nan 8.300 nan 0.000 0.517 191 N N 0.726 119.589 118.700 0.271 0.000 2.479 191 N HA 0.430 5.170 4.740 0.001 0.000 0.285 191 N C -1.244 174.428 175.510 0.270 0.000 1.075 191 N CA -1.034 52.111 53.050 0.159 0.000 0.967 191 N CB 1.101 39.644 38.487 0.093 0.000 1.137 191 N HN 0.836 nan 8.380 nan 0.000 0.472 192 R N 1.343 121.948 120.500 0.175 0.000 2.346 192 R HA 0.518 4.859 4.340 0.001 0.000 0.311 192 R C -2.413 173.940 176.300 0.089 0.000 0.983 192 R CA -1.790 54.416 56.100 0.177 0.000 0.880 192 R CB 0.474 30.869 30.300 0.159 0.000 1.100 192 R HN 0.464 nan 8.270 nan 0.000 0.453 193 P HA 0.078 nan 4.420 nan 0.000 0.271 193 P C -0.641 176.682 177.300 0.039 0.000 1.220 193 P CA -0.277 62.849 63.100 0.044 0.000 0.768 193 P CB 1.135 32.855 31.700 0.032 0.000 0.848 194 A N 3.463 126.302 122.820 0.031 0.000 2.304 194 A HA 0.338 4.659 4.320 0.001 0.000 0.271 194 A C 0.125 177.726 177.584 0.030 0.000 1.091 194 A CA -0.647 51.407 52.037 0.028 0.000 0.812 194 A CB 0.357 19.368 19.000 0.018 0.000 1.056 194 A HN 0.412 nan 8.150 nan 0.000 0.489 195 V N 2.020 121.955 119.914 0.034 0.000 2.508 195 V HA 0.119 4.239 4.120 0.001 0.000 0.281 195 V C 0.286 176.393 176.094 0.021 0.000 1.041 195 V CA 0.227 62.547 62.300 0.034 0.000 1.016 195 V CB 0.436 32.287 31.823 0.045 0.000 0.984 195 V HN 0.928 nan 8.190 nan 0.000 0.478 196 E N 3.503 123.714 120.200 0.018 0.000 2.174 196 E HA 0.324 4.674 4.350 0.001 0.000 0.282 196 E C -0.304 176.301 176.600 0.009 0.000 0.992 196 E CA -0.346 56.061 56.400 0.012 0.000 0.803 196 E CB 1.330 31.037 29.700 0.013 0.000 1.090 196 E HN 0.643 nan 8.360 nan 0.000 0.396 197 Q N 2.278 122.081 119.800 0.005 0.000 2.332 197 Q HA 0.073 4.413 4.340 0.001 0.000 0.263 197 Q C -0.921 175.081 176.000 0.002 0.000 0.979 197 Q CA 0.386 56.190 55.803 0.002 0.000 0.885 197 Q CB 0.641 29.377 28.738 -0.002 0.000 1.218 197 Q HN 0.394 nan 8.270 nan 0.000 0.405 198 D N 3.082 123.483 120.400 0.002 0.000 2.445 198 D HA 0.250 4.891 4.640 0.001 0.000 0.236 198 D C 0.182 176.483 176.300 0.002 0.000 1.315 198 D CA 0.782 54.784 54.000 0.003 0.000 0.924 198 D CB 0.105 40.909 40.800 0.006 0.000 1.447 198 D HN 0.798 nan 8.370 nan 0.000 0.532 199 G N 3.706 112.506 108.800 0.000 0.000 2.531 199 G HA2 -0.339 3.621 3.960 0.001 0.000 0.274 199 G HA3 -0.339 3.621 3.960 0.001 0.000 0.274 199 G C 0.647 175.545 174.900 -0.002 0.000 1.159 199 G CA 0.543 45.642 45.100 -0.001 0.000 0.969 199 G HN 0.474 nan 8.290 nan 0.000 0.554 200 E N 1.603 121.802 120.200 -0.003 0.000 2.474 200 E HA 0.583 4.934 4.350 0.001 0.000 0.195 200 E C 1.263 177.860 176.600 -0.004 0.000 1.039 200 E CA 1.196 57.593 56.400 -0.005 0.000 0.881 200 E CB -0.276 29.420 29.700 -0.006 0.000 0.970 200 E HN 1.094 nan 8.360 nan 0.000 0.486 201 A N 0.457 123.277 122.820 -0.001 0.000 2.316 201 A HA 0.570 4.890 4.320 0.001 0.000 0.284 201 A C -0.586 177.000 177.584 0.003 0.000 1.115 201 A CA -0.490 51.549 52.037 0.002 0.000 0.812 201 A CB 0.397 19.401 19.000 0.007 0.000 1.064 201 A HN 0.273 nan 8.150 nan 0.000 0.489 202 L N 2.038 123.264 121.223 0.004 0.000 2.307 202 L HA 0.547 4.887 4.340 0.001 0.000 0.284 202 L C -0.876 176.003 176.870 0.015 0.000 1.023 202 L CA -0.776 54.068 54.840 0.007 0.000 0.810 202 L CB 1.743 43.803 42.059 0.002 0.000 1.231 202 L HN 0.385 nan 8.230 nan 0.000 0.423 203 V N 2.417 122.342 119.914 0.018 0.000 2.407 203 V HA 0.805 4.926 4.120 0.001 0.000 0.291 203 V C 0.372 176.482 176.094 0.027 0.000 1.018 203 V CA -0.201 62.113 62.300 0.022 0.000 0.842 203 V CB 1.156 32.990 31.823 0.019 0.000 0.996 203 V HN 0.974 nan 8.190 nan 0.000 0.426 204 G N 3.367 112.186 108.800 0.031 0.000 3.107 204 G HA2 0.844 4.805 3.960 0.001 0.000 0.233 204 G HA3 0.844 4.805 3.960 0.001 0.000 0.233 204 G C -0.791 174.129 174.900 0.032 0.000 1.168 204 G CA 0.058 45.179 45.100 0.034 0.000 0.801 204 G HN 1.111 nan 8.290 nan 0.000 0.605 205 V N -2.482 117.450 119.914 0.030 0.000 3.130 205 V HA 0.754 4.875 4.120 0.001 0.000 0.310 205 V C -0.233 175.878 176.094 0.029 0.000 1.158 205 V CA -1.117 61.199 62.300 0.027 0.000 1.029 205 V CB 1.474 33.307 31.823 0.017 0.000 1.057 205 V HN 0.638 nan 8.190 nan 0.000 0.436 206 V N 3.132 123.067 119.914 0.034 0.000 2.425 206 V HA 0.146 4.267 4.120 0.001 0.000 0.276 206 V C 1.724 177.830 176.094 0.020 0.000 1.017 206 V CA 1.013 63.335 62.300 0.037 0.000 1.062 206 V CB 0.254 32.100 31.823 0.039 0.000 0.997 206 V HN 1.223 nan 8.190 nan 0.000 0.476 207 S N 3.623 119.336 115.700 0.022 0.000 2.446 207 S HA 0.404 4.874 4.470 0.001 0.000 0.225 207 S C 0.688 175.291 174.600 0.006 0.000 1.016 207 S CA 0.399 58.596 58.200 -0.006 0.000 0.943 207 S CB 0.242 63.410 63.200 -0.053 0.000 0.786 207 S HN 1.291 nan 8.310 nan 0.000 0.508 208 A N 0.412 123.251 122.820 0.031 0.000 2.599 208 A HA 0.605 4.925 4.320 0.001 0.000 0.294 208 A C -1.426 176.049 177.584 -0.182 0.000 1.055 208 A CA -0.829 51.169 52.037 -0.065 0.000 0.683 208 A CB 0.624 19.596 19.000 -0.046 0.000 1.278 208 A HN 0.174 nan 8.150 nan 0.000 0.412 209 I N 1.954 122.331 120.570 -0.320 0.000 2.315 209 I HA 0.242 4.412 4.170 0.001 0.000 0.291 209 I C -0.203 175.409 176.117 -0.842 0.000 1.006 209 I CA -0.170 60.845 61.300 -0.475 0.000 1.265 209 I CB 1.137 38.924 38.000 -0.355 0.000 1.387 209 I HN 0.741 nan 8.210 nan 0.000 0.475 210 D N 6.787 126.691 120.400 -0.828 0.000 2.435 210 D HA 0.080 4.720 4.640 0.001 0.000 0.230 210 D C 0.124 176.157 176.300 -0.445 0.000 1.215 210 D CA -0.040 53.434 54.000 -0.875 0.000 0.947 210 D CB 0.135 40.351 40.800 -0.973 0.000 1.048 210 D HN 0.250 nan 8.370 nan 0.000 0.512 211 H N 3.456 122.370 119.070 -0.259 0.000 2.615 211 H HA 0.199 4.755 4.556 0.001 0.000 0.363 211 H C -1.365 173.685 175.328 -0.464 0.000 1.148 211 H CA -1.736 54.181 56.048 -0.218 0.000 1.401 211 H CB 0.733 30.411 29.762 -0.139 0.000 1.461 211 H HN 0.423 nan 8.280 nan 0.000 0.588 212 P HA 0.056 nan 4.420 nan 0.000 0.256 212 P C 0.374 177.522 177.300 -0.253 0.000 1.384 212 P CA 0.262 63.148 63.100 -0.357 0.000 0.879 212 P CB -0.015 31.432 31.700 -0.422 0.000 1.403 213 F N 0.324 120.312 119.950 0.063 0.000 2.473 213 F HA 0.315 4.842 4.527 0.001 0.000 0.294 213 F C 1.970 177.587 175.800 -0.305 0.000 1.103 213 F CA 0.710 58.666 58.000 -0.073 0.000 1.442 213 F CB -1.182 37.725 39.000 -0.155 0.000 1.097 213 F HN 0.094 nan 8.300 nan 0.000 0.547 214 G N 1.011 109.525 108.800 -0.478 0.000 2.160 214 G HA2 -0.282 3.678 3.960 0.001 0.000 0.244 214 G HA3 -0.282 3.678 3.960 0.001 0.000 0.244 214 G C -0.021 174.652 174.900 -0.378 0.000 1.022 214 G CA -0.123 44.399 45.100 -0.963 0.000 0.741 214 G HN 0.289 nan 8.290 nan 0.000 0.508 215 N N -0.759 117.852 118.700 -0.149 0.000 2.444 215 N HA 0.439 5.179 4.740 0.001 0.000 0.255 215 N C 0.174 175.649 175.510 -0.058 0.000 1.255 215 N CA -0.001 53.067 53.050 0.031 0.000 0.933 215 N CB 1.516 40.186 38.487 0.304 0.000 1.143 215 N HN 0.129 nan 8.380 nan 0.000 0.453 216 V N 1.582 121.548 119.914 0.086 0.000 2.378 216 V HA 0.280 4.400 4.120 0.001 0.000 0.288 216 V C -0.799 175.452 176.094 0.262 0.000 1.016 216 V CA -0.771 61.567 62.300 0.063 0.000 0.840 216 V CB 0.781 32.611 31.823 0.013 0.000 0.994 216 V HN 0.518 nan 8.190 nan 0.000 0.431 217 W N 3.167 124.438 121.300 -0.047 0.000 2.478 217 W HA 0.673 5.333 4.660 0.001 0.000 0.318 217 W C 0.648 177.121 176.519 -0.075 0.000 1.062 217 W CA -0.912 56.395 57.345 -0.062 0.000 1.210 217 W CB 1.764 31.196 29.460 -0.046 0.000 1.325 217 W HN 0.663 nan 8.180 nan 0.000 0.496 218 T N -0.523 114.097 114.554 0.110 0.000 2.948 218 T HA 0.239 4.589 4.350 0.001 0.000 0.285 218 T C 0.724 175.420 174.700 -0.006 0.000 1.019 218 T CA -0.738 61.391 62.100 0.049 0.000 1.013 218 T CB 1.295 70.188 68.868 0.041 0.000 1.117 218 T HN 0.379 nan 8.240 nan 0.000 0.533 219 N N 0.354 119.054 118.700 -0.000 0.000 2.362 219 N HA 0.073 4.814 4.740 0.001 0.000 0.204 219 N C -0.150 175.518 175.510 0.264 0.000 1.166 219 N CA -0.279 52.778 53.050 0.010 0.000 0.831 219 N CB -0.604 37.874 38.487 -0.015 0.000 1.008 219 N HN 0.705 nan 8.380 nan 0.000 0.472 220 I N 1.587 122.300 120.570 0.239 0.000 2.322 220 I HA 0.075 4.245 4.170 0.001 0.000 0.292 220 I C 0.368 176.593 176.117 0.180 0.000 1.060 220 I CA -0.595 60.808 61.300 0.171 0.000 1.309 220 I CB 0.048 38.085 38.000 0.061 0.000 1.415 220 I HN 0.113 nan 8.210 nan 0.000 0.492 221 H N 5.952 124.998 119.070 -0.039 0.000 2.508 221 H HA 0.236 4.792 4.556 0.001 0.000 0.358 221 H C 1.346 176.492 175.328 -0.303 0.000 1.212 221 H CA -0.455 55.358 56.048 -0.391 0.000 1.356 221 H CB 0.983 30.480 29.762 -0.442 0.000 1.525 221 H HN 0.533 nan 8.280 nan 0.000 0.578 222 R N 0.367 120.280 120.500 -0.978 0.000 2.117 222 R HA -0.172 4.168 4.340 0.001 0.000 0.243 222 R C 1.453 177.549 176.300 -0.340 0.000 1.143 222 R CA 1.962 57.693 56.100 -0.616 0.000 0.968 222 R CB -1.079 28.831 30.300 -0.650 0.000 0.863 222 R HN 0.703 nan 8.270 nan 0.000 0.444 223 T N -1.064 113.384 114.554 -0.177 0.000 2.867 223 T HA -0.101 4.249 4.350 0.001 0.000 0.268 223 T C 1.378 176.057 174.700 -0.034 0.000 1.057 223 T CA 1.233 63.320 62.100 -0.021 0.000 1.136 223 T CB -0.220 68.704 68.868 0.093 0.000 0.874 223 T HN 0.223 nan 8.240 nan 0.000 0.466 224 D N 1.853 122.242 120.400 -0.019 0.000 2.084 224 D HA -0.017 4.624 4.640 0.001 0.000 0.194 224 D C 2.260 178.526 176.300 -0.058 0.000 0.990 224 D CA 1.020 55.005 54.000 -0.025 0.000 0.826 224 D CB -0.339 40.462 40.800 0.003 0.000 0.971 224 D HN 0.367 nan 8.370 nan 0.000 0.453 225 L N 0.775 121.940 121.223 -0.097 0.000 2.081 225 L HA -0.157 4.184 4.340 0.001 0.000 0.212 225 L C 1.381 178.185 176.870 -0.111 0.000 1.080 225 L CA 1.115 55.886 54.840 -0.115 0.000 0.754 225 L CB -0.448 41.509 42.059 -0.171 0.000 0.893 225 L HN -0.052 nan 8.230 nan 0.000 0.433 226 E N 0.619 120.748 120.200 -0.119 0.000 2.594 226 E HA -0.001 4.349 4.350 0.001 0.000 0.300 226 E C -0.137 176.421 176.600 -0.070 0.000 1.568 226 E CA 0.015 56.353 56.400 -0.103 0.000 1.811 226 E CB 0.192 29.824 29.700 -0.114 0.000 1.458 226 E HN 0.059 nan 8.360 nan 0.000 0.470 227 K N -1.139 119.225 120.400 -0.060 0.000 3.148 227 K HA 0.109 4.429 4.320 0.001 0.000 0.107 227 K C -0.072 176.506 176.600 -0.037 0.000 0.961 227 K CA 0.107 56.367 56.287 -0.045 0.000 1.018 227 K CB -0.320 32.158 32.500 -0.038 0.000 0.730 227 K HN 0.125 nan 8.250 nan 0.000 0.340 228 A N -0.054 122.741 122.820 -0.042 0.000 2.238 228 A HA 0.493 4.813 4.320 0.001 0.000 0.210 228 A C 1.191 178.752 177.584 -0.039 0.000 1.179 228 A CA 0.961 52.976 52.037 -0.035 0.000 0.827 228 A CB -0.019 18.961 19.000 -0.034 0.000 0.856 228 A HN 0.642 nan 8.150 nan 0.000 0.488 229 G N -0.443 108.327 108.800 -0.049 0.000 2.171 229 G HA2 -0.192 3.768 3.960 0.001 0.000 0.238 229 G HA3 -0.192 3.768 3.960 0.001 0.000 0.238 229 G C -0.093 174.773 174.900 -0.057 0.000 1.039 229 G CA 0.220 45.290 45.100 -0.049 0.000 0.759 229 G HN 0.453 nan 8.290 nan 0.000 0.501 230 I N 1.298 121.822 120.570 -0.076 0.000 2.307 230 I HA 0.575 4.745 4.170 0.001 0.000 0.289 230 I C 1.034 177.072 176.117 -0.131 0.000 1.021 230 I CA -0.086 61.163 61.300 -0.086 0.000 1.224 230 I CB 1.307 39.256 38.000 -0.085 0.000 1.376 230 I HN 0.198 nan 8.210 nan 0.000 0.470 231 G N 4.475 113.205 108.800 -0.116 0.000 2.735 231 G HA2 0.475 4.436 3.960 0.001 0.000 0.301 231 G HA3 0.475 4.436 3.960 0.001 0.000 0.301 231 G C -1.117 173.713 174.900 -0.117 0.000 1.279 231 G CA -0.558 44.440 45.100 -0.171 0.000 1.019 231 G HN 0.279 nan 8.290 nan 0.000 0.497 232 Y N 0.059 120.333 120.300 -0.044 0.000 2.904 232 Y HA 0.260 4.810 4.550 0.001 0.000 0.336 232 Y C 1.753 177.638 175.900 -0.025 0.000 1.263 232 Y CA 1.704 59.783 58.100 -0.035 0.000 1.547 232 Y CB 0.621 39.058 38.460 -0.038 0.000 1.272 232 Y HN 1.129 nan 8.280 nan 0.000 0.596 233 G N 0.751 109.646 108.800 0.158 0.000 2.258 233 G HA2 -0.209 3.751 3.960 0.001 0.000 0.233 233 G HA3 -0.209 3.751 3.960 0.001 0.000 0.233 233 G C 0.370 175.300 174.900 0.050 0.000 1.006 233 G CA -0.224 44.925 45.100 0.080 0.000 0.620 233 G HN 1.123 nan 8.290 nan 0.000 0.511 234 A N 0.725 123.568 122.820 0.038 0.000 2.520 234 A HA 0.611 4.932 4.320 0.001 0.000 0.245 234 A C 0.757 178.356 177.584 0.024 0.000 1.072 234 A CA 0.384 52.431 52.037 0.017 0.000 0.761 234 A CB 0.079 19.076 19.000 -0.005 0.000 1.004 234 A HN 0.539 nan 8.150 nan 0.000 0.499 235 R N 1.702 122.215 120.500 0.022 0.000 2.296 235 R HA 0.434 4.774 4.340 0.001 0.000 0.323 235 R C -0.693 175.622 176.300 0.025 0.000 1.067 235 R CA 0.234 56.350 56.100 0.027 0.000 0.946 235 R CB 0.253 30.567 30.300 0.024 0.000 0.991 235 R HN 0.669 nan 8.270 nan 0.000 0.448 236 L N 2.489 123.732 121.223 0.033 0.000 2.333 236 L HA 0.589 4.929 4.340 0.001 0.000 0.269 236 L C 0.053 176.952 176.870 0.048 0.000 1.010 236 L CA -1.044 53.816 54.840 0.032 0.000 0.818 236 L CB 1.974 44.050 42.059 0.027 0.000 1.306 236 L HN 0.465 nan 8.230 nan 0.000 0.430 237 R N 2.355 122.882 120.500 0.045 0.000 2.360 237 R HA 0.514 4.854 4.340 0.001 0.000 0.318 237 R C -1.837 174.506 176.300 0.072 0.000 0.950 237 R CA -0.714 55.423 56.100 0.061 0.000 0.837 237 R CB 1.513 31.837 30.300 0.040 0.000 1.165 237 R HN 0.411 nan 8.270 nan 0.000 0.458 238 L N 4.407 125.702 121.223 0.119 0.000 2.318 238 L HA 0.415 4.755 4.340 0.001 0.000 0.277 238 L C -1.099 175.888 176.870 0.196 0.000 1.008 238 L CA -0.009 54.907 54.840 0.127 0.000 0.846 238 L CB 1.796 43.921 42.059 0.110 0.000 1.220 238 L HN 0.568 nan 8.230 nan 0.000 0.423 239 T N 6.445 121.079 114.554 0.132 0.000 2.744 239 T HA 0.554 4.904 4.350 0.001 0.000 0.291 239 T C 0.014 174.800 174.700 0.143 0.000 0.957 239 T CA -0.209 61.965 62.100 0.123 0.000 1.002 239 T CB 0.502 69.403 68.868 0.056 0.000 0.919 239 T HN 0.408 nan 8.240 nan 0.000 0.468 240 L N 2.846 124.191 121.223 0.204 0.000 2.325 240 L HA 0.435 4.775 4.340 0.001 0.000 0.278 240 L C 0.683 177.624 176.870 0.119 0.000 1.023 240 L CA -0.706 54.241 54.840 0.178 0.000 0.811 240 L CB 1.075 43.288 42.059 0.258 0.000 1.249 240 L HN 0.622 nan 8.230 nan 0.000 0.431 241 D N 2.012 122.466 120.400 0.089 0.000 2.945 241 D HA -0.189 4.451 4.640 0.001 0.000 0.225 241 D C 1.171 177.497 176.300 0.044 0.000 1.158 241 D CA 1.397 55.436 54.000 0.066 0.000 0.805 241 D CB -0.695 40.152 40.800 0.078 0.000 1.098 241 D HN 1.043 nan 8.370 nan 0.000 0.426 242 G N -1.625 107.198 108.800 0.039 0.000 2.382 242 G HA2 -0.384 3.576 3.960 0.001 0.000 0.259 242 G HA3 -0.384 3.576 3.960 0.001 0.000 0.259 242 G C 1.054 175.959 174.900 0.007 0.000 1.009 242 G CA 1.550 46.664 45.100 0.023 0.000 0.625 242 G HN 1.489 nan 8.290 nan 0.000 0.541 243 V N -2.557 117.357 119.914 0.000 0.000 3.398 243 V HA 0.652 4.772 4.120 0.001 0.000 0.298 243 V C 0.645 176.692 176.094 -0.078 0.000 1.496 243 V CA 0.341 62.624 62.300 -0.030 0.000 1.044 243 V CB 0.385 32.195 31.823 -0.022 0.000 0.880 243 V HN 0.305 nan 8.190 nan 0.000 0.443 244 L N 4.041 125.211 121.223 -0.089 0.000 2.426 244 L HA 0.499 4.840 4.340 0.001 0.000 0.255 244 L C -2.486 174.200 176.870 -0.306 0.000 1.080 244 L CA -1.427 53.255 54.840 -0.264 0.000 0.960 244 L CB 1.580 43.516 42.059 -0.205 0.000 1.326 244 L HN 0.059 nan 8.230 nan 0.000 0.441 245 P HA 0.091 nan 4.420 nan 0.000 0.252 245 P C -0.370 176.827 177.300 -0.172 0.000 1.727 245 P CA -0.149 62.869 63.100 -0.136 0.000 1.134 245 P CB -0.175 31.475 31.700 -0.083 0.000 1.876 246 F N 1.604 121.559 119.950 0.008 0.000 2.506 246 F HA 0.182 4.710 4.527 0.001 0.000 0.351 246 F C 1.363 177.174 175.800 0.019 0.000 1.136 246 F CA 0.524 58.534 58.000 0.016 0.000 1.298 246 F CB 0.643 39.660 39.000 0.029 0.000 1.145 246 F HN 0.226 nan 8.300 nan 0.000 0.593 247 E N 1.631 121.956 120.200 0.208 0.000 2.260 247 E HA 0.731 5.081 4.350 0.001 0.000 0.266 247 E C -1.197 175.474 176.600 0.119 0.000 0.887 247 E CA -0.851 55.623 56.400 0.124 0.000 0.777 247 E CB 2.063 31.804 29.700 0.069 0.000 1.205 247 E HN 0.668 nan 8.360 nan 0.000 0.414 248 A N 3.418 126.299 122.820 0.100 0.000 2.610 248 A HA 0.705 5.025 4.320 0.001 0.000 0.291 248 A C -2.859 174.766 177.584 0.069 0.000 1.086 248 A CA -1.368 50.721 52.037 0.086 0.000 0.677 248 A CB 1.471 20.530 19.000 0.099 0.000 1.278 248 A HN 0.357 nan 8.150 nan 0.000 0.414 249 P HA 0.372 nan 4.420 nan 0.000 0.274 249 P C -0.552 176.794 177.300 0.078 0.000 1.231 249 P CA -0.277 62.859 63.100 0.060 0.000 0.790 249 P CB 0.684 32.415 31.700 0.053 0.000 0.951 250 L N 2.964 124.237 121.223 0.083 0.000 2.418 250 L HA 0.293 4.634 4.340 0.001 0.000 0.274 250 L C 0.235 177.247 176.870 0.237 0.000 1.135 250 L CA 0.881 55.795 54.840 0.124 0.000 0.870 250 L CB -0.341 41.750 42.059 0.053 0.000 1.154 250 L HN 0.547 nan 8.230 nan 0.000 0.462 251 T N 1.975 116.665 114.554 0.226 0.000 2.916 251 T HA 0.565 4.916 4.350 0.001 0.000 0.292 251 T C -2.160 172.554 174.700 0.024 0.000 1.055 251 T CA -1.802 60.359 62.100 0.103 0.000 1.009 251 T CB 1.645 70.514 68.868 0.002 0.000 1.118 251 T HN 0.317 nan 8.240 nan 0.000 0.497 252 P HA 0.069 nan 4.420 nan 0.000 0.216 252 P C 0.575 177.720 177.300 -0.258 0.000 1.150 252 P CA 1.075 63.896 63.100 -0.466 0.000 0.837 252 P CB 0.184 31.529 31.700 -0.591 0.000 0.786 253 T N -4.102 110.268 114.554 -0.307 0.000 2.754 253 T HA 0.356 4.707 4.350 0.001 0.000 0.296 253 T C 0.119 174.525 174.700 -0.491 0.000 1.205 253 T CA -0.635 61.152 62.100 -0.522 0.000 1.009 253 T CB 0.044 68.704 68.868 -0.348 0.000 1.368 253 T HN -0.337 nan 8.240 nan 0.000 0.509 254 F N 1.193 120.968 119.950 -0.292 0.000 2.102 254 F HA 0.128 4.656 4.527 0.001 0.000 0.298 254 F C 2.736 178.457 175.800 -0.132 0.000 1.105 254 F CA 1.289 59.140 58.000 -0.248 0.000 1.239 254 F CB -0.924 37.915 39.000 -0.268 0.000 0.991 254 F HN 0.620 nan 8.300 nan 0.000 0.474 255 A N -0.285 122.579 122.820 0.074 0.000 2.172 255 A HA -0.113 4.207 4.320 0.001 0.000 0.216 255 A C 1.676 179.262 177.584 0.003 0.000 1.154 255 A CA 1.379 53.437 52.037 0.034 0.000 0.701 255 A CB -0.734 18.277 19.000 0.018 0.000 0.789 255 A HN 0.259 nan 8.150 nan 0.000 0.465 256 D N 0.423 120.807 120.400 -0.025 0.000 2.263 256 D HA -0.036 4.604 4.640 0.001 0.000 0.208 256 D C 1.966 178.267 176.300 0.001 0.000 0.971 256 D CA 1.179 55.162 54.000 -0.028 0.000 0.867 256 D CB -0.232 40.534 40.800 -0.058 0.000 0.929 256 D HN 0.473 nan 8.370 nan 0.000 0.492 257 A N 0.013 122.845 122.820 0.020 0.000 2.121 257 A HA 0.309 4.629 4.320 0.001 0.000 0.218 257 A C 1.664 179.269 177.584 0.034 0.000 1.154 257 A CA 1.652 53.713 52.037 0.039 0.000 0.679 257 A CB -0.243 18.793 19.000 0.061 0.000 0.795 257 A HN 0.344 nan 8.150 nan 0.000 0.458 258 G N -0.711 108.105 108.800 0.025 0.000 2.848 258 G HA2 -0.216 3.745 3.960 0.001 0.000 0.246 258 G HA3 -0.216 3.745 3.960 0.001 0.000 0.246 258 G C -0.177 174.737 174.900 0.023 0.000 1.374 258 G CA -0.056 45.057 45.100 0.021 0.000 0.982 258 G HN 0.546 nan 8.290 nan 0.000 0.563 259 E N 0.872 121.087 120.200 0.026 0.000 2.415 259 E HA 0.358 4.709 4.350 0.001 0.000 0.262 259 E C 0.691 177.308 176.600 0.028 0.000 1.038 259 E CA -0.065 56.350 56.400 0.025 0.000 0.921 259 E CB 0.741 30.458 29.700 0.028 0.000 0.950 259 E HN 0.421 nan 8.360 nan 0.000 0.438 260 I N 2.056 122.639 120.570 0.022 0.000 2.826 260 I HA -0.142 4.028 4.170 0.001 0.000 0.295 260 I C 1.491 177.627 176.117 0.033 0.000 1.213 260 I CA 1.321 62.633 61.300 0.020 0.000 1.436 260 I CB -0.032 37.976 38.000 0.013 0.000 1.348 260 I HN 0.956 nan 8.210 nan 0.000 0.570 261 G N 4.220 113.042 108.800 0.038 0.000 2.232 261 G HA2 -0.235 3.725 3.960 0.001 0.000 0.226 261 G HA3 -0.235 3.725 3.960 0.001 0.000 0.226 261 G C 0.229 175.174 174.900 0.075 0.000 0.996 261 G CA -0.483 44.652 45.100 0.058 0.000 0.626 261 G HN 0.563 nan 8.290 nan 0.000 0.509 262 N N 1.098 119.838 118.700 0.067 0.000 2.508 262 N HA 0.421 5.161 4.740 0.001 0.000 0.264 262 N C 0.767 176.331 175.510 0.090 0.000 1.216 262 N CA -0.315 52.782 53.050 0.078 0.000 0.943 262 N CB 0.509 39.035 38.487 0.064 0.000 1.113 262 N HN 0.203 nan 8.380 nan 0.000 0.447 263 I N 1.244 121.878 120.570 0.107 0.000 2.556 263 I HA 0.134 4.305 4.170 0.001 0.000 0.284 263 I C 0.522 176.703 176.117 0.106 0.000 1.114 263 I CA -0.224 61.140 61.300 0.107 0.000 1.418 263 I CB -0.249 37.839 38.000 0.147 0.000 1.394 263 I HN 0.414 nan 8.210 nan 0.000 0.552 264 A N 8.154 131.049 122.820 0.124 0.000 2.343 264 A HA 0.765 5.085 4.320 0.001 0.000 0.316 264 A C -0.525 177.200 177.584 0.234 0.000 1.104 264 A CA -0.563 51.565 52.037 0.151 0.000 0.768 264 A CB 1.016 20.090 19.000 0.122 0.000 1.213 264 A HN 0.620 nan 8.150 nan 0.000 0.456 265 I N 3.308 123.996 120.570 0.197 0.000 2.339 265 I HA 0.544 4.714 4.170 0.001 0.000 0.290 265 I C -0.468 175.778 176.117 0.216 0.000 0.994 265 I CA -0.479 60.920 61.300 0.166 0.000 1.191 265 I CB 0.930 38.974 38.000 0.074 0.000 1.343 265 I HN 0.829 nan 8.210 nan 0.000 0.458 266 Y N 4.227 124.516 120.300 -0.018 0.000 2.744 266 Y HA 0.724 5.274 4.550 0.001 0.000 0.330 266 Y C -1.746 174.124 175.900 -0.049 0.000 1.263 266 Y CA -1.492 56.594 58.100 -0.023 0.000 1.065 266 Y CB 1.143 39.517 38.460 -0.143 0.000 1.306 266 Y HN 0.195 nan 8.280 nan 0.000 0.459 267 L N 3.616 124.846 121.223 0.011 0.000 2.272 267 L HA 0.366 4.707 4.340 0.001 0.000 0.289 267 L C -0.463 176.379 176.870 -0.046 0.000 1.032 267 L CA -0.784 53.964 54.840 -0.154 0.000 0.810 267 L CB 1.007 42.980 42.059 -0.144 0.000 1.205 267 L HN 0.800 nan 8.230 nan 0.000 0.422 268 N N 0.786 119.348 118.700 -0.231 0.000 2.294 268 N HA -0.012 4.728 4.740 0.001 0.000 0.248 268 N C 0.959 176.424 175.510 -0.075 0.000 1.300 268 N CA -0.085 52.910 53.050 -0.091 0.000 0.925 268 N CB 0.403 38.595 38.487 -0.492 0.000 1.188 268 N HN 0.521 nan 8.380 nan 0.000 0.512 269 S N -1.416 114.289 115.700 0.009 0.000 2.507 269 S HA -0.031 4.439 4.470 0.001 0.000 0.235 269 S C 1.011 175.634 174.600 0.039 0.000 0.988 269 S CA 0.135 58.372 58.200 0.062 0.000 0.944 269 S CB -0.238 63.055 63.200 0.155 0.000 0.762 269 S HN 0.502 nan 8.310 nan 0.000 0.526 270 R N 0.767 121.224 120.500 -0.071 0.000 2.317 270 R HA 0.338 4.678 4.340 0.001 0.000 0.208 270 R C 1.623 177.930 176.300 0.012 0.000 0.914 270 R CA 0.432 56.545 56.100 0.022 0.000 1.060 270 R CB -1.064 29.243 30.300 0.010 0.000 1.015 270 R HN 0.628 nan 8.270 nan 0.000 0.498 271 G N 0.219 108.930 108.800 -0.148 0.000 2.144 271 G HA2 -0.272 3.689 3.960 0.001 0.000 0.218 271 G HA3 -0.272 3.689 3.960 0.001 0.000 0.218 271 G C -0.473 174.037 174.900 -0.650 0.000 0.988 271 G CA -0.284 44.580 45.100 -0.393 0.000 0.659 271 G HN 0.295 nan 8.290 nan 0.000 0.522 272 Y N -0.994 119.099 120.300 -0.344 0.000 2.446 272 Y HA 0.664 5.214 4.550 0.001 0.000 0.338 272 Y C 0.585 176.262 175.900 -0.372 0.000 1.055 272 Y CA -1.206 56.707 58.100 -0.312 0.000 1.101 272 Y CB 1.545 39.854 38.460 -0.251 0.000 1.221 272 Y HN 0.206 nan 8.280 nan 0.000 0.460 273 L N 2.374 123.519 121.223 -0.129 0.000 2.499 273 L HA 0.268 4.608 4.340 0.001 0.000 0.273 273 L C -0.400 176.322 176.870 -0.247 0.000 1.195 273 L CA 0.999 55.717 54.840 -0.204 0.000 0.882 273 L CB -0.109 41.879 42.059 -0.118 0.000 1.133 273 L HN 0.616 nan 8.230 nan 0.000 0.483 274 S N 5.241 120.662 115.700 -0.464 0.000 2.588 274 S HA 0.697 5.168 4.470 0.001 0.000 0.275 274 S C -1.076 173.273 174.600 -0.418 0.000 1.130 274 S CA -0.596 57.303 58.200 -0.502 0.000 0.855 274 S CB 1.764 64.427 63.200 -0.896 0.000 1.116 274 S HN 0.707 nan 8.310 nan 0.000 0.472 275 I N 0.983 121.511 120.570 -0.069 0.000 2.686 275 I HA 0.851 5.021 4.170 0.001 0.000 0.295 275 I C -1.152 175.106 176.117 0.235 0.000 1.114 275 I CA -0.465 60.880 61.300 0.076 0.000 1.038 275 I CB 1.632 39.555 38.000 -0.129 0.000 1.238 275 I HN 0.871 nan 8.210 nan 0.000 0.420 276 A N 6.597 129.583 122.820 0.276 0.000 2.581 276 A HA 0.731 5.051 4.320 0.001 0.000 0.290 276 A C -1.457 176.205 177.584 0.129 0.000 1.119 276 A CA -0.814 51.369 52.037 0.244 0.000 0.670 276 A CB 1.787 21.066 19.000 0.466 0.000 1.280 276 A HN 0.679 nan 8.150 nan 0.000 0.425 277 R N 0.487 121.032 120.500 0.074 0.000 2.598 277 R HA 0.341 4.681 4.340 0.001 0.000 0.279 277 R C -0.768 175.547 176.300 0.025 0.000 0.984 277 R CA -0.920 55.218 56.100 0.063 0.000 0.999 277 R CB 1.185 31.521 30.300 0.060 0.000 1.114 277 R HN 0.743 nan 8.270 nan 0.000 0.493 278 N N 1.236 119.962 118.700 0.044 0.000 2.406 278 N HA 0.033 4.774 4.740 0.001 0.000 0.265 278 N C -0.092 175.392 175.510 -0.044 0.000 1.203 278 N CA 0.746 53.808 53.050 0.019 0.000 0.945 278 N CB 0.424 38.939 38.487 0.047 0.000 1.165 278 N HN 0.743 nan 8.380 nan 0.000 0.485 279 A N 1.854 124.589 122.820 -0.141 0.000 2.745 279 A HA 0.061 4.382 4.320 0.001 0.000 0.296 279 A C 0.195 177.741 177.584 -0.063 0.000 1.500 279 A CA 1.238 53.197 52.037 -0.130 0.000 0.766 279 A CB -1.969 16.983 19.000 -0.079 0.000 1.030 279 A HN 1.206 nan 8.150 nan 0.000 0.489 280 A N -1.049 121.736 122.820 -0.059 0.000 2.609 280 A HA 0.845 5.165 4.320 0.001 0.000 0.291 280 A C 0.026 177.597 177.584 -0.020 0.000 1.096 280 A CA 0.465 52.495 52.037 -0.012 0.000 0.684 280 A CB 0.622 19.634 19.000 0.020 0.000 1.282 280 A HN 1.670 nan 8.150 nan 0.000 0.412 281 S N -0.037 115.662 115.700 -0.001 0.000 2.489 281 S HA 0.371 4.842 4.470 0.001 0.000 0.277 281 S C 0.812 175.391 174.600 -0.035 0.000 1.230 281 S CA -0.480 57.686 58.200 -0.056 0.000 1.053 281 S CB 0.392 63.581 63.200 -0.018 0.000 0.955 281 S HN 1.081 nan 8.310 nan 0.000 0.488 282 L N 6.548 127.738 121.223 -0.055 0.000 2.084 282 L HA 0.324 4.665 4.340 0.001 0.000 0.202 282 L C 2.328 179.228 176.870 0.049 0.000 1.074 282 L CA 2.293 57.161 54.840 0.046 0.000 0.757 282 L CB -1.272 40.789 42.059 0.003 0.000 0.918 282 L HN 0.785 nan 8.230 nan 0.000 0.444 283 A N -1.604 121.134 122.820 -0.136 0.000 1.929 283 A HA -0.143 4.177 4.320 0.001 0.000 0.216 283 A C 2.048 179.615 177.584 -0.027 0.000 1.176 283 A CA 1.321 53.303 52.037 -0.093 0.000 0.628 283 A CB -0.798 18.069 19.000 -0.221 0.000 0.816 283 A HN 0.520 nan 8.150 nan 0.000 0.444 284 Y N 0.242 120.492 120.300 -0.084 0.000 2.153 284 Y HA -0.017 4.534 4.550 0.001 0.000 0.289 284 Y C -0.131 175.604 175.900 -0.276 0.000 1.127 284 Y CA 0.922 58.904 58.100 -0.196 0.000 1.131 284 Y CB -2.042 36.324 38.460 -0.157 0.000 0.995 284 Y HN 0.271 nan 8.280 nan 0.000 0.505 285 P HA -0.163 nan 4.420 nan 0.000 0.218 285 P C 0.609 177.680 177.300 -0.382 0.000 1.148 285 P CA 1.810 64.660 63.100 -0.417 0.000 0.822 285 P CB -0.228 30.953 31.700 -0.866 0.000 0.784 286 Y N -2.861 117.561 120.300 0.205 0.000 2.485 286 Y HA 0.197 4.748 4.550 0.000 0.000 0.260 286 Y C 0.761 176.838 175.900 0.295 0.000 1.173 286 Y CA -0.641 57.595 58.100 0.225 0.000 1.252 286 Y CB -1.343 37.217 38.460 0.168 0.000 1.123 286 Y HN 0.134 nan 8.280 nan 0.000 0.524 287 H N -0.167 118.990 119.070 0.146 0.000 2.713 287 H HA -0.166 4.391 4.556 0.001 0.000 0.311 287 H C -0.112 175.300 175.328 0.141 0.000 1.175 287 H CA 0.352 56.481 56.048 0.134 0.000 1.143 287 H CB -1.591 28.230 29.762 0.098 0.000 1.434 287 H HN 0.290 nan 8.280 nan 0.000 0.418 288 L N 0.753 122.101 121.223 0.208 0.000 2.461 288 L HA 0.216 4.557 4.340 0.001 0.000 0.272 288 L C 0.819 177.754 176.870 0.108 0.000 1.197 288 L CA 0.670 55.604 54.840 0.156 0.000 0.836 288 L CB 0.492 42.636 42.059 0.142 0.000 1.105 288 L HN 0.040 nan 8.230 nan 0.000 0.477 289 K N 1.609 122.063 120.400 0.089 0.000 2.527 289 K HA 0.224 4.544 4.320 0.001 0.000 0.260 289 K C -0.992 175.634 176.600 0.043 0.000 0.937 289 K CA -0.877 55.452 56.287 0.069 0.000 0.826 289 K CB 2.147 34.696 32.500 0.081 0.000 1.359 289 K HN 0.571 nan 8.250 nan 0.000 0.434 290 E N 0.159 120.373 120.200 0.022 0.000 2.608 290 E HA 0.020 4.370 4.350 0.001 0.000 0.259 290 E C 0.668 177.278 176.600 0.017 0.000 0.951 290 E CA 1.748 58.153 56.400 0.008 0.000 0.945 290 E CB 0.027 29.723 29.700 -0.008 0.000 0.916 290 E HN 0.762 nan 8.360 nan 0.000 0.477 291 G N 3.621 112.429 108.800 0.014 0.000 2.238 291 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 291 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 291 G C 0.344 175.260 174.900 0.027 0.000 0.996 291 G CA 0.105 45.214 45.100 0.015 0.000 0.632 291 G HN 0.536 nan 8.290 nan 0.000 0.503 292 M N 2.395 122.018 119.600 0.038 0.000 2.250 292 M HA 0.395 4.876 4.480 0.001 0.000 0.325 292 M C 1.442 177.770 176.300 0.045 0.000 1.084 292 M CA 0.558 55.887 55.300 0.048 0.000 1.161 292 M CB 0.698 33.337 32.600 0.065 0.000 1.481 292 M HN 0.573 nan 8.290 nan 0.000 0.449 293 S N 1.431 117.158 115.700 0.046 0.000 2.579 293 S HA 0.628 5.099 4.470 0.001 0.000 0.275 293 S C -0.365 174.268 174.600 0.055 0.000 1.345 293 S CA -0.844 57.382 58.200 0.044 0.000 1.031 293 S CB 0.956 64.179 63.200 0.038 0.000 0.892 293 S HN 0.790 nan 8.310 nan 0.000 0.529 294 A N 2.068 124.918 122.820 0.049 0.000 2.442 294 A HA 0.662 4.983 4.320 0.001 0.000 0.284 294 A C -0.328 177.283 177.584 0.045 0.000 1.058 294 A CA -0.831 51.239 52.037 0.055 0.000 0.738 294 A CB 1.066 20.096 19.000 0.050 0.000 1.242 294 A HN 0.924 nan 8.150 nan 0.000 0.421 295 R N 2.347 122.876 120.500 0.048 0.000 2.494 295 R HA 0.752 5.092 4.340 0.001 0.000 0.305 295 R C -1.922 174.401 176.300 0.038 0.000 0.959 295 R CA -0.368 55.754 56.100 0.037 0.000 0.864 295 R CB 1.882 32.202 30.300 0.033 0.000 1.159 295 R HN 0.587 nan 8.270 nan 0.000 0.446 296 V N 4.204 124.133 119.914 0.025 0.000 2.769 296 V HA 0.583 4.704 4.120 0.001 0.000 0.312 296 V C -1.277 174.823 176.094 0.011 0.000 1.061 296 V CA -0.205 62.107 62.300 0.020 0.000 0.931 296 V CB 1.944 33.770 31.823 0.006 0.000 1.010 296 V HN 1.050 nan 8.190 nan 0.000 0.433 297 E N 4.544 124.751 120.200 0.012 0.000 2.416 297 E HA 0.702 5.052 4.350 0.001 0.000 0.280 297 E C -0.656 175.948 176.600 0.006 0.000 1.055 297 E CA -0.745 55.658 56.400 0.006 0.000 0.825 297 E CB 1.640 31.345 29.700 0.008 0.000 1.312 297 E HN 0.920 nan 8.360 nan 0.000 0.452 298 A N 0.000 122.821 122.820 0.002 0.000 2.254 298 A HA 0.000 4.320 4.320 0.001 0.000 0.244 298 A CA 0.000 52.039 52.037 0.003 0.000 0.836 298 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486