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 3ew3_1_C DATA FIRST_RESID 4 DATA SEQUENCE PGKPEIHKcR SPDKETFTcW WNPGXXXXLP TNYSLTYSKE GEKTTYEcPD DATA SEQUENCE YKTSGPNScF FSKQYTSIWK IYIITVNATN QMGSSSSDPL YVDVTYIVEP DATA SEQUENCE EPPRNLTLEV KXXXXXKTYL WVKWSPPTIX XXXXXXXTME YEIRLKPEEA DATA SEQUENCE EEWEIHFTGH QTQFKVFDLY PGQKYLVQTR CKPDHGYWSR WSQESSVE 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.305 177.300 0.009 0.000 1.155 4 P CA 0.000 63.104 63.100 0.006 0.000 0.800 4 P CB 0.000 31.708 31.700 0.014 0.000 0.726 5 G N -0.398 108.415 108.800 0.022 0.000 2.698 5 G HA2 0.592 4.557 3.960 0.008 0.000 0.293 5 G HA3 0.592 4.557 3.960 0.008 0.000 0.293 5 G C -1.770 173.168 174.900 0.063 0.000 1.437 5 G CA -0.568 44.558 45.100 0.044 0.000 0.852 5 G HN 0.650 nan 8.290 nan 0.000 0.499 6 K N 1.356 121.814 120.400 0.097 0.000 3.157 6 K HA 0.345 4.670 4.320 0.008 0.000 0.173 6 K C -2.742 173.925 176.600 0.112 0.000 1.127 6 K CA -1.041 55.299 56.287 0.089 0.000 0.849 6 K CB 1.555 34.099 32.500 0.073 0.000 1.038 6 K HN 0.271 nan 8.250 nan 0.000 0.603 7 P HA 0.087 nan 4.420 nan 0.000 0.276 7 P C -1.180 176.175 177.300 0.092 0.000 1.243 7 P CA -0.136 63.035 63.100 0.118 0.000 0.768 7 P CB 1.117 32.876 31.700 0.098 0.000 0.856 8 E N 3.435 123.702 120.200 0.112 0.000 2.145 8 E HA 0.353 4.708 4.350 0.008 0.000 0.262 8 E C -1.033 175.678 176.600 0.184 0.000 0.883 8 E CA -0.632 55.843 56.400 0.125 0.000 0.748 8 E CB 0.224 29.992 29.700 0.114 0.000 1.140 8 E HN 0.200 nan 8.360 nan 0.000 0.417 9 I N 5.560 126.235 120.570 0.175 0.000 2.494 9 I HA 0.070 4.245 4.170 0.008 0.000 0.289 9 I C 1.111 177.376 176.117 0.245 0.000 1.106 9 I CA 0.167 61.606 61.300 0.232 0.000 1.369 9 I CB 0.205 38.308 38.000 0.173 0.000 1.410 9 I HN 0.754 nan 8.210 nan 0.000 0.523 10 H N 7.875 127.053 119.070 0.181 0.000 2.393 10 H HA 0.038 4.598 4.556 0.008 0.000 0.300 10 H C 0.484 175.896 175.328 0.140 0.000 1.043 10 H CA 1.758 57.887 56.048 0.135 0.000 1.205 10 H CB 0.325 30.163 29.762 0.127 0.000 1.411 10 H HN 0.598 nan 8.280 nan 0.000 0.560 11 K N -1.085 119.420 120.400 0.175 0.000 2.509 11 K HA 0.531 4.856 4.320 0.008 0.000 0.266 11 K C -1.587 175.160 176.600 0.245 0.000 0.987 11 K CA -0.904 55.444 56.287 0.102 0.000 0.868 11 K CB 1.611 34.073 32.500 -0.064 0.000 1.421 11 K HN 0.214 nan 8.250 nan 0.000 0.444 12 c N 1.167 119.877 118.600 0.183 0.000 2.441 12 c HA 0.674 5.249 4.570 0.008 0.000 0.318 12 c C -0.872 173.354 174.090 0.227 0.000 1.222 12 c CA -0.579 55.877 56.329 0.212 0.000 1.474 12 c CB 1.083 43.743 42.510 0.250 0.000 2.125 12 c HN 0.696 nan 8.230 nan 0.000 0.479 13 R N 1.584 122.231 120.500 0.245 0.000 2.740 13 R HA 0.632 4.977 4.340 0.008 0.000 0.273 13 R C -1.134 175.320 176.300 0.257 0.000 0.998 13 R CA -0.457 55.798 56.100 0.257 0.000 0.900 13 R CB 1.947 32.418 30.300 0.286 0.000 1.223 13 R HN 0.651 nan 8.270 nan 0.000 0.466 14 S N 1.827 117.656 115.700 0.215 0.000 2.707 14 S HA 0.431 4.906 4.470 0.008 0.000 0.312 14 S C -2.013 172.669 174.600 0.137 0.000 1.116 14 S CA -1.643 56.666 58.200 0.183 0.000 1.078 14 S CB 1.272 64.536 63.200 0.106 0.000 0.997 14 S HN 0.234 nan 8.310 nan 0.000 0.477 15 P HA 0.072 nan 4.420 nan 0.000 0.226 15 P C 0.136 177.482 177.300 0.077 0.000 1.153 15 P CA 0.881 64.051 63.100 0.116 0.000 0.777 15 P CB 0.066 31.846 31.700 0.135 0.000 0.794 16 D N -3.364 117.077 120.400 0.069 0.000 2.640 16 D HA 0.019 4.664 4.640 0.008 0.000 0.282 16 D C 0.012 176.322 176.300 0.017 0.000 1.558 16 D CA -0.251 53.775 54.000 0.044 0.000 0.820 16 D CB -0.636 40.201 40.800 0.062 0.000 1.243 16 D HN -0.083 nan 8.370 nan 0.000 0.456 17 K N 0.428 120.828 120.400 0.001 0.000 2.960 17 K HA -0.274 4.051 4.320 0.008 0.000 0.259 17 K C 0.634 177.217 176.600 -0.029 0.000 1.025 17 K CA 1.417 57.678 56.287 -0.042 0.000 0.756 17 K CB -1.066 31.382 32.500 -0.088 0.000 1.221 17 K HN 0.457 nan 8.250 nan 0.000 0.483 18 E N -0.434 119.779 120.200 0.022 0.000 2.535 18 E HA 0.002 4.357 4.350 0.008 0.000 0.216 18 E C -0.245 176.393 176.600 0.063 0.000 0.845 18 E CA 0.716 57.138 56.400 0.037 0.000 1.306 18 E CB 0.991 30.720 29.700 0.048 0.000 1.291 18 E HN 0.397 nan 8.360 nan 0.000 0.635 19 T N -1.525 113.080 114.554 0.086 0.000 2.932 19 T HA 0.557 4.911 4.350 0.008 0.000 0.318 19 T C -0.900 173.892 174.700 0.153 0.000 1.265 19 T CA -0.980 61.151 62.100 0.051 0.000 1.036 19 T CB 1.229 70.051 68.868 -0.077 0.000 1.209 19 T HN 0.145 nan 8.240 nan 0.000 0.484 20 F N -0.697 119.143 119.950 -0.183 0.000 2.599 20 F HA 0.868 5.399 4.527 0.007 0.000 0.311 20 F C -0.991 174.743 175.800 -0.110 0.000 1.076 20 F CA -0.929 57.005 58.000 -0.109 0.000 0.937 20 F CB 1.962 40.889 39.000 -0.123 0.000 1.282 20 F HN 0.654 nan 8.300 nan 0.000 0.460 21 T N 1.845 116.216 114.554 -0.304 0.000 2.893 21 T HA 0.531 4.885 4.350 0.008 0.000 0.291 21 T C -1.353 172.949 174.700 -0.664 0.000 1.028 21 T CA -0.467 61.289 62.100 -0.572 0.000 0.995 21 T CB 1.504 70.013 68.868 -0.598 0.000 1.051 21 T HN 0.837 nan 8.240 nan 0.000 0.470 22 c N 2.937 121.164 118.600 -0.621 0.000 2.417 22 c HA 0.700 5.274 4.570 0.008 0.000 0.324 22 c C -0.758 173.111 174.090 -0.369 0.000 1.240 22 c CA -0.984 55.169 56.329 -0.293 0.000 1.632 22 c CB 0.557 43.085 42.510 0.031 0.000 2.241 22 c HN 0.736 nan 8.230 nan 0.000 0.499 23 W N 2.236 123.632 121.300 0.159 0.000 2.736 23 W HA 0.550 5.215 4.660 0.009 0.000 0.335 23 W C -0.683 175.949 176.519 0.189 0.000 1.059 23 W CA -0.620 56.733 57.345 0.015 0.000 1.226 23 W CB 1.536 30.989 29.460 -0.012 0.000 1.416 23 W HN 0.975 nan 8.180 nan 0.000 0.505 24 W N 1.346 122.780 121.300 0.225 0.000 3.021 24 W HA 0.589 5.253 4.660 0.007 0.000 0.337 24 W C -0.958 175.538 176.519 -0.038 0.000 1.171 24 W CA -0.945 56.446 57.345 0.076 0.000 1.060 24 W CB 0.673 30.121 29.460 -0.021 0.000 1.472 24 W HN 0.075 nan 8.180 nan 0.000 0.594 25 N N 1.912 120.727 118.700 0.191 0.000 2.399 25 N HA 0.342 5.087 4.740 0.008 0.000 0.280 25 N C -2.474 173.052 175.510 0.026 0.000 1.008 25 N CA -1.284 51.782 53.050 0.026 0.000 0.894 25 N CB 1.999 40.500 38.487 0.023 0.000 1.273 25 N HN 0.047 nan 8.380 nan 0.000 0.486 26 P HA 0.180 nan 4.420 nan 0.000 0.277 26 P C 0.260 177.650 177.300 0.150 0.000 1.269 26 P CA 0.056 63.182 63.100 0.044 0.000 0.840 26 P CB 0.464 32.250 31.700 0.143 0.000 1.156 33 P HA 0.149 nan 4.420 nan 0.000 0.268 33 P C -0.620 176.624 177.300 -0.094 0.000 1.282 33 P CA -0.183 62.888 63.100 -0.050 0.000 0.880 33 P CB 0.133 31.805 31.700 -0.046 0.000 0.971 34 T N 0.313 114.800 114.554 -0.112 0.000 2.727 34 T HA 0.244 4.599 4.350 0.008 0.000 0.298 34 T C 0.055 174.542 174.700 -0.355 0.000 0.942 34 T CA -0.846 61.098 62.100 -0.259 0.000 0.997 34 T CB 0.218 68.980 68.868 -0.177 0.000 0.917 34 T HN 0.264 nan 8.240 nan 0.000 0.487 35 N N 3.147 121.592 118.700 -0.424 0.000 2.558 35 N HA 0.292 5.037 4.740 0.008 0.000 0.242 35 N C -1.480 173.782 175.510 -0.413 0.000 0.979 35 N CA -0.753 52.103 53.050 -0.323 0.000 0.931 35 N CB 0.341 38.720 38.487 -0.180 0.000 1.122 35 N HN 0.608 nan 8.380 nan 0.000 0.508 36 Y N 1.406 121.683 120.300 -0.037 0.000 2.310 36 Y HA 0.467 5.022 4.550 0.008 0.000 0.326 36 Y C 0.466 176.257 175.900 -0.181 0.000 1.151 36 Y CA -0.571 57.465 58.100 -0.106 0.000 1.195 36 Y CB 1.493 39.935 38.460 -0.031 0.000 1.210 36 Y HN 0.475 nan 8.280 nan 0.000 0.483 37 S N 3.297 118.966 115.700 -0.051 0.000 2.536 37 S HA 0.671 5.146 4.470 0.008 0.000 0.271 37 S C -1.504 173.060 174.600 -0.059 0.000 1.134 37 S CA -0.942 57.251 58.200 -0.011 0.000 0.897 37 S CB 1.692 64.902 63.200 0.016 0.000 1.094 37 S HN 0.680 nan 8.310 nan 0.000 0.473 38 L N 2.127 123.372 121.223 0.036 0.000 2.334 38 L HA 0.901 5.246 4.340 0.008 0.000 0.273 38 L C -0.911 175.996 176.870 0.062 0.000 1.013 38 L CA -0.159 54.647 54.840 -0.056 0.000 0.816 38 L CB 2.162 44.132 42.059 -0.148 0.000 1.278 38 L HN 1.092 nan 8.230 nan 0.000 0.431 39 T N 0.301 114.916 114.554 0.102 0.000 3.172 39 T HA 0.467 4.822 4.350 0.008 0.000 0.320 39 T C -1.039 173.800 174.700 0.231 0.000 1.085 39 T CA -0.608 61.592 62.100 0.168 0.000 1.052 39 T CB 0.999 69.910 68.868 0.071 0.000 1.107 39 T HN 0.538 nan 8.240 nan 0.000 0.458 40 Y N 0.340 120.734 120.300 0.156 0.000 2.549 40 Y HA 0.903 5.457 4.550 0.007 0.000 0.339 40 Y C -0.258 175.755 175.900 0.189 0.000 1.053 40 Y CA -1.524 56.678 58.100 0.169 0.000 1.105 40 Y CB 1.711 40.288 38.460 0.195 0.000 1.258 40 Y HN 0.799 nan 8.280 nan 0.000 0.478 41 S N 0.974 116.756 115.700 0.137 0.000 2.632 41 S HA 0.676 5.151 4.470 0.008 0.000 0.289 41 S C -1.493 173.205 174.600 0.163 0.000 1.115 41 S CA -1.074 57.121 58.200 -0.009 0.000 0.889 41 S CB 1.149 64.328 63.200 -0.035 0.000 1.116 41 S HN 0.709 nan 8.310 nan 0.000 0.486 42 K N 1.512 121.947 120.400 0.060 0.000 2.208 42 K HA 0.445 4.770 4.320 0.008 0.000 0.247 42 K C -0.714 175.893 176.600 0.012 0.000 0.953 42 K CA -0.968 55.351 56.287 0.054 0.000 0.837 42 K CB 1.175 33.710 32.500 0.058 0.000 1.131 42 K HN 0.715 nan 8.250 nan 0.000 0.431 43 E N 0.113 120.312 120.200 -0.002 0.000 2.390 43 E HA 0.357 4.712 4.350 0.008 0.000 0.261 43 E C 0.820 177.414 176.600 -0.011 0.000 1.076 43 E CA 0.072 56.472 56.400 0.000 0.000 0.905 43 E CB 0.571 30.266 29.700 -0.008 0.000 0.984 43 E HN 0.737 nan 8.360 nan 0.000 0.427 44 G N 2.000 110.793 108.800 -0.011 0.000 5.005 44 G HA2 -0.425 3.540 3.960 0.008 0.000 0.251 44 G HA3 -0.425 3.540 3.960 0.008 0.000 0.251 44 G C 0.991 175.880 174.900 -0.017 0.000 1.536 44 G CA 0.246 45.338 45.100 -0.014 0.000 1.060 44 G HN 0.670 nan 8.290 nan 0.000 0.683 45 E N 1.337 121.526 120.200 -0.018 0.000 2.318 45 E HA 0.108 4.463 4.350 0.008 0.000 0.193 45 E C 0.953 177.523 176.600 -0.050 0.000 0.998 45 E CA 0.692 57.077 56.400 -0.026 0.000 0.859 45 E CB -0.015 29.676 29.700 -0.015 0.000 0.812 45 E HN 0.458 nan 8.360 nan 0.000 0.492 46 K N 2.083 122.445 120.400 -0.064 0.000 3.730 46 K HA -0.150 4.174 4.320 0.008 0.000 0.276 46 K C -0.947 175.556 176.600 -0.161 0.000 0.904 46 K CA 0.695 56.921 56.287 -0.101 0.000 0.741 46 K CB -1.563 30.899 32.500 -0.063 0.000 1.542 46 K HN 0.279 nan 8.250 nan 0.000 0.446 47 T N -1.138 113.266 114.554 -0.250 0.000 2.856 47 T HA 0.250 4.605 4.350 0.008 0.000 0.292 47 T C 0.220 174.514 174.700 -0.678 0.000 0.980 47 T CA -0.421 61.450 62.100 -0.381 0.000 1.091 47 T CB 1.834 70.489 68.868 -0.355 0.000 0.936 47 T HN 0.249 nan 8.240 nan 0.000 0.503 48 T N 3.998 118.251 114.554 -0.503 0.000 2.758 48 T HA 0.592 4.947 4.350 0.008 0.000 0.285 48 T C -1.123 173.368 174.700 -0.349 0.000 0.981 48 T CA -0.780 61.065 62.100 -0.425 0.000 0.965 48 T CB -0.294 68.461 68.868 -0.189 0.000 0.927 48 T HN 0.737 nan 8.240 nan 0.000 0.448 49 Y N 1.539 121.722 120.300 -0.194 0.000 2.552 49 Y HA 0.553 5.108 4.550 0.009 0.000 0.337 49 Y C -0.206 175.619 175.900 -0.126 0.000 1.094 49 Y CA -1.609 56.409 58.100 -0.138 0.000 1.028 49 Y CB 0.989 39.394 38.460 -0.093 0.000 1.321 49 Y HN 0.550 nan 8.280 nan 0.000 0.456 50 E N 2.165 122.477 120.200 0.186 0.000 2.437 50 E HA 0.054 4.409 4.350 0.008 0.000 0.263 50 E C -0.126 176.544 176.600 0.116 0.000 1.030 50 E CA -0.401 56.080 56.400 0.135 0.000 0.934 50 E CB 0.840 30.601 29.700 0.101 0.000 0.943 50 E HN 0.878 nan 8.360 nan 0.000 0.444 51 c N 6.759 125.380 118.600 0.034 0.000 2.550 51 c HA 0.037 4.612 4.570 0.008 0.000 0.406 51 c C -0.860 172.916 174.090 -0.523 0.000 1.366 51 c CA -0.936 55.203 56.329 -0.316 0.000 1.712 51 c CB -0.098 42.042 42.510 -0.617 0.000 2.613 51 c HN 0.736 nan 8.230 nan 0.000 0.608 52 P HA 0.006 nan 4.420 nan 0.000 0.213 52 P C -0.104 176.891 177.300 -0.508 0.000 1.170 52 P CA 1.731 64.380 63.100 -0.751 0.000 0.893 52 P CB -0.029 30.888 31.700 -1.304 0.000 0.784 53 D N -3.027 117.018 120.400 -0.593 0.000 2.837 53 D HA 0.068 4.713 4.640 0.008 0.000 0.220 53 D C -0.457 175.608 176.300 -0.391 0.000 1.236 53 D CA -0.633 53.163 54.000 -0.340 0.000 0.838 53 D CB 0.637 41.364 40.800 -0.120 0.000 1.647 53 D HN -0.047 nan 8.370 nan 0.000 0.486 54 Y N 1.357 121.614 120.300 -0.072 0.000 2.479 54 Y HA 0.052 4.607 4.550 0.008 0.000 0.283 54 Y C 2.502 178.381 175.900 -0.036 0.000 1.109 54 Y CA 0.524 58.611 58.100 -0.021 0.000 1.239 54 Y CB 0.083 38.588 38.460 0.076 0.000 1.108 54 Y HN 0.443 nan 8.280 nan 0.000 0.548 55 K N -0.414 120.068 120.400 0.136 0.000 2.020 55 K HA -0.217 4.107 4.320 0.008 0.000 0.212 55 K C 2.085 178.674 176.600 -0.019 0.000 1.050 55 K CA 2.062 58.382 56.287 0.055 0.000 0.929 55 K CB -1.099 31.423 32.500 0.037 0.000 0.714 55 K HN 0.105 nan 8.250 nan 0.000 0.443 56 T N 0.001 114.504 114.554 -0.085 0.000 2.881 56 T HA -0.035 4.320 4.350 0.008 0.000 0.270 56 T C 1.553 176.122 174.700 -0.219 0.000 1.068 56 T CA 1.539 63.519 62.100 -0.200 0.000 1.131 56 T CB -0.284 68.362 68.868 -0.371 0.000 0.871 56 T HN 0.344 nan 8.240 nan 0.000 0.479 57 S N -0.171 115.437 115.700 -0.153 0.000 2.575 57 S HA 0.503 4.978 4.470 0.008 0.000 0.215 57 S C 1.094 175.738 174.600 0.073 0.000 0.966 57 S CA 0.196 58.368 58.200 -0.046 0.000 0.911 57 S CB 0.154 63.320 63.200 -0.056 0.000 0.780 57 S HN 0.927 nan 8.310 nan 0.000 0.514 58 G N 2.397 111.210 108.800 0.022 0.000 2.601 58 G HA2 -0.152 3.813 3.960 0.008 0.000 0.224 58 G HA3 -0.152 3.813 3.960 0.008 0.000 0.224 58 G C -3.145 171.766 174.900 0.019 0.000 1.171 58 G CA -0.672 44.445 45.100 0.029 0.000 1.009 58 G HN 0.286 nan 8.290 nan 0.000 0.589 59 P HA 0.373 nan 4.420 nan 0.000 0.290 59 P C -0.263 176.920 177.300 -0.196 0.000 1.276 59 P CA -0.138 62.920 63.100 -0.071 0.000 0.808 59 P CB 0.766 32.419 31.700 -0.078 0.000 0.966 60 N N -0.584 117.877 118.700 -0.398 0.000 2.727 60 N HA -0.141 4.603 4.740 0.008 0.000 0.249 60 N C -0.453 174.212 175.510 -1.408 0.000 1.048 60 N CA 1.303 53.607 53.050 -1.244 0.000 0.714 60 N CB -1.732 36.111 38.487 -1.074 0.000 0.959 60 N HN 0.700 nan 8.380 nan 0.000 0.544 61 S N -1.695 113.551 115.700 -0.756 0.000 2.549 61 S HA 0.654 5.129 4.470 0.008 0.000 0.280 61 S C -0.505 174.058 174.600 -0.062 0.000 1.109 61 S CA -0.750 57.168 58.200 -0.470 0.000 0.905 61 S CB 3.001 66.050 63.200 -0.252 0.000 1.081 61 S HN 0.328 nan 8.310 nan 0.000 0.477 62 c N 4.358 122.885 118.600 -0.121 0.000 2.364 62 c HA 0.787 5.362 4.570 0.008 0.000 0.324 62 c C -0.989 172.757 174.090 -0.572 0.000 1.234 62 c CA -0.743 55.394 56.329 -0.320 0.000 1.417 62 c CB -0.261 42.033 42.510 -0.361 0.000 2.101 62 c HN 0.875 nan 8.230 nan 0.000 0.466 63 F N 5.919 125.423 119.950 -0.743 0.000 2.436 63 F HA 0.730 5.261 4.527 0.006 0.000 0.340 63 F C -1.140 174.156 175.800 -0.839 0.000 1.113 63 F CA -0.968 56.641 58.000 -0.653 0.000 1.022 63 F CB 0.690 39.461 39.000 -0.381 0.000 1.128 63 F HN 0.575 nan 8.300 nan 0.000 0.466 64 F N 4.447 123.563 119.950 -1.389 0.000 2.361 64 F HA 0.390 4.921 4.527 0.007 0.000 0.364 64 F C 0.656 175.844 175.800 -1.020 0.000 1.117 64 F CA -0.427 56.940 58.000 -1.055 0.000 1.071 64 F CB 1.131 39.552 39.000 -0.965 0.000 1.188 64 F HN 0.400 nan 8.300 nan 0.000 0.464 65 S N 3.061 118.536 115.700 -0.375 0.000 2.617 65 S HA 0.042 4.517 4.470 0.008 0.000 0.259 65 S C 1.447 176.065 174.600 0.030 0.000 1.301 65 S CA -0.876 57.261 58.200 -0.105 0.000 0.984 65 S CB 0.585 63.888 63.200 0.172 0.000 0.954 65 S HN 0.651 nan 8.310 nan 0.000 0.572 66 K N 0.919 121.352 120.400 0.055 0.000 2.515 66 K HA -0.094 4.231 4.320 0.008 0.000 0.196 66 K C 1.391 178.013 176.600 0.037 0.000 1.038 66 K CA 0.990 57.311 56.287 0.058 0.000 0.967 66 K CB -0.265 32.272 32.500 0.062 0.000 0.780 66 K HN 0.681 nan 8.250 nan 0.000 0.483 67 Q N -0.215 119.578 119.800 -0.012 0.000 2.331 67 Q HA -0.030 4.315 4.340 0.008 0.000 0.203 67 Q C 0.630 176.473 176.000 -0.261 0.000 0.944 67 Q CA 0.751 56.453 55.803 -0.168 0.000 0.892 67 Q CB 0.146 28.703 28.738 -0.302 0.000 0.983 67 Q HN 0.486 nan 8.270 nan 0.000 0.482 68 Y N -0.872 119.472 120.300 0.073 0.000 2.498 68 Y HA 0.218 4.774 4.550 0.010 0.000 0.259 68 Y C 0.405 176.410 175.900 0.176 0.000 1.086 68 Y CA 0.042 58.225 58.100 0.138 0.000 1.287 68 Y CB 1.032 39.574 38.460 0.136 0.000 1.146 68 Y HN -0.158 nan 8.280 nan 0.000 0.523 69 T N 0.998 115.706 114.554 0.257 0.000 2.739 69 T HA 0.270 4.625 4.350 0.008 0.000 0.298 69 T C -0.244 174.552 174.700 0.160 0.000 0.929 69 T CA -0.223 62.003 62.100 0.211 0.000 1.014 69 T CB 0.651 69.617 68.868 0.163 0.000 0.914 69 T HN 0.021 nan 8.240 nan 0.000 0.509 70 S N 2.749 118.570 115.700 0.202 0.000 2.519 70 S HA 0.393 4.867 4.470 0.008 0.000 0.309 70 S C 1.174 175.719 174.600 -0.092 0.000 1.100 70 S CA -1.022 57.232 58.200 0.091 0.000 1.059 70 S CB 0.343 63.658 63.200 0.192 0.000 1.008 70 S HN 0.690 nan 8.310 nan 0.000 0.478 71 I N 1.451 121.814 120.570 -0.346 0.000 3.444 71 I HA 0.239 4.414 4.170 0.008 0.000 0.287 71 I C 0.529 176.320 176.117 -0.543 0.000 1.302 71 I CA 0.230 61.220 61.300 -0.516 0.000 1.368 71 I CB -0.258 37.335 38.000 -0.678 0.000 1.048 71 I HN 0.613 nan 8.210 nan 0.000 0.487 72 W N 2.847 124.100 121.300 -0.078 0.000 3.220 72 W HA 0.266 4.930 4.660 0.006 0.000 0.328 72 W C 0.489 176.934 176.519 -0.124 0.000 1.205 72 W CA -0.673 56.624 57.345 -0.079 0.000 1.773 72 W CB 0.409 29.840 29.460 -0.048 0.000 1.086 72 W HN 0.029 nan 8.180 nan 0.000 0.622 73 K N 0.285 120.642 120.400 -0.071 0.000 2.464 73 K HA 0.558 4.882 4.320 0.008 0.000 0.253 73 K C -0.846 175.471 176.600 -0.472 0.000 0.933 73 K CA -0.860 55.293 56.287 -0.223 0.000 0.801 73 K CB 2.066 34.435 32.500 -0.219 0.000 1.271 73 K HN -0.136 nan 8.250 nan 0.000 0.430 74 I N 2.717 123.101 120.570 -0.310 0.000 2.395 74 I HA 0.177 4.352 4.170 0.008 0.000 0.289 74 I C -0.691 175.297 176.117 -0.215 0.000 1.023 74 I CA -0.769 60.395 61.300 -0.227 0.000 1.350 74 I CB 0.420 38.383 38.000 -0.062 0.000 1.409 74 I HN 0.497 nan 8.210 nan 0.000 0.507 75 Y N 6.473 126.788 120.300 0.024 0.000 2.367 75 Y HA 0.434 4.988 4.550 0.007 0.000 0.342 75 Y C 0.192 176.113 175.900 0.036 0.000 0.979 75 Y CA -0.714 57.409 58.100 0.039 0.000 1.161 75 Y CB 0.944 39.368 38.460 -0.060 0.000 1.155 75 Y HN 0.361 nan 8.280 nan 0.000 0.503 76 I N 6.118 126.803 120.570 0.192 0.000 2.301 76 I HA 0.286 4.460 4.170 0.008 0.000 0.292 76 I C -0.485 175.647 176.117 0.026 0.000 1.046 76 I CA -0.007 61.258 61.300 -0.057 0.000 1.282 76 I CB 0.266 38.245 38.000 -0.035 0.000 1.409 76 I HN 0.436 nan 8.210 nan 0.000 0.484 77 I N 6.047 126.590 120.570 -0.044 0.000 2.498 77 I HA 0.453 4.628 4.170 0.008 0.000 0.290 77 I C -0.166 175.948 176.117 -0.005 0.000 1.032 77 I CA -0.370 60.965 61.300 0.058 0.000 1.073 77 I CB 2.266 40.327 38.000 0.103 0.000 1.251 77 I HN 0.542 nan 8.210 nan 0.000 0.426 78 T N 2.421 116.984 114.554 0.015 0.000 2.906 78 T HA 0.748 5.103 4.350 0.008 0.000 0.295 78 T C -0.683 173.989 174.700 -0.046 0.000 1.061 78 T CA -0.826 61.263 62.100 -0.018 0.000 1.000 78 T CB 2.130 70.986 68.868 -0.020 0.000 1.103 78 T HN 0.176 nan 8.240 nan 0.000 0.486 79 V N 3.077 122.941 119.914 -0.082 0.000 2.448 79 V HA 0.545 4.670 4.120 0.008 0.000 0.295 79 V C -0.638 175.406 176.094 -0.082 0.000 1.025 79 V CA -1.011 61.184 62.300 -0.176 0.000 0.859 79 V CB 1.385 33.005 31.823 -0.337 0.000 0.988 79 V HN 1.016 nan 8.190 nan 0.000 0.431 80 N N 3.376 122.037 118.700 -0.065 0.000 2.491 80 N HA 0.611 5.356 4.740 0.008 0.000 0.274 80 N C -0.593 174.905 175.510 -0.020 0.000 1.023 80 N CA -0.400 52.638 53.050 -0.020 0.000 0.902 80 N CB 2.495 40.969 38.487 -0.022 0.000 1.267 80 N HN 0.710 nan 8.380 nan 0.000 0.503 81 A N 1.698 124.513 122.820 -0.008 0.000 2.289 81 A HA 0.545 4.870 4.320 0.008 0.000 0.298 81 A C 0.060 177.564 177.584 -0.133 0.000 1.208 81 A CA -0.287 51.666 52.037 -0.140 0.000 0.845 81 A CB 0.251 19.153 19.000 -0.163 0.000 1.125 81 A HN 0.575 nan 8.150 nan 0.000 0.517 82 T N 2.636 117.090 114.554 -0.165 0.000 3.504 82 T HA 0.235 4.590 4.350 0.008 0.000 0.286 82 T C -0.080 174.556 174.700 -0.108 0.000 1.530 82 T CA -0.561 61.475 62.100 -0.106 0.000 1.652 82 T CB -0.746 68.077 68.868 -0.076 0.000 0.895 82 T HN 0.906 nan 8.240 nan 0.000 0.674 83 N N 0.516 119.150 118.700 -0.110 0.000 2.508 83 N HA 0.415 5.160 4.740 0.008 0.000 0.285 83 N C -0.109 175.368 175.510 -0.054 0.000 1.144 83 N CA -0.827 52.174 53.050 -0.081 0.000 0.978 83 N CB 0.662 39.099 38.487 -0.083 0.000 1.180 83 N HN -0.108 nan 8.380 nan 0.000 0.484 84 Q N 1.245 121.020 119.800 -0.041 0.000 2.386 84 Q HA -0.003 4.342 4.340 0.008 0.000 0.282 84 Q C 0.265 176.251 176.000 -0.024 0.000 1.050 84 Q CA 0.646 56.431 55.803 -0.029 0.000 0.918 84 Q CB 0.081 28.805 28.738 -0.024 0.000 1.266 84 Q HN 0.896 nan 8.270 nan 0.000 0.423 85 M N -0.749 118.840 119.600 -0.018 0.000 2.169 85 M HA -0.257 4.228 4.480 0.008 0.000 0.196 85 M C 0.038 176.330 176.300 -0.014 0.000 0.355 85 M CA 1.519 56.811 55.300 -0.013 0.000 0.396 85 M CB -2.392 30.202 32.600 -0.010 0.000 1.125 85 M HN 0.667 nan 8.290 nan 0.000 0.939 86 G N 0.212 109.001 108.800 -0.018 0.000 4.990 86 G HA2 0.327 4.292 3.960 0.008 0.000 0.221 86 G HA3 0.327 4.292 3.960 0.008 0.000 0.221 86 G C -0.582 174.303 174.900 -0.026 0.000 0.986 86 G CA 0.103 45.193 45.100 -0.018 0.000 1.002 86 G HN 0.550 nan 8.290 nan 0.000 0.531 87 S N 0.962 116.647 115.700 -0.024 0.000 2.433 87 S HA 0.841 5.316 4.470 0.008 0.000 0.310 87 S C 0.069 174.660 174.600 -0.015 0.000 1.097 87 S CA -0.126 58.057 58.200 -0.029 0.000 1.103 87 S CB 1.789 64.970 63.200 -0.032 0.000 0.992 87 S HN 1.212 nan 8.310 nan 0.000 0.469 88 S N 1.953 117.647 115.700 -0.011 0.000 2.688 88 S HA 0.809 5.284 4.470 0.008 0.000 0.275 88 S C -0.866 173.738 174.600 0.006 0.000 1.175 88 S CA -0.810 57.392 58.200 0.003 0.000 0.818 88 S CB 1.461 64.669 63.200 0.013 0.000 1.157 88 S HN 0.445 nan 8.310 nan 0.000 0.482 89 S N 0.901 116.607 115.700 0.011 0.000 2.600 89 S HA 0.834 5.309 4.470 0.008 0.000 0.300 89 S C -0.288 174.322 174.600 0.016 0.000 1.087 89 S CA -0.528 57.677 58.200 0.008 0.000 0.965 89 S CB 1.701 64.902 63.200 0.001 0.000 1.089 89 S HN 1.110 nan 8.310 nan 0.000 0.496 90 S N 1.049 116.755 115.700 0.011 0.000 2.687 90 S HA 0.402 4.877 4.470 0.008 0.000 0.283 90 S C -0.579 174.031 174.600 0.015 0.000 1.170 90 S CA -0.755 57.457 58.200 0.021 0.000 1.008 90 S CB 0.498 63.709 63.200 0.018 0.000 1.026 90 S HN 0.603 nan 8.310 nan 0.000 0.541 91 D N 3.520 123.936 120.400 0.028 0.000 2.502 91 D HA 0.156 4.800 4.640 0.008 0.000 0.249 91 D C -1.812 174.486 176.300 -0.002 0.000 1.188 91 D CA -0.327 53.689 54.000 0.027 0.000 0.890 91 D CB 0.515 41.342 40.800 0.045 0.000 1.140 91 D HN 0.443 nan 8.370 nan 0.000 0.505 92 P HA 0.024 nan 4.420 nan 0.000 0.268 92 P C -0.365 176.817 177.300 -0.198 0.000 1.208 92 P CA -0.409 62.601 63.100 -0.150 0.000 0.777 92 P CB 0.814 32.380 31.700 -0.222 0.000 0.875 93 L N 3.498 124.570 121.223 -0.251 0.000 2.372 93 L HA 0.384 4.729 4.340 0.008 0.000 0.274 93 L C -1.140 175.584 176.870 -0.244 0.000 0.988 93 L CA -0.805 53.941 54.840 -0.156 0.000 0.833 93 L CB 0.806 42.867 42.059 0.003 0.000 1.236 93 L HN 0.173 nan 8.230 nan 0.000 0.410 94 Y N 4.895 125.231 120.300 0.060 0.000 2.404 94 Y HA 0.513 5.068 4.550 0.008 0.000 0.344 94 Y C 0.230 176.151 175.900 0.035 0.000 0.995 94 Y CA -0.595 57.532 58.100 0.044 0.000 1.201 94 Y CB 1.036 39.502 38.460 0.009 0.000 1.151 94 Y HN 0.407 nan 8.280 nan 0.000 0.517 95 V N 0.150 120.156 119.914 0.153 0.000 2.540 95 V HA 0.470 4.595 4.120 0.008 0.000 0.302 95 V C -0.831 175.278 176.094 0.024 0.000 1.035 95 V CA -0.986 61.363 62.300 0.081 0.000 0.873 95 V CB 2.002 33.846 31.823 0.035 0.000 0.992 95 V HN 0.621 nan 8.190 nan 0.000 0.428 96 D N 3.449 123.850 120.400 0.002 0.000 2.373 96 D HA 0.344 4.988 4.640 0.008 0.000 0.227 96 D C 1.096 177.378 176.300 -0.031 0.000 1.091 96 D CA -0.327 53.662 54.000 -0.018 0.000 0.840 96 D CB 2.052 42.876 40.800 0.040 0.000 1.060 96 D HN 0.371 nan 8.370 nan 0.000 0.502 97 V N 3.162 122.983 119.914 -0.155 0.000 2.439 97 V HA -0.279 3.845 4.120 0.008 0.000 0.253 97 V C 2.322 178.326 176.094 -0.150 0.000 1.074 97 V CA 2.449 64.604 62.300 -0.242 0.000 1.076 97 V CB -1.478 30.178 31.823 -0.278 0.000 0.664 97 V HN 0.796 nan 8.190 nan 0.000 0.461 98 T N -3.929 110.548 114.554 -0.127 0.000 3.100 98 T HA 0.009 4.364 4.350 0.008 0.000 0.253 98 T C 1.355 175.889 174.700 -0.276 0.000 1.118 98 T CA 0.449 62.428 62.100 -0.201 0.000 1.058 98 T CB -0.376 68.324 68.868 -0.280 0.000 0.953 98 T HN 0.475 nan 8.240 nan 0.000 0.515 99 Y N 1.618 121.847 120.300 -0.119 0.000 2.457 99 Y HA 0.446 5.001 4.550 0.008 0.000 0.263 99 Y C 1.283 177.123 175.900 -0.099 0.000 1.164 99 Y CA -0.761 57.269 58.100 -0.116 0.000 1.274 99 Y CB 0.208 38.607 38.460 -0.102 0.000 1.097 99 Y HN 0.435 nan 8.280 nan 0.000 0.523 100 I N -2.118 118.501 120.570 0.082 0.000 3.158 100 I HA 0.386 4.561 4.170 0.008 0.000 0.344 100 I C -1.053 175.174 176.117 0.184 0.000 1.459 100 I CA -0.656 60.784 61.300 0.234 0.000 0.956 100 I CB -0.014 38.133 38.000 0.245 0.000 1.793 100 I HN -0.309 nan 8.210 nan 0.000 0.522 101 V N 0.712 120.658 119.914 0.053 0.000 2.408 101 V HA 0.334 4.459 4.120 0.008 0.000 0.267 101 V C 0.345 176.505 176.094 0.110 0.000 1.047 101 V CA -0.161 62.162 62.300 0.038 0.000 0.937 101 V CB 0.831 32.613 31.823 -0.068 0.000 0.999 101 V HN 0.494 nan 8.190 nan 0.000 0.472 102 E N 6.235 126.519 120.200 0.139 0.000 2.255 102 E HA 0.381 4.736 4.350 0.008 0.000 0.245 102 E C -2.651 174.001 176.600 0.087 0.000 0.909 102 E CA -1.778 54.705 56.400 0.138 0.000 0.747 102 E CB 2.365 32.172 29.700 0.179 0.000 1.215 102 E HN 0.508 nan 8.360 nan 0.000 0.424 103 P HA 0.065 nan 4.420 nan 0.000 0.277 103 P C -0.573 176.746 177.300 0.032 0.000 1.276 103 P CA -0.320 62.794 63.100 0.023 0.000 0.788 103 P CB 0.701 32.388 31.700 -0.022 0.000 1.114 104 E N 0.511 120.732 120.200 0.035 0.000 2.249 104 E HA 0.296 4.651 4.350 0.008 0.000 0.280 104 E C -2.171 174.444 176.600 0.025 0.000 1.016 104 E CA -2.455 53.967 56.400 0.038 0.000 0.830 104 E CB -0.703 29.027 29.700 0.049 0.000 1.081 104 E HN 0.245 nan 8.360 nan 0.000 0.395 105 P HA -0.059 nan 4.420 nan 0.000 0.261 105 P C -2.396 174.922 177.300 0.029 0.000 1.158 105 P CA -0.404 62.696 63.100 -0.002 0.000 0.758 105 P CB -0.376 31.331 31.700 0.012 0.000 0.763 106 P HA 0.033 nan 4.420 nan 0.000 0.258 106 P C 0.056 177.408 177.300 0.087 0.000 1.187 106 P CA 0.417 63.571 63.100 0.090 0.000 0.767 106 P CB 0.290 32.006 31.700 0.026 0.000 0.770 107 R N 4.091 124.652 120.500 0.102 0.000 2.543 107 R HA 0.229 4.574 4.340 0.008 0.000 0.277 107 R C -0.053 176.310 176.300 0.104 0.000 1.074 107 R CA 0.488 56.640 56.100 0.087 0.000 1.076 107 R CB -0.449 29.896 30.300 0.075 0.000 0.993 107 R HN 0.475 nan 8.270 nan 0.000 0.459 108 N N 1.424 120.178 118.700 0.090 0.000 3.996 108 N HA -0.223 4.522 4.740 0.008 0.000 0.296 108 N C -1.819 173.771 175.510 0.133 0.000 2.150 108 N CA 0.316 53.422 53.050 0.093 0.000 2.698 108 N CB -0.467 38.065 38.487 0.075 0.000 0.443 108 N HN 0.329 nan 8.380 nan 0.000 0.615 109 L N 2.398 123.693 121.223 0.120 0.000 2.446 109 L HA 0.591 4.936 4.340 0.008 0.000 0.268 109 L C -0.051 176.891 176.870 0.119 0.000 0.975 109 L CA -0.224 54.708 54.840 0.153 0.000 0.848 109 L CB 1.751 43.891 42.059 0.134 0.000 1.225 109 L HN 0.626 nan 8.230 nan 0.000 0.410 110 T N 2.581 117.204 114.554 0.115 0.000 2.859 110 T HA 0.714 5.069 4.350 0.008 0.000 0.281 110 T C -0.460 174.301 174.700 0.102 0.000 1.005 110 T CA -0.573 61.583 62.100 0.094 0.000 1.025 110 T CB 1.279 70.195 68.868 0.081 0.000 0.977 110 T HN 0.378 nan 8.240 nan 0.000 0.458 111 L N 2.784 124.069 121.223 0.103 0.000 2.581 111 L HA 0.439 4.784 4.340 0.008 0.000 0.241 111 L C 0.599 177.538 176.870 0.116 0.000 1.265 111 L CA -0.038 54.866 54.840 0.105 0.000 0.954 111 L CB 0.738 42.852 42.059 0.093 0.000 1.269 111 L HN 0.830 nan 8.230 nan 0.000 0.475 112 E N 1.207 121.517 120.200 0.183 0.000 2.261 112 E HA 0.221 4.575 4.350 0.008 0.000 0.308 112 E C 0.159 176.842 176.600 0.138 0.000 1.400 112 E CA -0.344 56.170 56.400 0.190 0.000 1.542 112 E CB 0.264 30.150 29.700 0.310 0.000 1.369 112 E HN 0.320 nan 8.360 nan 0.000 0.493 113 V N 1.778 121.716 119.914 0.040 0.000 3.552 113 V HA -0.208 3.917 4.120 0.008 0.000 0.296 113 V C 1.012 176.965 176.094 -0.236 0.000 1.193 113 V CA 0.264 62.513 62.300 -0.086 0.000 1.314 113 V CB 0.024 31.805 31.823 -0.071 0.000 1.053 113 V HN 0.532 nan 8.190 nan 0.000 0.507 121 T N 1.942 116.563 114.554 0.111 0.000 2.809 121 T HA 0.446 4.800 4.350 0.008 0.000 0.296 121 T C -0.976 173.745 174.700 0.034 0.000 1.015 121 T CA -0.445 61.632 62.100 -0.038 0.000 0.954 121 T CB 0.129 68.977 68.868 -0.034 0.000 0.950 121 T HN 0.275 nan 8.240 nan 0.000 0.450 122 Y N 1.315 121.629 120.300 0.023 0.000 2.581 122 Y HA 0.826 5.381 4.550 0.008 0.000 0.345 122 Y C -1.337 174.547 175.900 -0.026 0.000 1.036 122 Y CA -2.219 55.869 58.100 -0.020 0.000 1.042 122 Y CB 0.929 39.335 38.460 -0.091 0.000 1.289 122 Y HN 0.399 nan 8.280 nan 0.000 0.471 123 L N 3.949 125.252 121.223 0.133 0.000 2.264 123 L HA 0.351 4.696 4.340 0.008 0.000 0.289 123 L C -0.956 176.074 176.870 0.266 0.000 1.044 123 L CA -0.824 54.087 54.840 0.118 0.000 0.807 123 L CB 0.546 42.607 42.059 0.003 0.000 1.192 123 L HN 0.846 nan 8.230 nan 0.000 0.425 124 W N 7.682 129.050 121.300 0.114 0.000 2.332 124 W HA 0.555 5.219 4.660 0.008 0.000 0.306 124 W C -1.411 175.136 176.519 0.046 0.000 1.149 124 W CA -0.729 56.661 57.345 0.077 0.000 1.271 124 W CB 1.520 31.058 29.460 0.130 0.000 1.243 124 W HN 0.341 nan 8.180 nan 0.000 0.459 125 V N 6.234 125.912 119.914 -0.392 0.000 2.513 125 V HA 0.494 4.619 4.120 0.008 0.000 0.299 125 V C -0.285 175.521 176.094 -0.481 0.000 1.035 125 V CA -0.996 61.191 62.300 -0.189 0.000 0.889 125 V CB 1.496 33.393 31.823 0.123 0.000 0.988 125 V HN 0.486 nan 8.190 nan 0.000 0.440 126 K N 3.051 123.299 120.400 -0.253 0.000 2.477 126 K HA 0.714 5.038 4.320 0.008 0.000 0.255 126 K C -1.838 174.688 176.600 -0.124 0.000 0.952 126 K CA -0.657 55.350 56.287 -0.468 0.000 0.826 126 K CB 2.726 35.035 32.500 -0.318 0.000 1.331 126 K HN 0.829 nan 8.250 nan 0.000 0.437 127 W N -0.356 120.848 121.300 -0.159 0.000 2.961 127 W HA 0.661 5.326 4.660 0.007 0.000 0.368 127 W C -1.596 174.833 176.519 -0.151 0.000 1.213 127 W CA -0.816 56.444 57.345 -0.142 0.000 1.173 127 W CB 0.619 29.974 29.460 -0.175 0.000 1.487 127 W HN 0.321 nan 8.180 nan 0.000 0.585 128 S N 1.060 116.877 115.700 0.194 0.000 2.548 128 S HA 0.663 5.138 4.470 0.008 0.000 0.286 128 S C -2.751 171.960 174.600 0.185 0.000 1.098 128 S CA -1.200 57.062 58.200 0.104 0.000 0.930 128 S CB 2.057 65.296 63.200 0.066 0.000 1.070 128 S HN 0.201 nan 8.310 nan 0.000 0.480 129 P HA 0.248 nan 4.420 nan 0.000 0.273 129 P C -1.923 175.472 177.300 0.157 0.000 1.250 129 P CA -1.017 62.233 63.100 0.250 0.000 0.793 129 P CB -0.122 31.726 31.700 0.247 0.000 1.011 130 P HA -0.008 nan 4.420 nan 0.000 0.313 130 P C -0.150 177.193 177.300 0.071 0.000 1.419 130 P CA 0.471 63.623 63.100 0.088 0.000 0.842 130 P CB -1.012 30.730 31.700 0.070 0.000 2.041 131 T N -1.695 112.893 114.554 0.056 0.000 2.916 131 T HA 0.383 4.737 4.350 0.008 0.000 0.303 131 T C 0.825 175.550 174.700 0.043 0.000 1.025 131 T CA -0.260 61.868 62.100 0.047 0.000 1.142 131 T CB -1.009 67.883 68.868 0.040 0.000 0.947 131 T HN 0.293 nan 8.240 nan 0.000 0.544 142 M N 1.220 120.837 119.600 0.028 0.000 2.271 142 M HA 0.500 4.985 4.480 0.008 0.000 0.285 142 M C -1.519 174.480 176.300 -0.503 0.000 1.059 142 M CA -0.366 54.778 55.300 -0.260 0.000 0.940 142 M CB 1.902 34.316 32.600 -0.309 0.000 1.636 142 M HN 0.652 nan 8.290 nan 0.000 0.460 143 E N 2.534 122.333 120.200 -0.669 0.000 2.319 143 E HA 0.428 4.782 4.350 0.008 0.000 0.268 143 E C -1.713 174.460 176.600 -0.711 0.000 1.050 143 E CA -0.246 55.730 56.400 -0.707 0.000 0.878 143 E CB 1.431 30.851 29.700 -0.466 0.000 1.066 143 E HN 0.510 nan 8.360 nan 0.000 0.406 144 Y N 0.267 120.361 120.300 -0.344 0.000 2.659 144 Y HA 0.486 5.041 4.550 0.008 0.000 0.333 144 Y C -0.075 175.570 175.900 -0.425 0.000 1.064 144 Y CA -0.792 57.139 58.100 -0.282 0.000 1.141 144 Y CB 2.054 40.382 38.460 -0.221 0.000 1.316 144 Y HN 0.438 nan 8.280 nan 0.000 0.509 145 E N 1.214 121.262 120.200 -0.253 0.000 2.375 145 E HA 0.599 4.954 4.350 0.008 0.000 0.280 145 E C -1.835 174.575 176.600 -0.317 0.000 0.972 145 E CA -0.677 55.531 56.400 -0.321 0.000 0.782 145 E CB 2.570 32.062 29.700 -0.346 0.000 1.229 145 E HN 0.586 nan 8.360 nan 0.000 0.439 146 I N -0.131 120.312 120.570 -0.211 0.000 2.730 146 I HA 0.692 4.867 4.170 0.008 0.000 0.298 146 I C -0.918 175.216 176.117 0.028 0.000 1.089 146 I CA -0.974 60.260 61.300 -0.109 0.000 1.041 146 I CB 2.011 39.868 38.000 -0.237 0.000 1.235 146 I HN 0.489 nan 8.210 nan 0.000 0.423 147 R N 5.759 126.264 120.500 0.008 0.000 2.854 147 R HA 0.942 5.286 4.340 0.008 0.000 0.271 147 R C -1.693 174.686 176.300 0.132 0.000 0.994 147 R CA -0.951 55.122 56.100 -0.046 0.000 0.945 147 R CB 2.328 32.337 30.300 -0.485 0.000 1.194 147 R HN 0.924 nan 8.270 nan 0.000 0.476 148 L N -1.227 120.221 121.223 0.375 0.000 2.506 148 L HA 0.711 5.056 4.340 0.008 0.000 0.257 148 L C -1.711 175.414 176.870 0.426 0.000 0.964 148 L CA -1.109 54.020 54.840 0.481 0.000 0.836 148 L CB 2.408 44.649 42.059 0.303 0.000 1.384 148 L HN 0.882 nan 8.230 nan 0.000 0.410 149 K N 0.758 121.277 120.400 0.199 0.000 2.464 149 K HA 0.716 5.041 4.320 0.008 0.000 0.253 149 K C -2.775 173.745 176.600 -0.132 0.000 0.933 149 K CA -1.654 54.557 56.287 -0.126 0.000 0.801 149 K CB 2.165 34.203 32.500 -0.771 0.000 1.271 149 K HN 0.243 nan 8.250 nan 0.000 0.430 150 P HA -0.144 nan 4.420 nan 0.000 0.239 150 P C -0.049 176.943 177.300 -0.515 0.000 1.184 150 P CA 0.734 63.330 63.100 -0.840 0.000 0.760 150 P CB 0.141 31.472 31.700 -0.616 0.000 0.884 151 E N -0.714 119.261 120.200 -0.374 0.000 4.851 151 E HA -0.338 4.017 4.350 0.008 0.000 0.191 151 E C 1.338 177.789 176.600 -0.247 0.000 0.953 151 E CA 1.657 57.882 56.400 -0.292 0.000 2.275 151 E CB -1.739 27.828 29.700 -0.222 0.000 1.723 151 E HN 0.362 nan 8.360 nan 0.000 0.514 152 E N 1.218 121.272 120.200 -0.243 0.000 2.077 152 E HA -0.033 4.322 4.350 0.008 0.000 0.193 152 E C 0.798 177.281 176.600 -0.194 0.000 0.989 152 E CA 1.152 57.434 56.400 -0.197 0.000 0.800 152 E CB -0.066 29.518 29.700 -0.194 0.000 0.746 152 E HN 0.350 nan 8.360 nan 0.000 0.452 153 A N 0.942 123.629 122.820 -0.221 0.000 2.316 153 A HA 0.180 4.505 4.320 0.008 0.000 0.284 153 A C 0.106 177.527 177.584 -0.272 0.000 1.115 153 A CA -0.262 51.650 52.037 -0.208 0.000 0.812 153 A CB 0.944 19.838 19.000 -0.177 0.000 1.064 153 A HN 0.266 nan 8.150 nan 0.000 0.489 154 E N 0.300 120.360 120.200 -0.234 0.000 2.499 154 E HA 0.158 4.513 4.350 0.008 0.000 0.207 154 E C -0.190 176.240 176.600 -0.284 0.000 1.034 154 E CA -0.004 56.238 56.400 -0.264 0.000 1.098 154 E CB 0.021 29.621 29.700 -0.167 0.000 1.148 154 E HN 0.803 nan 8.360 nan 0.000 0.447 155 E N -1.412 118.581 120.200 -0.344 0.000 2.446 155 E HA 0.404 4.758 4.350 0.008 0.000 0.276 155 E C -1.222 175.152 176.600 -0.376 0.000 0.969 155 E CA -1.145 55.083 56.400 -0.288 0.000 0.800 155 E CB 0.652 30.302 29.700 -0.083 0.000 1.341 155 E HN -0.049 nan 8.360 nan 0.000 0.460 156 W N 0.602 121.853 121.300 -0.081 0.000 2.606 156 W HA 0.422 5.087 4.660 0.008 0.000 0.332 156 W C -0.309 176.185 176.519 -0.041 0.000 1.052 156 W CA -0.612 56.685 57.345 -0.080 0.000 1.223 156 W CB 1.440 30.792 29.460 -0.179 0.000 1.383 156 W HN 0.404 nan 8.180 nan 0.000 0.524 157 E N 2.864 123.201 120.200 0.228 0.000 2.115 157 E HA 0.370 4.725 4.350 0.008 0.000 0.282 157 E C -0.632 176.058 176.600 0.149 0.000 0.987 157 E CA -0.526 55.968 56.400 0.157 0.000 0.797 157 E CB 0.824 30.615 29.700 0.151 0.000 1.086 157 E HN 0.306 nan 8.360 nan 0.000 0.397 158 I N 2.278 122.881 120.570 0.054 0.000 2.392 158 I HA 0.318 4.493 4.170 0.008 0.000 0.295 158 I C 0.102 176.176 176.117 -0.071 0.000 0.985 158 I CA -0.737 60.579 61.300 0.027 0.000 1.221 158 I CB 1.033 39.041 38.000 0.014 0.000 1.366 158 I HN 0.367 nan 8.210 nan 0.000 0.467 159 H N 4.754 123.807 119.070 -0.028 0.000 2.529 159 H HA 0.356 4.917 4.556 0.008 0.000 0.348 159 H C -1.431 173.796 175.328 -0.168 0.000 1.079 159 H CA -0.639 55.345 56.048 -0.108 0.000 1.198 159 H CB 2.419 32.020 29.762 -0.268 0.000 1.521 159 H HN 0.506 nan 8.280 nan 0.000 0.514 160 F N 2.706 122.620 119.950 -0.060 0.000 2.420 160 F HA 0.087 4.619 4.527 0.008 0.000 0.352 160 F C 1.325 177.087 175.800 -0.064 0.000 1.108 160 F CA -0.146 57.830 58.000 -0.041 0.000 1.162 160 F CB 1.031 40.053 39.000 0.036 0.000 1.118 160 F HN 0.500 nan 8.300 nan 0.000 0.510 161 T N 2.029 116.250 114.554 -0.555 0.000 3.054 161 T HA 0.402 4.757 4.350 0.008 0.000 0.255 161 T C 1.331 175.951 174.700 -0.135 0.000 1.035 161 T CA 0.278 62.260 62.100 -0.197 0.000 0.941 161 T CB -0.376 68.490 68.868 -0.004 0.000 1.026 161 T HN 1.067 nan 8.240 nan 0.000 0.533 162 G N 2.560 110.957 108.800 -0.672 0.000 2.646 162 G HA2 -0.354 3.611 3.960 0.008 0.000 0.324 162 G HA3 -0.354 3.611 3.960 0.008 0.000 0.324 162 G C 0.207 174.975 174.900 -0.220 0.000 1.195 162 G CA 0.701 45.716 45.100 -0.141 0.000 0.976 162 G HN 0.701 nan 8.290 nan 0.000 0.546 163 H N 1.858 121.014 119.070 0.143 0.000 2.492 163 H HA 0.494 5.055 4.556 0.008 0.000 0.264 163 H C 0.524 175.975 175.328 0.205 0.000 1.150 163 H CA -0.010 56.156 56.048 0.197 0.000 0.962 163 H CB 0.452 30.290 29.762 0.128 0.000 1.766 163 H HN 0.497 nan 8.280 nan 0.000 0.589 164 Q N 0.036 119.996 119.800 0.266 0.000 2.230 164 Q HA 0.207 4.552 4.340 0.008 0.000 0.253 164 Q C 0.806 176.746 176.000 -0.099 0.000 0.919 164 Q CA -0.196 55.665 55.803 0.096 0.000 0.908 164 Q CB 1.697 30.491 28.738 0.093 0.000 1.245 164 Q HN 0.376 nan 8.270 nan 0.000 0.437 165 T N -1.500 112.809 114.554 -0.408 0.000 3.129 165 T HA 0.039 4.394 4.350 0.008 0.000 0.251 165 T C -0.060 173.580 174.700 -1.767 0.000 1.117 165 T CA 0.098 61.603 62.100 -0.991 0.000 1.034 165 T CB 0.057 68.571 68.868 -0.590 0.000 0.968 165 T HN 0.601 nan 8.240 nan 0.000 0.526 166 Q N -0.082 118.976 119.800 -1.237 0.000 2.320 166 Q HA 0.686 5.031 4.340 0.008 0.000 0.272 166 Q C -1.710 173.844 176.000 -0.744 0.000 1.023 166 Q CA -1.055 54.016 55.803 -1.221 0.000 0.855 166 Q CB 1.145 29.358 28.738 -0.876 0.000 1.367 166 Q HN 0.198 nan 8.270 nan 0.000 0.406 167 F N 0.902 120.361 119.950 -0.818 0.000 2.565 167 F HA 0.591 5.123 4.527 0.008 0.000 0.313 167 F C -1.003 174.414 175.800 -0.637 0.000 1.091 167 F CA -0.822 56.895 58.000 -0.471 0.000 0.915 167 F CB 2.299 41.285 39.000 -0.022 0.000 1.208 167 F HN 0.598 nan 8.300 nan 0.000 0.453 168 K N 5.136 124.874 120.400 -1.103 0.000 2.299 168 K HA 0.523 4.848 4.320 0.008 0.000 0.268 168 K C -1.558 174.516 176.600 -0.877 0.000 1.075 168 K CA -0.459 55.330 56.287 -0.830 0.000 0.936 168 K CB 0.859 32.919 32.500 -0.732 0.000 1.228 168 K HN 0.487 nan 8.250 nan 0.000 0.454 169 V N 6.225 125.901 119.914 -0.397 0.000 2.406 169 V HA 0.159 4.284 4.120 0.008 0.000 0.272 169 V C 0.640 176.618 176.094 -0.194 0.000 1.043 169 V CA -0.179 62.000 62.300 -0.203 0.000 0.915 169 V CB 0.546 32.359 31.823 -0.016 0.000 0.988 169 V HN 0.724 nan 8.190 nan 0.000 0.466 170 F N 1.348 121.290 119.950 -0.013 0.000 2.152 170 F HA 0.145 4.677 4.527 0.008 0.000 0.274 170 F C 1.051 176.861 175.800 0.017 0.000 1.136 170 F CA 0.504 58.521 58.000 0.028 0.000 1.117 170 F CB 0.156 39.151 39.000 -0.008 0.000 1.060 170 F HN 0.412 nan 8.300 nan 0.000 0.509 171 D N 0.864 121.386 120.400 0.203 0.000 2.295 171 D HA 0.497 5.142 4.640 0.008 0.000 0.248 171 D C -0.938 175.305 176.300 -0.094 0.000 1.154 171 D CA 0.296 54.322 54.000 0.044 0.000 0.857 171 D CB 1.135 41.944 40.800 0.015 0.000 1.117 171 D HN -0.111 nan 8.370 nan 0.000 0.468 172 L N 1.533 122.665 121.223 -0.152 0.000 2.341 172 L HA 0.450 4.795 4.340 0.008 0.000 0.254 172 L C -1.013 175.729 176.870 -0.214 0.000 1.040 172 L CA -1.062 53.640 54.840 -0.229 0.000 0.837 172 L CB 0.971 42.904 42.059 -0.211 0.000 1.425 172 L HN 0.293 nan 8.230 nan 0.000 0.414 173 Y N 0.901 121.351 120.300 0.249 0.000 2.477 173 Y HA 0.401 4.956 4.550 0.008 0.000 0.349 173 Y C -1.947 174.065 175.900 0.187 0.000 0.977 173 Y CA -2.110 56.102 58.100 0.186 0.000 1.214 173 Y CB -0.166 38.382 38.460 0.147 0.000 1.124 173 Y HN 0.301 nan 8.280 nan 0.000 0.521 174 P HA 0.026 nan 4.420 nan 0.000 0.270 174 P C 1.034 178.423 177.300 0.147 0.000 1.221 174 P CA 1.057 64.251 63.100 0.156 0.000 0.788 174 P CB 0.641 32.401 31.700 0.101 0.000 0.904 175 G N -1.244 107.624 108.800 0.112 0.000 2.189 175 G HA2 -0.241 3.723 3.960 0.008 0.000 0.267 175 G HA3 -0.241 3.723 3.960 0.008 0.000 0.267 175 G C 0.318 175.264 174.900 0.077 0.000 0.975 175 G CA 0.029 45.176 45.100 0.080 0.000 0.644 175 G HN 0.565 nan 8.290 nan 0.000 0.537 176 Q N -0.161 119.710 119.800 0.118 0.000 2.212 176 Q HA 0.522 4.867 4.340 0.008 0.000 0.238 176 Q C -0.003 176.037 176.000 0.067 0.000 0.955 176 Q CA -0.369 55.462 55.803 0.047 0.000 0.906 176 Q CB 1.236 29.965 28.738 -0.015 0.000 1.215 176 Q HN 0.367 nan 8.270 nan 0.000 0.478 177 K N 1.683 122.050 120.400 -0.055 0.000 2.316 177 K HA 0.300 4.625 4.320 0.008 0.000 0.267 177 K C -1.254 175.290 176.600 -0.093 0.000 1.025 177 K CA -0.168 56.117 56.287 -0.003 0.000 0.896 177 K CB 0.491 32.981 32.500 -0.017 0.000 1.124 177 K HN 0.400 nan 8.250 nan 0.000 0.451 178 Y N 2.725 123.044 120.300 0.031 0.000 2.432 178 Y HA 0.416 4.970 4.550 0.008 0.000 0.322 178 Y C -0.033 175.893 175.900 0.045 0.000 1.246 178 Y CA -0.747 57.374 58.100 0.035 0.000 1.268 178 Y CB 1.240 39.739 38.460 0.066 0.000 1.276 178 Y HN 0.295 nan 8.280 nan 0.000 0.499 179 L N 2.528 123.887 121.223 0.226 0.000 2.349 179 L HA 0.645 4.990 4.340 0.008 0.000 0.278 179 L C -1.123 175.979 176.870 0.386 0.000 0.996 179 L CA -0.753 54.227 54.840 0.232 0.000 0.825 179 L CB 1.812 43.950 42.059 0.132 0.000 1.243 179 L HN 0.349 nan 8.230 nan 0.000 0.412 180 V N 3.824 123.905 119.914 0.279 0.000 2.823 180 V HA 0.635 4.760 4.120 0.008 0.000 0.312 180 V C -1.088 175.058 176.094 0.088 0.000 1.072 180 V CA -0.104 62.317 62.300 0.201 0.000 0.937 180 V CB 2.393 34.305 31.823 0.149 0.000 1.013 180 V HN 0.879 nan 8.190 nan 0.000 0.430 181 Q N 2.382 122.174 119.800 -0.013 0.000 2.418 181 Q HA 0.665 5.009 4.340 0.008 0.000 0.282 181 Q C -1.220 174.868 176.000 0.147 0.000 1.044 181 Q CA -0.726 55.089 55.803 0.020 0.000 0.813 181 Q CB 2.759 31.425 28.738 -0.121 0.000 1.428 181 Q HN 0.938 nan 8.270 nan 0.000 0.402 182 T N -1.426 113.185 114.554 0.095 0.000 2.916 182 T HA 0.814 5.168 4.350 0.008 0.000 0.292 182 T C -0.559 173.932 174.700 -0.348 0.000 1.064 182 T CA -0.875 61.121 62.100 -0.173 0.000 1.011 182 T CB 2.210 70.749 68.868 -0.547 0.000 1.152 182 T HN 0.497 nan 8.240 nan 0.000 0.510 183 R N -0.837 119.357 120.500 -0.509 0.000 2.764 183 R HA 0.766 5.111 4.340 0.008 0.000 0.270 183 R C -1.365 174.826 176.300 -0.182 0.000 1.014 183 R CA -0.864 54.925 56.100 -0.518 0.000 0.904 183 R CB 2.117 31.796 30.300 -1.035 0.000 1.236 183 R HN 1.107 nan 8.270 nan 0.000 0.466 184 C N -0.336 118.907 119.300 -0.096 0.000 2.985 184 C HA 0.677 5.142 4.460 0.008 0.000 0.314 184 C C -1.042 173.800 174.990 -0.246 0.000 1.215 184 C CA -1.104 57.736 59.018 -0.296 0.000 1.414 184 C CB 1.732 29.232 27.740 -0.399 0.000 1.842 184 C HN 0.840 nan 8.230 nan 0.000 0.477 185 K N 2.623 122.703 120.400 -0.533 0.000 2.640 185 K HA 0.492 4.817 4.320 0.008 0.000 0.245 185 K C -2.653 173.633 176.600 -0.524 0.000 0.962 185 K CA -1.103 54.797 56.287 -0.647 0.000 0.896 185 K CB 1.885 33.591 32.500 -1.323 0.000 1.147 185 K HN 0.640 nan 8.250 nan 0.000 0.445 186 P HA -0.073 nan 4.420 nan 0.000 0.270 186 P C 0.033 177.122 177.300 -0.352 0.000 1.221 186 P CA 0.143 63.061 63.100 -0.303 0.000 0.788 186 P CB 0.783 32.346 31.700 -0.227 0.000 0.904 187 D N -0.162 120.044 120.400 -0.324 0.000 2.127 187 D HA -0.181 4.464 4.640 0.008 0.000 0.190 187 D C 0.154 176.066 176.300 -0.647 0.000 1.000 187 D CA 1.777 55.491 54.000 -0.478 0.000 0.839 187 D CB -0.440 40.051 40.800 -0.515 0.000 0.955 187 D HN 0.562 nan 8.370 nan 0.000 0.446 188 H N -1.457 117.437 119.070 -0.293 0.000 2.697 188 H HA 0.648 5.209 4.556 0.008 0.000 0.270 188 H C 0.422 175.503 175.328 -0.411 0.000 1.188 188 H CA -0.079 55.765 56.048 -0.341 0.000 1.322 188 H CB 1.230 30.718 29.762 -0.456 0.000 1.405 188 H HN 0.192 nan 8.280 nan 0.000 0.502 189 G N 0.671 109.238 108.800 -0.387 0.000 2.335 189 G HA2 0.146 4.111 3.960 0.008 0.000 0.291 189 G HA3 0.146 4.111 3.960 0.008 0.000 0.291 189 G C -1.980 172.514 174.900 -0.677 0.000 1.261 189 G CA -0.933 43.821 45.100 -0.576 0.000 0.871 189 G HN 0.229 nan 8.290 nan 0.000 0.491 190 Y N -0.757 119.455 120.300 -0.147 0.000 2.496 190 Y HA 0.640 5.194 4.550 0.008 0.000 0.331 190 Y C 0.544 176.341 175.900 -0.172 0.000 1.140 190 Y CA -0.783 57.231 58.100 -0.144 0.000 1.166 190 Y CB 0.868 39.317 38.460 -0.018 0.000 1.249 190 Y HN 0.656 nan 8.280 nan 0.000 0.479 191 W N 1.205 122.529 121.300 0.040 0.000 2.131 191 W HA 0.207 4.872 4.660 0.008 0.000 0.357 191 W C 0.908 177.360 176.519 -0.112 0.000 1.312 191 W CA 0.335 57.615 57.345 -0.107 0.000 1.334 191 W CB 0.267 29.629 29.460 -0.163 0.000 1.238 191 W HN 0.628 nan 8.180 nan 0.000 0.626 192 S N 0.696 116.463 115.700 0.111 0.000 2.623 192 S HA 0.643 5.118 4.470 0.008 0.000 0.278 192 S C -0.145 174.394 174.600 -0.102 0.000 1.148 192 S CA -0.997 57.195 58.200 -0.013 0.000 1.028 192 S CB 0.662 63.827 63.200 -0.059 0.000 1.145 192 S HN 0.444 nan 8.310 nan 0.000 0.523 193 R N -1.168 119.274 120.500 -0.096 0.000 2.543 193 R HA 0.347 4.691 4.340 0.008 0.000 0.268 193 R C -1.034 175.149 176.300 -0.195 0.000 1.067 193 R CA -0.534 55.503 56.100 -0.105 0.000 1.142 193 R CB 0.357 30.650 30.300 -0.011 0.000 1.110 193 R HN 0.638 nan 8.270 nan 0.000 0.549 194 W N 1.282 122.514 121.300 -0.114 0.000 2.190 194 W HA 0.077 4.742 4.660 0.008 0.000 0.330 194 W C 1.069 177.516 176.519 -0.120 0.000 1.299 194 W CA -0.020 57.225 57.345 -0.167 0.000 1.215 194 W CB 0.717 30.031 29.460 -0.244 0.000 1.147 194 W HN 0.653 nan 8.180 nan 0.000 0.563 195 S N 2.097 117.886 115.700 0.149 0.000 2.625 195 S HA 0.201 4.676 4.470 0.008 0.000 0.258 195 S C 0.092 174.738 174.600 0.077 0.000 1.256 195 S CA -0.728 57.516 58.200 0.075 0.000 0.983 195 S CB 0.427 63.648 63.200 0.035 0.000 1.032 195 S HN 0.475 nan 8.310 nan 0.000 0.572 196 Q N 1.875 121.711 119.800 0.059 0.000 2.286 196 Q HA 0.170 4.515 4.340 0.008 0.000 0.257 196 Q C -0.155 175.884 176.000 0.064 0.000 0.941 196 Q CA -0.109 55.728 55.803 0.058 0.000 0.912 196 Q CB 0.939 29.708 28.738 0.052 0.000 1.192 196 Q HN 0.786 nan 8.270 nan 0.000 0.410 197 E N 1.423 121.665 120.200 0.071 0.000 1.944 197 E HA 0.170 4.525 4.350 0.008 0.000 0.272 197 E C -0.714 175.944 176.600 0.096 0.000 1.195 197 E CA -0.109 56.348 56.400 0.096 0.000 0.926 197 E CB 0.164 29.941 29.700 0.128 0.000 1.051 197 E HN 0.159 nan 8.360 nan 0.000 0.404 198 S N 2.284 118.043 115.700 0.099 0.000 2.565 198 S HA 0.250 4.725 4.470 0.008 0.000 0.276 198 S C 0.039 174.706 174.600 0.111 0.000 1.326 198 S CA -0.555 57.702 58.200 0.095 0.000 1.045 198 S CB 1.057 64.312 63.200 0.093 0.000 0.918 198 S HN 0.471 nan 8.310 nan 0.000 0.505 199 S N 1.179 116.936 115.700 0.096 0.000 2.690 199 S HA 0.785 5.260 4.470 0.008 0.000 0.291 199 S C -0.343 174.321 174.600 0.107 0.000 1.138 199 S CA -0.683 57.579 58.200 0.103 0.000 1.013 199 S CB 1.685 64.927 63.200 0.071 0.000 1.053 199 S HN 0.546 nan 8.310 nan 0.000 0.539 200 V N 0.264 120.256 119.914 0.130 0.000 3.203 200 V HA 0.530 4.654 4.120 0.008 0.000 0.305 200 V C -1.545 174.627 176.094 0.131 0.000 1.361 200 V CA -0.722 61.651 62.300 0.122 0.000 1.066 200 V CB 2.298 34.197 31.823 0.126 0.000 1.085 200 V HN 0.998 nan 8.190 nan 0.000 0.456 201 E N 0.000 120.264 120.200 0.106 0.000 2.725 201 E HA 0.000 4.355 4.350 0.008 0.000 0.291 201 E CA 0.000 56.459 56.400 0.098 0.000 0.976 201 E CB 0.000 29.735 29.700 0.058 0.000 0.812 201 E HN 0.000 nan 8.360 nan 0.000 0.440