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 1ypz_1_F DATA FIRST_RESID 1 DATA SEQUENCE HGKLEQPEIS ISRPRDETAQ ISCKVFIESF RSVTIHWYRQ KPNQGLEFLL DATA SEQUENCE YVLATPTHIF LDKEYKKMEA SKNPSASTSI LTIYSLEEED EAIYYCSYGE DATA SEQUENCE GSSGFHKVFA EGTKLIVIPS DKRLDADISP KPTIFLPSVA ETNLHKTGTY DATA SEQUENCE LcLLEAFFPD VIRVYWKEKD GNTILDSQEG DTLKTNDTYM KFSWLTVPER DATA SEQUENCE AMGKEHRcIV KHENNKGGAD QAIFFPSIKK 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.312 175.328 -0.027 0.000 0.993 1 H CA 0.000 56.078 56.048 0.050 0.000 1.023 1 H CB 0.000 29.800 29.762 0.063 0.000 1.292 2 G N 0.080 108.900 108.800 0.033 0.000 2.384 2 G HA2 0.230 4.190 3.960 -0.000 0.000 0.300 2 G HA3 0.230 4.190 3.960 -0.000 0.000 0.300 2 G C -0.116 174.629 174.900 -0.257 0.000 1.582 2 G CA -0.506 44.427 45.100 -0.278 0.000 0.875 2 G HN -0.075 nan 8.290 nan 0.000 0.628 3 K N -0.856 119.392 120.400 -0.253 0.000 2.399 3 K HA 0.370 4.690 4.320 -0.000 0.000 0.196 3 K C -0.224 176.279 176.600 -0.162 0.000 1.117 3 K CA 0.163 56.389 56.287 -0.100 0.000 0.965 3 K CB 0.836 33.351 32.500 0.026 0.000 0.983 3 K HN 0.808 nan 8.250 nan 0.000 0.531 4 L N 1.212 122.270 121.223 -0.276 0.000 4.057 4 L HA 0.115 4.455 4.340 -0.000 0.000 0.264 4 L C -2.138 174.612 176.870 -0.200 0.000 1.024 4 L CA -0.054 54.671 54.840 -0.192 0.000 1.268 4 L CB 0.739 42.804 42.059 0.010 0.000 2.019 4 L HN 0.211 nan 8.230 nan 0.000 0.637 5 E N 3.100 123.146 120.200 -0.257 0.000 2.390 5 E HA 0.664 5.014 4.350 -0.000 0.000 0.277 5 E C -1.603 174.935 176.600 -0.103 0.000 0.939 5 E CA -1.038 55.255 56.400 -0.178 0.000 0.769 5 E CB 1.952 31.506 29.700 -0.243 0.000 1.251 5 E HN 0.596 nan 8.360 nan 0.000 0.450 6 Q N 1.609 121.366 119.800 -0.071 0.000 2.235 6 Q HA 0.307 4.647 4.340 -0.000 0.000 0.256 6 Q C -2.000 173.983 176.000 -0.028 0.000 0.951 6 Q CA -1.934 53.849 55.803 -0.034 0.000 0.890 6 Q CB 1.536 30.253 28.738 -0.036 0.000 1.279 6 Q HN 0.449 nan 8.270 nan 0.000 0.444 7 P HA -0.168 nan 4.420 nan 0.000 0.198 7 P C -0.729 176.560 177.300 -0.019 0.000 1.020 7 P CA 0.780 63.881 63.100 0.001 0.000 0.835 7 P CB 0.191 31.903 31.700 0.020 0.000 0.659 8 E N -0.444 119.746 120.200 -0.017 0.000 2.390 8 E HA 0.110 4.460 4.350 -0.000 0.000 0.261 8 E C 1.079 177.648 176.600 -0.052 0.000 1.076 8 E CA -0.085 56.293 56.400 -0.037 0.000 0.905 8 E CB 0.420 30.099 29.700 -0.035 0.000 0.984 8 E HN 0.306 nan 8.360 nan 0.000 0.427 9 I N -1.797 118.726 120.570 -0.078 0.000 3.645 9 I HA 0.102 4.272 4.170 -0.000 0.000 0.300 9 I C 0.352 176.409 176.117 -0.100 0.000 1.260 9 I CA -0.207 61.036 61.300 -0.095 0.000 1.365 9 I CB 0.369 38.305 38.000 -0.106 0.000 1.077 9 I HN 0.225 nan 8.210 nan 0.000 0.439 10 S N 0.777 116.412 115.700 -0.109 0.000 2.540 10 S HA 0.726 5.196 4.470 -0.000 0.000 0.275 10 S C -0.979 173.573 174.600 -0.079 0.000 1.123 10 S CA -0.632 57.504 58.200 -0.106 0.000 0.907 10 S CB 2.439 65.534 63.200 -0.175 0.000 1.081 10 S HN 0.198 nan 8.310 nan 0.000 0.476 11 I N 2.068 122.613 120.570 -0.040 0.000 2.500 11 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 11 I C -0.862 175.262 176.117 0.012 0.000 1.063 11 I CA -0.354 60.933 61.300 -0.022 0.000 1.062 11 I CB 2.322 40.303 38.000 -0.032 0.000 1.223 11 I HN 0.750 nan 8.210 nan 0.000 0.435 12 S N 6.841 122.569 115.700 0.046 0.000 2.532 12 S HA 0.567 5.037 4.470 -0.000 0.000 0.318 12 S C -0.454 174.185 174.600 0.064 0.000 1.083 12 S CA -0.866 57.398 58.200 0.106 0.000 1.131 12 S CB 0.489 63.836 63.200 0.245 0.000 0.973 12 S HN 0.398 nan 8.310 nan 0.000 0.468 13 R N 1.915 122.436 120.500 0.036 0.000 2.744 13 R HA 0.531 4.871 4.340 -0.000 0.000 0.279 13 R C -3.149 173.158 176.300 0.011 0.000 0.977 13 R CA -2.649 53.456 56.100 0.008 0.000 0.906 13 R CB 0.274 30.559 30.300 -0.024 0.000 1.197 13 R HN 0.265 nan 8.270 nan 0.000 0.463 14 P HA -0.111 nan 4.420 nan 0.000 0.269 14 P C -0.139 177.165 177.300 0.006 0.000 1.185 14 P CA 0.277 63.379 63.100 0.003 0.000 0.769 14 P CB 0.528 32.225 31.700 -0.005 0.000 0.809 15 R N 2.478 122.985 120.500 0.012 0.000 2.543 15 R HA 0.024 4.364 4.340 -0.000 0.000 0.277 15 R C -0.351 175.956 176.300 0.011 0.000 1.074 15 R CA -0.037 56.073 56.100 0.016 0.000 1.076 15 R CB -0.193 30.119 30.300 0.020 0.000 0.993 15 R HN 0.542 nan 8.270 nan 0.000 0.459 16 D N 2.180 122.589 120.400 0.015 0.000 2.697 16 D HA -0.158 4.482 4.640 -0.000 0.000 0.238 16 D C -0.847 175.460 176.300 0.012 0.000 1.152 16 D CA 1.356 55.365 54.000 0.016 0.000 0.666 16 D CB -0.347 40.461 40.800 0.014 0.000 1.037 16 D HN 0.563 nan 8.370 nan 0.000 0.423 17 E N -1.233 118.970 120.200 0.005 0.000 2.460 17 E HA 0.463 4.813 4.350 -0.000 0.000 0.277 17 E C -0.138 176.443 176.600 -0.032 0.000 1.010 17 E CA -0.587 55.810 56.400 -0.006 0.000 0.838 17 E CB 0.911 30.602 29.700 -0.015 0.000 1.448 17 E HN -0.090 nan 8.360 nan 0.000 0.462 18 T N 0.604 115.120 114.554 -0.063 0.000 2.837 18 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 18 T C -0.834 173.753 174.700 -0.188 0.000 0.984 18 T CA -0.361 61.638 62.100 -0.168 0.000 1.049 18 T CB 0.790 69.540 68.868 -0.196 0.000 0.947 18 T HN 0.449 nan 8.240 nan 0.000 0.472 19 A N 3.911 126.574 122.820 -0.262 0.000 2.353 19 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 19 A C -0.591 176.812 177.584 -0.301 0.000 1.089 19 A CA -0.890 51.011 52.037 -0.228 0.000 0.736 19 A CB 0.991 19.879 19.000 -0.188 0.000 1.195 19 A HN 0.806 nan 8.150 nan 0.000 0.447 20 Q N 3.029 122.684 119.800 -0.241 0.000 2.330 20 Q HA 0.771 5.111 4.340 -0.000 0.000 0.269 20 Q C -1.270 174.634 176.000 -0.159 0.000 1.022 20 Q CA -0.568 55.087 55.803 -0.247 0.000 0.796 20 Q CB 1.575 30.185 28.738 -0.213 0.000 1.271 20 Q HN 0.615 nan 8.270 nan 0.000 0.450 21 I N 1.966 122.440 120.570 -0.161 0.000 2.797 21 I HA 0.468 4.638 4.170 -0.000 0.000 0.310 21 I C 0.129 176.341 176.117 0.158 0.000 0.990 21 I CA -0.766 60.541 61.300 0.011 0.000 1.228 21 I CB 1.842 39.900 38.000 0.096 0.000 1.406 21 I HN 0.907 nan 8.210 nan 0.000 0.534 22 S N 2.280 118.112 115.700 0.221 0.000 2.595 22 S HA 0.614 5.084 4.470 -0.000 0.000 0.281 22 S C -1.003 173.725 174.600 0.214 0.000 1.117 22 S CA -0.784 57.559 58.200 0.238 0.000 0.873 22 S CB 1.965 65.241 63.200 0.126 0.000 1.108 22 S HN 0.844 nan 8.310 nan 0.000 0.477 23 C N 2.631 122.045 119.300 0.189 0.000 3.027 23 C HA 0.510 4.970 4.460 -0.000 0.000 0.350 23 C C -0.400 174.654 174.990 0.106 0.000 1.042 23 C CA -0.538 58.529 59.018 0.081 0.000 1.350 23 C CB -0.500 27.208 27.740 -0.053 0.000 1.809 23 C HN 1.055 nan 8.230 nan 0.000 0.513 24 K N 3.794 124.261 120.400 0.111 0.000 2.466 24 K HA 0.258 4.578 4.320 -0.000 0.000 0.278 24 K C 0.074 176.820 176.600 0.243 0.000 1.048 24 K CA 0.362 56.768 56.287 0.199 0.000 1.088 24 K CB 0.563 33.244 32.500 0.301 0.000 0.884 24 K HN 0.673 nan 8.250 nan 0.000 0.478 25 V N 5.127 125.191 119.914 0.249 0.000 2.617 25 V HA 0.268 4.388 4.120 -0.000 0.000 0.298 25 V C -0.136 176.191 176.094 0.389 0.000 1.048 25 V CA -0.446 62.004 62.300 0.250 0.000 0.964 25 V CB 1.050 33.043 31.823 0.283 0.000 1.004 25 V HN 0.565 nan 8.190 nan 0.000 0.466 26 F N 4.055 123.925 119.950 -0.134 0.000 2.623 26 F HA 0.568 5.095 4.527 -0.000 0.000 0.361 26 F C -0.110 175.604 175.800 -0.144 0.000 1.469 26 F CA -0.688 57.228 58.000 -0.140 0.000 1.126 26 F CB 0.287 39.229 39.000 -0.096 0.000 1.221 26 F HN 0.191 nan 8.300 nan 0.000 0.536 27 I N 0.221 120.796 120.570 0.009 0.000 2.500 27 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 27 I C 1.025 177.156 176.117 0.023 0.000 1.063 27 I CA -0.594 60.696 61.300 -0.017 0.000 1.062 27 I CB 2.067 40.008 38.000 -0.099 0.000 1.223 27 I HN -0.083 nan 8.210 nan 0.000 0.435 28 E N 1.900 122.098 120.200 -0.005 0.000 2.130 28 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 28 E C 1.948 178.594 176.600 0.076 0.000 0.998 28 E CA 1.368 57.775 56.400 0.011 0.000 0.806 28 E CB 0.030 29.723 29.700 -0.012 0.000 0.738 28 E HN 0.660 nan 8.360 nan 0.000 0.459 29 S N 0.090 115.827 115.700 0.061 0.000 2.571 29 S HA -0.159 4.311 4.470 -0.000 0.000 0.245 29 S C 1.394 176.051 174.600 0.095 0.000 0.976 29 S CA 0.220 58.454 58.200 0.057 0.000 0.954 29 S CB -0.581 62.636 63.200 0.027 0.000 0.756 29 S HN 0.220 nan 8.310 nan 0.000 0.535 30 F N 3.515 123.436 119.950 -0.049 0.000 2.180 30 F HA -0.388 4.139 4.527 -0.000 0.000 0.286 30 F C 2.189 177.969 175.800 -0.033 0.000 1.130 30 F CA 2.666 60.639 58.000 -0.045 0.000 1.318 30 F CB -0.865 38.110 39.000 -0.041 0.000 0.910 30 F HN 0.266 nan 8.300 nan 0.000 0.528 31 R N -0.278 120.219 120.500 -0.006 0.000 2.178 31 R HA -0.159 4.181 4.340 -0.000 0.000 0.257 31 R C 1.453 177.662 176.300 -0.152 0.000 1.163 31 R CA 1.587 57.616 56.100 -0.118 0.000 0.981 31 R CB -1.888 28.406 30.300 -0.010 0.000 0.878 31 R HN 0.316 nan 8.270 nan 0.000 0.454 32 S N 0.759 116.404 115.700 -0.091 0.000 2.438 32 S HA 0.337 4.807 4.470 -0.000 0.000 0.227 32 S C -0.064 174.493 174.600 -0.073 0.000 1.265 32 S CA -0.510 57.644 58.200 -0.077 0.000 1.265 32 S CB 0.588 63.767 63.200 -0.035 0.000 0.987 32 S HN -0.087 nan 8.310 nan 0.000 0.502 33 V N 1.094 120.929 119.914 -0.131 0.000 3.181 33 V HA 0.717 4.837 4.120 -0.000 0.000 0.314 33 V C -0.052 175.972 176.094 -0.116 0.000 1.173 33 V CA -0.973 61.270 62.300 -0.096 0.000 1.052 33 V CB 2.142 33.903 31.823 -0.103 0.000 1.123 33 V HN 0.482 nan 8.190 nan 0.000 0.454 34 T N 0.073 114.577 114.554 -0.083 0.000 2.937 34 T HA 0.701 5.051 4.350 -0.000 0.000 0.297 34 T C -0.894 173.632 174.700 -0.289 0.000 0.991 34 T CA -0.184 61.840 62.100 -0.128 0.000 0.990 34 T CB 1.079 69.951 68.868 0.006 0.000 0.991 34 T HN 0.379 nan 8.240 nan 0.000 0.440 35 I N 4.170 124.592 120.570 -0.247 0.000 2.354 35 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 35 I C 0.006 175.986 176.117 -0.230 0.000 0.989 35 I CA -0.932 60.225 61.300 -0.238 0.000 1.188 35 I CB 0.954 38.930 38.000 -0.040 0.000 1.342 35 I HN 0.624 nan 8.210 nan 0.000 0.457 36 H N 4.594 123.690 119.070 0.044 0.000 2.479 36 H HA 0.301 4.857 4.556 -0.000 0.000 0.335 36 H C -1.441 173.734 175.328 -0.255 0.000 1.142 36 H CA -0.594 55.438 56.048 -0.027 0.000 1.234 36 H CB 1.287 31.061 29.762 0.019 0.000 1.503 36 H HN 0.500 nan 8.280 nan 0.000 0.510 37 W N 2.355 123.473 121.300 -0.302 0.000 2.554 37 W HA 0.326 4.986 4.660 -0.000 0.000 0.324 37 W C -1.094 175.138 176.519 -0.478 0.000 1.018 37 W CA -0.464 56.739 57.345 -0.237 0.000 1.243 37 W CB 0.797 30.180 29.460 -0.129 0.000 1.345 37 W HN 0.449 nan 8.180 nan 0.000 0.441 38 Y N 1.544 122.005 120.300 0.268 0.000 2.587 38 Y HA 0.694 5.244 4.550 -0.000 0.000 0.337 38 Y C 0.366 176.403 175.900 0.229 0.000 1.065 38 Y CA -1.588 56.628 58.100 0.194 0.000 1.126 38 Y CB 1.764 40.344 38.460 0.200 0.000 1.279 38 Y HN 0.258 nan 8.280 nan 0.000 0.489 39 R N 1.011 121.660 120.500 0.248 0.000 2.892 39 R HA 0.575 4.915 4.340 -0.000 0.000 0.265 39 R C -1.659 174.630 176.300 -0.018 0.000 1.025 39 R CA -0.839 55.221 56.100 -0.067 0.000 0.982 39 R CB 2.219 32.381 30.300 -0.229 0.000 1.185 39 R HN 0.875 nan 8.270 nan 0.000 0.484 40 Q N 1.921 121.666 119.800 -0.092 0.000 2.309 40 Q HA 0.333 4.673 4.340 -0.000 0.000 0.273 40 Q C -1.669 174.306 176.000 -0.041 0.000 1.040 40 Q CA -0.727 55.057 55.803 -0.032 0.000 0.834 40 Q CB 2.170 30.926 28.738 0.030 0.000 1.345 40 Q HN 0.495 nan 8.270 nan 0.000 0.414 41 K N 2.871 123.259 120.400 -0.021 0.000 2.166 41 K HA 0.498 4.818 4.320 -0.000 0.000 0.245 41 K C -2.525 174.076 176.600 0.001 0.000 0.967 41 K CA -2.169 54.115 56.287 -0.005 0.000 0.863 41 K CB 1.331 33.834 32.500 0.006 0.000 1.107 41 K HN 0.411 nan 8.250 nan 0.000 0.436 42 P HA -0.208 nan 4.420 nan 0.000 0.241 42 P C -1.250 176.050 177.300 0.000 0.000 1.093 42 P CA 0.842 63.947 63.100 0.008 0.000 0.843 42 P CB -0.189 31.520 31.700 0.016 0.000 0.760 43 N N 2.509 121.204 118.700 -0.008 0.000 2.586 43 N HA -0.220 4.520 4.740 -0.000 0.000 0.282 43 N C 0.483 175.980 175.510 -0.022 0.000 1.171 43 N CA 0.881 53.920 53.050 -0.018 0.000 0.733 43 N CB -0.629 37.850 38.487 -0.013 0.000 0.910 43 N HN 0.648 nan 8.380 nan 0.000 0.548 44 Q N -0.444 119.337 119.800 -0.033 0.000 2.353 44 Q HA 0.244 4.584 4.340 -0.000 0.000 0.226 44 Q C 0.420 176.387 176.000 -0.054 0.000 0.741 44 Q CA 0.637 56.421 55.803 -0.033 0.000 0.934 44 Q CB 1.046 29.773 28.738 -0.018 0.000 1.292 44 Q HN 0.679 nan 8.270 nan 0.000 0.481 45 G N 1.344 110.097 108.800 -0.079 0.000 2.674 45 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 45 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 45 G C -1.062 173.761 174.900 -0.129 0.000 1.195 45 G CA -0.717 44.308 45.100 -0.125 0.000 0.776 45 G HN 0.076 nan 8.290 nan 0.000 0.654 46 L N 1.063 122.151 121.223 -0.225 0.000 2.578 46 L HA 0.266 4.606 4.340 -0.000 0.000 0.279 46 L C 0.946 177.806 176.870 -0.017 0.000 1.227 46 L CA 1.038 55.760 54.840 -0.196 0.000 0.900 46 L CB 0.769 42.556 42.059 -0.453 0.000 1.144 46 L HN 0.885 nan 8.230 nan 0.000 0.496 47 E N 3.286 123.570 120.200 0.140 0.000 2.210 47 E HA 0.278 4.628 4.350 -0.000 0.000 0.266 47 E C -1.011 175.858 176.600 0.449 0.000 0.883 47 E CA -0.749 55.794 56.400 0.238 0.000 0.761 47 E CB 1.427 31.210 29.700 0.137 0.000 1.156 47 E HN 0.318 nan 8.360 nan 0.000 0.412 48 F N 4.614 124.788 119.950 0.373 0.000 2.496 48 F HA 0.171 4.698 4.527 0.000 0.000 0.344 48 F C 0.021 175.867 175.800 0.077 0.000 1.155 48 F CA 0.297 58.405 58.000 0.179 0.000 1.302 48 F CB 0.568 39.614 39.000 0.076 0.000 1.159 48 F HN 0.556 nan 8.300 nan 0.000 0.595 49 L N 2.860 123.633 121.223 -0.750 0.000 2.775 49 L HA 0.392 4.732 4.340 -0.000 0.000 0.175 49 L C -0.771 175.864 176.870 -0.392 0.000 1.110 49 L CA -0.106 54.540 54.840 -0.323 0.000 0.862 49 L CB 0.294 42.293 42.059 -0.101 0.000 1.381 49 L HN 0.499 nan 8.230 nan 0.000 0.499 50 L N -1.491 119.333 121.223 -0.666 0.000 2.775 50 L HA 0.300 4.640 4.340 -0.000 0.000 0.263 50 L C -1.498 175.438 176.870 0.110 0.000 1.017 50 L CA -0.793 53.996 54.840 -0.084 0.000 0.891 50 L CB 2.080 44.182 42.059 0.072 0.000 1.482 50 L HN 0.029 nan 8.230 nan 0.000 0.410 51 Y N -1.083 119.340 120.300 0.205 0.000 2.468 51 Y HA 0.891 5.441 4.550 -0.000 0.000 0.342 51 Y C -0.834 175.163 175.900 0.161 0.000 1.021 51 Y CA -1.564 56.697 58.100 0.267 0.000 1.079 51 Y CB 1.692 40.405 38.460 0.422 0.000 1.226 51 Y HN 0.151 nan 8.280 nan 0.000 0.460 52 V N 5.024 125.028 119.914 0.150 0.000 2.328 52 V HA 0.156 4.276 4.120 -0.000 0.000 0.278 52 V C 0.218 176.219 176.094 -0.155 0.000 1.021 52 V CA -0.754 61.543 62.300 -0.006 0.000 0.838 52 V CB 0.409 32.289 31.823 0.096 0.000 0.999 52 V HN 0.640 nan 8.190 nan 0.000 0.447 53 L N 3.419 124.474 121.223 -0.279 0.000 2.435 53 L HA 0.259 4.599 4.340 -0.000 0.000 0.258 53 L C 1.297 178.033 176.870 -0.223 0.000 1.257 53 L CA 0.608 55.282 54.840 -0.276 0.000 0.823 53 L CB -0.060 41.820 42.059 -0.299 0.000 1.111 53 L HN 0.808 nan 8.230 nan 0.000 0.543 54 A N 0.872 123.577 122.820 -0.191 0.000 2.541 54 A HA 0.462 4.782 4.320 -0.000 0.000 0.293 54 A C 0.508 177.957 177.584 -0.225 0.000 1.307 54 A CA 0.546 52.464 52.037 -0.198 0.000 0.978 54 A CB -1.375 17.546 19.000 -0.133 0.000 1.111 54 A HN 0.889 nan 8.150 nan 0.000 0.535 55 T N 0.952 115.322 114.554 -0.306 0.000 0.541 55 T HA -0.166 4.184 4.350 -0.000 0.000 0.774 55 T C -1.671 172.870 174.700 -0.265 0.000 0.992 55 T CA -0.093 61.846 62.100 -0.269 0.000 4.077 55 T CB -2.182 66.581 68.868 -0.175 0.000 2.303 55 T HN 0.464 nan 8.240 nan 0.000 0.398 56 P HA -0.139 nan 4.420 nan 0.000 0.223 56 P C 0.898 177.802 177.300 -0.659 0.000 1.212 56 P CA 2.315 64.999 63.100 -0.694 0.000 0.901 56 P CB -0.557 30.865 31.700 -0.463 0.000 0.588 57 T N -2.851 111.368 114.554 -0.558 0.000 4.096 57 T HA -0.181 4.169 4.350 -0.000 0.000 0.343 57 T C -0.042 174.520 174.700 -0.230 0.000 0.756 57 T CA 0.454 62.390 62.100 -0.273 0.000 1.914 57 T CB -2.606 66.144 68.868 -0.197 0.000 1.873 57 T HN 0.370 nan 8.240 nan 0.000 0.850 58 H N -0.270 118.814 119.070 0.024 0.000 3.177 58 H HA 0.119 4.675 4.556 0.000 0.000 0.313 58 H C 0.957 176.354 175.328 0.115 0.000 0.983 58 H CA 0.620 56.710 56.048 0.071 0.000 1.358 58 H CB 0.277 30.108 29.762 0.114 0.000 1.294 58 H HN 0.484 nan 8.280 nan 0.000 0.587 59 I N 3.269 123.955 120.570 0.193 0.000 2.693 59 I HA 0.421 4.591 4.170 -0.000 0.000 0.303 59 I C -0.137 176.082 176.117 0.171 0.000 1.025 59 I CA -0.736 60.588 61.300 0.040 0.000 1.086 59 I CB 1.507 39.516 38.000 0.015 0.000 1.268 59 I HN 0.438 nan 8.210 nan 0.000 0.440 60 F N 2.009 122.012 119.950 0.089 0.000 2.831 60 F HA 0.720 5.247 4.527 0.000 0.000 0.318 60 F C -1.820 174.021 175.800 0.067 0.000 1.174 60 F CA -1.203 56.833 58.000 0.059 0.000 0.918 60 F CB 1.123 40.148 39.000 0.042 0.000 1.364 60 F HN 0.057 nan 8.300 nan 0.000 0.475 61 L N 2.255 123.676 121.223 0.331 0.000 2.353 61 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 61 L C -1.243 175.761 176.870 0.223 0.000 1.003 61 L CA -0.534 54.426 54.840 0.200 0.000 0.862 61 L CB 1.060 43.201 42.059 0.136 0.000 1.221 61 L HN 0.504 nan 8.230 nan 0.000 0.430 62 D N 3.522 124.059 120.400 0.228 0.000 2.255 62 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 62 D C 0.110 176.481 176.300 0.118 0.000 1.078 62 D CA -0.264 53.838 54.000 0.171 0.000 0.896 62 D CB 1.757 42.688 40.800 0.219 0.000 1.194 62 D HN 0.407 nan 8.370 nan 0.000 0.429 63 K N 1.223 121.674 120.400 0.084 0.000 2.526 63 K HA 0.282 4.602 4.320 -0.000 0.000 0.214 63 K C -0.490 176.157 176.600 0.078 0.000 1.088 63 K CA -0.550 55.783 56.287 0.075 0.000 1.058 63 K CB 0.385 32.921 32.500 0.061 0.000 1.653 63 K HN 0.319 nan 8.250 nan 0.000 0.521 64 E N 1.579 121.841 120.200 0.104 0.000 2.305 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.242 64 E C -1.332 175.387 176.600 0.198 0.000 1.143 64 E CA 0.349 56.824 56.400 0.125 0.000 0.716 64 E CB -1.391 28.362 29.700 0.089 0.000 1.255 64 E HN 0.689 nan 8.360 nan 0.000 0.391 65 Y N -0.764 119.562 120.300 0.043 0.000 3.038 65 Y HA -0.223 4.327 4.550 -0.000 0.000 0.176 65 Y C -0.706 175.203 175.900 0.016 0.000 1.628 65 Y CA 1.675 59.797 58.100 0.037 0.000 1.020 65 Y CB -0.638 37.838 38.460 0.027 0.000 1.423 65 Y HN 0.361 nan 8.280 nan 0.000 0.418 66 K N 2.350 122.655 120.400 -0.159 0.000 2.604 66 K HA 0.295 4.615 4.320 -0.000 0.000 0.313 66 K C -1.093 175.443 176.600 -0.108 0.000 1.206 66 K CA -0.170 56.003 56.287 -0.190 0.000 1.059 66 K CB 0.512 32.960 32.500 -0.088 0.000 1.363 66 K HN 0.333 nan 8.250 nan 0.000 0.494 67 K N 3.554 123.851 120.400 -0.172 0.000 2.382 67 K HA 0.169 4.489 4.320 -0.000 0.000 0.275 67 K C 0.513 177.094 176.600 -0.031 0.000 1.009 67 K CA -0.483 55.753 56.287 -0.085 0.000 0.970 67 K CB 0.757 33.122 32.500 -0.225 0.000 0.934 67 K HN 0.383 nan 8.250 nan 0.000 0.479 68 M N 0.977 120.631 119.600 0.090 0.000 2.657 68 M HA 0.046 4.526 4.480 -0.000 0.000 0.262 68 M C -0.259 176.175 176.300 0.222 0.000 1.213 68 M CA 1.309 56.694 55.300 0.142 0.000 1.182 68 M CB -0.219 32.447 32.600 0.109 0.000 1.303 68 M HN 0.982 nan 8.290 nan 0.000 0.501 69 E N -0.900 119.428 120.200 0.213 0.000 2.439 69 E HA 0.677 5.027 4.350 -0.000 0.000 0.279 69 E C -1.558 175.158 176.600 0.194 0.000 1.077 69 E CA -1.133 55.373 56.400 0.177 0.000 0.849 69 E CB 1.434 31.133 29.700 -0.002 0.000 1.408 69 E HN 0.017 nan 8.360 nan 0.000 0.457 70 A N 0.854 123.718 122.820 0.074 0.000 2.480 70 A HA 0.531 4.851 4.320 -0.000 0.000 0.289 70 A C -0.716 176.825 177.584 -0.071 0.000 1.044 70 A CA -0.380 51.719 52.037 0.103 0.000 0.761 70 A CB 1.430 20.546 19.000 0.192 0.000 1.289 70 A HN 0.799 nan 8.150 nan 0.000 0.401 71 S N 2.283 117.940 115.700 -0.071 0.000 2.565 71 S HA 0.722 5.192 4.470 -0.000 0.000 0.274 71 S C -0.195 174.461 174.600 0.094 0.000 1.309 71 S CA -0.225 57.906 58.200 -0.114 0.000 1.043 71 S CB 0.831 64.013 63.200 -0.031 0.000 0.939 71 S HN 0.690 nan 8.310 nan 0.000 0.504 72 K N 1.162 121.641 120.400 0.132 0.000 2.466 72 K HA 0.496 4.816 4.320 -0.000 0.000 0.260 72 K C -1.272 175.475 176.600 0.245 0.000 1.011 72 K CA -1.012 55.413 56.287 0.230 0.000 0.871 72 K CB 1.311 33.834 32.500 0.039 0.000 1.404 72 K HN 0.588 nan 8.250 nan 0.000 0.450 73 N N 1.449 120.312 118.700 0.271 0.000 2.751 73 N HA 0.300 5.040 4.740 -0.000 0.000 0.238 73 N C -3.019 172.619 175.510 0.212 0.000 1.351 73 N CA -1.263 51.898 53.050 0.185 0.000 0.751 73 N CB 1.028 39.507 38.487 -0.013 0.000 1.342 73 N HN 0.232 nan 8.380 nan 0.000 0.540 74 P HA 0.260 nan 4.420 nan 0.000 0.297 74 P C 0.986 178.448 177.300 0.270 0.000 1.307 74 P CA -0.381 62.851 63.100 0.220 0.000 0.773 74 P CB 0.632 32.417 31.700 0.142 0.000 1.265 75 S N -0.146 115.649 115.700 0.159 0.000 2.372 75 S HA -0.235 4.235 4.470 -0.000 0.000 0.227 75 S C 1.622 176.224 174.600 0.003 0.000 1.044 75 S CA 1.433 59.690 58.200 0.095 0.000 1.050 75 S CB -1.798 61.429 63.200 0.046 0.000 0.901 75 S HN 0.487 nan 8.310 nan 0.000 0.447 76 A N 1.700 124.520 122.820 -0.001 0.000 2.081 76 A HA 0.385 4.705 4.320 -0.000 0.000 0.213 76 A C 1.110 178.596 177.584 -0.163 0.000 1.374 76 A CA 0.751 52.748 52.037 -0.067 0.000 1.203 76 A CB -1.884 17.106 19.000 -0.017 0.000 0.786 76 A HN 1.662 nan 8.150 nan 0.000 0.535 77 S N -1.755 113.714 115.700 -0.386 0.000 3.317 77 S HA -0.155 4.315 4.470 -0.000 0.000 0.358 77 S C 0.085 174.480 174.600 -0.342 0.000 0.945 77 S CA 0.990 58.557 58.200 -1.055 0.000 1.279 77 S CB -2.385 60.210 63.200 -1.008 0.000 0.905 77 S HN 1.890 nan 8.310 nan 0.000 0.507 78 T N -0.586 114.065 114.554 0.162 0.000 2.802 78 T HA 0.673 5.023 4.350 -0.000 0.000 0.311 78 T C -0.531 174.383 174.700 0.357 0.000 1.405 78 T CA 0.096 62.353 62.100 0.262 0.000 1.016 78 T CB 1.638 70.601 68.868 0.159 0.000 1.352 78 T HN 1.543 nan 8.240 nan 0.000 0.498 79 S N 1.622 117.511 115.700 0.316 0.000 2.739 79 S HA 0.913 5.383 4.470 -0.000 0.000 0.306 79 S C -0.979 173.843 174.600 0.371 0.000 1.115 79 S CA -0.672 57.732 58.200 0.340 0.000 0.985 79 S CB 1.102 64.537 63.200 0.392 0.000 1.133 79 S HN 0.743 nan 8.310 nan 0.000 0.541 80 I N 0.895 121.663 120.570 0.330 0.000 2.680 80 I HA 0.380 4.550 4.170 -0.000 0.000 0.291 80 I C -1.682 174.342 176.117 -0.156 0.000 1.244 80 I CA -0.569 60.836 61.300 0.175 0.000 1.042 80 I CB 2.168 40.207 38.000 0.065 0.000 1.277 80 I HN 0.619 nan 8.210 nan 0.000 0.423 81 L N 5.971 126.895 121.223 -0.499 0.000 2.280 81 L HA 0.567 4.907 4.340 -0.000 0.000 0.287 81 L C -0.191 176.365 176.870 -0.523 0.000 1.023 81 L CA 0.261 54.564 54.840 -0.896 0.000 0.819 81 L CB 1.505 42.451 42.059 -1.856 0.000 1.212 81 L HN 0.560 nan 8.230 nan 0.000 0.420 82 T N 5.369 119.674 114.554 -0.414 0.000 2.934 82 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 82 T C -0.372 174.031 174.700 -0.495 0.000 1.005 82 T CA -0.261 61.562 62.100 -0.462 0.000 1.041 82 T CB 1.252 69.823 68.868 -0.495 0.000 1.042 82 T HN 0.395 nan 8.240 nan 0.000 0.505 83 I N 2.257 122.458 120.570 -0.615 0.000 2.563 83 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 83 I C -1.350 174.503 176.117 -0.440 0.000 1.123 83 I CA -0.808 60.248 61.300 -0.408 0.000 1.059 83 I CB 1.222 39.033 38.000 -0.315 0.000 1.229 83 I HN 0.597 nan 8.210 nan 0.000 0.442 84 Y N 2.685 122.935 120.300 -0.084 0.000 2.568 84 Y HA 0.439 4.989 4.550 -0.000 0.000 0.327 84 Y C 1.064 176.936 175.900 -0.048 0.000 1.163 84 Y CA -1.514 56.545 58.100 -0.069 0.000 1.219 84 Y CB 1.061 39.475 38.460 -0.077 0.000 1.308 84 Y HN 0.586 nan 8.280 nan 0.000 0.503 85 S N -0.150 115.629 115.700 0.132 0.000 3.527 85 S HA -0.199 4.271 4.470 -0.000 0.000 0.409 85 S C -0.580 174.048 174.600 0.047 0.000 0.900 85 S CA -0.142 58.099 58.200 0.069 0.000 1.320 85 S CB -2.164 61.073 63.200 0.061 0.000 0.915 85 S HN 0.587 nan 8.310 nan 0.000 0.575 86 L N 1.394 122.633 121.223 0.027 0.000 2.416 86 L HA 0.391 4.731 4.340 -0.000 0.000 0.272 86 L C 0.857 177.746 176.870 0.031 0.000 1.161 86 L CA 0.648 55.499 54.840 0.019 0.000 0.845 86 L CB 0.687 42.745 42.059 -0.001 0.000 1.119 86 L HN 0.584 nan 8.230 nan 0.000 0.464 87 E N 0.918 121.143 120.200 0.041 0.000 2.449 87 E HA 0.085 4.435 4.350 -0.000 0.000 0.278 87 E C -0.226 176.409 176.600 0.058 0.000 0.992 87 E CA -0.674 55.755 56.400 0.047 0.000 0.807 87 E CB 1.945 31.674 29.700 0.048 0.000 1.350 87 E HN 0.473 nan 8.360 nan 0.000 0.462 88 E N 1.208 121.443 120.200 0.058 0.000 2.012 88 E HA -0.192 4.158 4.350 -0.000 0.000 0.197 88 E C 0.469 177.112 176.600 0.072 0.000 1.007 88 E CA 1.652 58.091 56.400 0.066 0.000 0.816 88 E CB 0.081 29.817 29.700 0.060 0.000 0.762 88 E HN 0.442 nan 8.360 nan 0.000 0.451 89 E N 0.229 120.469 120.200 0.066 0.000 2.413 89 E HA -0.117 4.233 4.350 -0.000 0.000 0.204 89 E C -0.004 176.649 176.600 0.087 0.000 1.275 89 E CA 0.208 56.650 56.400 0.069 0.000 1.090 89 E CB -0.101 29.634 29.700 0.058 0.000 1.145 89 E HN 0.256 nan 8.360 nan 0.000 0.472 90 D N 0.219 120.682 120.400 0.105 0.000 2.525 90 D HA -0.021 4.619 4.640 -0.000 0.000 0.231 90 D C -0.167 176.254 176.300 0.201 0.000 1.216 90 D CA -0.001 54.087 54.000 0.147 0.000 0.813 90 D CB 0.637 41.502 40.800 0.109 0.000 1.108 90 D HN 0.156 nan 8.370 nan 0.000 0.524 91 E N 0.793 121.085 120.200 0.153 0.000 2.167 91 E HA 0.522 4.872 4.350 -0.000 0.000 0.284 91 E C -0.694 175.997 176.600 0.151 0.000 1.016 91 E CA -0.279 56.219 56.400 0.163 0.000 0.817 91 E CB 1.047 30.813 29.700 0.110 0.000 1.080 91 E HN 0.137 nan 8.360 nan 0.000 0.397 92 A N 4.375 127.318 122.820 0.205 0.000 4.028 92 A HA 0.446 4.766 4.320 -0.000 0.000 0.281 92 A C -1.488 176.145 177.584 0.081 0.000 1.061 92 A CA -0.779 51.301 52.037 0.073 0.000 0.580 92 A CB 0.571 19.534 19.000 -0.061 0.000 1.662 92 A HN 0.545 nan 8.150 nan 0.000 0.781 93 I N 0.929 121.471 120.570 -0.047 0.000 2.382 93 I HA 0.444 4.614 4.170 -0.000 0.000 0.286 93 I C -1.534 174.535 176.117 -0.080 0.000 1.002 93 I CA -0.315 60.983 61.300 -0.003 0.000 1.135 93 I CB 1.147 39.170 38.000 0.038 0.000 1.288 93 I HN 0.500 nan 8.210 nan 0.000 0.448 94 Y N 5.644 126.007 120.300 0.104 0.000 2.320 94 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 94 Y C -0.498 175.511 175.900 0.182 0.000 1.055 94 Y CA -0.379 57.891 58.100 0.282 0.000 1.143 94 Y CB 0.912 39.572 38.460 0.334 0.000 1.193 94 Y HN 0.336 nan 8.280 nan 0.000 0.477 95 Y N 0.714 121.195 120.300 0.301 0.000 2.524 95 Y HA 0.585 5.135 4.550 -0.000 0.000 0.344 95 Y C -0.257 175.600 175.900 -0.073 0.000 1.012 95 Y CA -1.315 56.884 58.100 0.165 0.000 1.068 95 Y CB 1.508 40.132 38.460 0.272 0.000 1.249 95 Y HN 0.515 nan 8.280 nan 0.000 0.468 96 C N 2.109 121.335 119.300 -0.124 0.000 2.435 96 C HA 0.893 5.353 4.460 -0.000 0.000 0.333 96 C C -0.610 174.286 174.990 -0.157 0.000 1.202 96 C CA -0.520 58.198 59.018 -0.500 0.000 1.830 96 C CB 0.499 27.871 27.740 -0.613 0.000 2.326 96 C HN 0.891 nan 8.230 nan 0.000 0.507 97 S N 1.422 117.007 115.700 -0.192 0.000 2.552 97 S HA 0.726 5.196 4.470 -0.000 0.000 0.272 97 S C -1.371 173.253 174.600 0.041 0.000 1.150 97 S CA -0.777 57.328 58.200 -0.158 0.000 0.849 97 S CB 1.074 63.901 63.200 -0.621 0.000 1.113 97 S HN 1.003 nan 8.310 nan 0.000 0.458 98 Y N -0.952 119.322 120.300 -0.042 0.000 2.512 98 Y HA 0.883 5.433 4.550 -0.000 0.000 0.348 98 Y C -0.239 175.739 175.900 0.130 0.000 0.990 98 Y CA -1.000 57.103 58.100 0.005 0.000 1.033 98 Y CB 1.254 39.687 38.460 -0.045 0.000 1.259 98 Y HN 1.000 nan 8.280 nan 0.000 0.461 99 G N 2.717 111.633 108.800 0.194 0.000 2.347 99 G HA2 0.340 4.300 3.960 -0.000 0.000 0.314 99 G HA3 0.340 4.300 3.960 -0.000 0.000 0.314 99 G C -0.894 173.895 174.900 -0.186 0.000 1.126 99 G CA -0.773 44.291 45.100 -0.059 0.000 0.929 99 G HN 0.862 nan 8.290 nan 0.000 0.441 100 E N 1.236 121.254 120.200 -0.302 0.000 3.225 100 E HA -0.126 4.224 4.350 -0.000 0.000 0.289 100 E C 1.825 178.372 176.600 -0.088 0.000 0.885 100 E CA 0.730 57.066 56.400 -0.108 0.000 0.986 100 E CB 0.528 30.128 29.700 -0.168 0.000 0.971 100 E HN 0.588 nan 8.360 nan 0.000 0.508 101 G N 3.026 111.841 108.800 0.025 0.000 2.766 101 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.222 101 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.222 101 G C 0.836 175.720 174.900 -0.027 0.000 1.225 101 G CA 1.244 46.349 45.100 0.008 0.000 0.784 101 G HN 0.654 nan 8.290 nan 0.000 0.631 102 S N -0.278 115.401 115.700 -0.035 0.000 3.266 102 S HA 0.407 4.877 4.470 -0.000 0.000 0.209 102 S C 0.743 175.309 174.600 -0.056 0.000 1.409 102 S CA 0.735 58.917 58.200 -0.031 0.000 1.179 102 S CB -0.295 62.898 63.200 -0.012 0.000 1.218 102 S HN 1.835 nan 8.310 nan 0.000 0.514 103 S N -1.225 114.411 115.700 -0.107 0.000 3.711 103 S HA -0.085 4.385 4.470 -0.000 0.000 0.374 103 S C 0.459 174.943 174.600 -0.193 0.000 0.969 103 S CA 0.169 58.284 58.200 -0.142 0.000 1.198 103 S CB -2.234 60.974 63.200 0.014 0.000 0.903 103 S HN 1.564 nan 8.310 nan 0.000 0.493 104 G N -0.351 108.229 108.800 -0.367 0.000 2.509 104 G HA2 0.736 4.696 3.960 -0.000 0.000 0.328 104 G HA3 0.736 4.696 3.960 -0.000 0.000 0.328 104 G C -0.815 173.782 174.900 -0.505 0.000 1.194 104 G CA -1.191 43.763 45.100 -0.242 0.000 0.967 104 G HN 0.569 nan 8.290 nan 0.000 0.488 105 F N 0.149 120.078 119.950 -0.036 0.000 3.167 105 F HA 0.267 4.794 4.527 -0.000 0.000 0.389 105 F C 0.180 175.923 175.800 -0.094 0.000 1.233 105 F CA -0.603 57.362 58.000 -0.058 0.000 1.238 105 F CB 1.560 40.523 39.000 -0.061 0.000 1.971 105 F HN 0.463 nan 8.300 nan 0.000 0.651 106 H N 2.284 121.403 119.070 0.082 0.000 2.472 106 H HA 0.213 4.769 4.556 -0.000 0.000 0.287 106 H C 0.180 175.525 175.328 0.029 0.000 1.112 106 H CA -0.183 55.895 56.048 0.050 0.000 1.021 106 H CB 0.410 30.181 29.762 0.014 0.000 1.635 106 H HN 0.248 nan 8.280 nan 0.000 0.559 107 K N 1.064 121.565 120.400 0.168 0.000 2.390 107 K HA -0.128 4.192 4.320 -0.000 0.000 0.243 107 K C -0.362 176.259 176.600 0.035 0.000 1.048 107 K CA 0.552 56.883 56.287 0.073 0.000 1.130 107 K CB 0.208 32.810 32.500 0.170 0.000 0.719 107 K HN 0.062 nan 8.250 nan 0.000 0.467 108 V N 6.004 125.792 119.914 -0.210 0.000 2.448 108 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 108 V C -0.170 175.863 176.094 -0.101 0.000 1.025 108 V CA -0.642 61.616 62.300 -0.070 0.000 0.859 108 V CB 0.903 32.651 31.823 -0.125 0.000 0.988 108 V HN 0.446 nan 8.190 nan 0.000 0.431 109 F N 2.081 122.056 119.950 0.041 0.000 2.572 109 F HA 0.887 5.414 4.527 -0.000 0.000 0.342 109 F C 0.694 176.550 175.800 0.094 0.000 1.064 109 F CA -0.643 57.410 58.000 0.089 0.000 1.008 109 F CB 1.337 40.379 39.000 0.069 0.000 1.303 109 F HN 0.548 nan 8.300 nan 0.000 0.492 110 A N 0.066 123.079 122.820 0.321 0.000 2.580 110 A HA 0.575 4.895 4.320 -0.000 0.000 0.275 110 A C 0.763 178.445 177.584 0.163 0.000 1.321 110 A CA -0.287 51.844 52.037 0.156 0.000 0.924 110 A CB 0.116 19.143 19.000 0.046 0.000 1.512 110 A HN 0.715 nan 8.150 nan 0.000 0.492 111 E N -0.442 119.771 120.200 0.022 0.000 2.274 111 E HA 0.344 4.694 4.350 -0.000 0.000 0.194 111 E C 0.958 177.444 176.600 -0.189 0.000 0.996 111 E CA 1.191 57.571 56.400 -0.034 0.000 0.840 111 E CB -0.306 29.348 29.700 -0.076 0.000 0.772 111 E HN 1.383 nan 8.360 nan 0.000 0.491 112 G N -0.492 108.133 108.800 -0.291 0.000 2.758 112 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 112 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 112 G C -0.355 174.328 174.900 -0.362 0.000 1.389 112 G CA -0.330 44.354 45.100 -0.693 0.000 0.845 112 G HN 0.071 nan 8.290 nan 0.000 0.572 113 T N 0.769 115.176 114.554 -0.244 0.000 2.881 113 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 113 T C 0.113 174.822 174.700 0.015 0.000 0.990 113 T CA -0.520 61.540 62.100 -0.066 0.000 0.976 113 T CB 1.728 70.620 68.868 0.040 0.000 0.970 113 T HN 0.802 nan 8.240 nan 0.000 0.438 114 K N 3.010 123.398 120.400 -0.019 0.000 2.297 114 K HA 0.461 4.781 4.320 -0.000 0.000 0.286 114 K C -0.507 176.134 176.600 0.068 0.000 1.053 114 K CA -0.748 55.556 56.287 0.029 0.000 0.940 114 K CB 0.324 32.804 32.500 -0.034 0.000 1.019 114 K HN 0.398 nan 8.250 nan 0.000 0.475 115 L N 7.274 128.595 121.223 0.163 0.000 2.288 115 L HA 0.418 4.758 4.340 -0.000 0.000 0.283 115 L C -1.249 175.676 176.870 0.092 0.000 1.072 115 L CA -0.071 54.837 54.840 0.114 0.000 0.862 115 L CB 0.149 42.291 42.059 0.138 0.000 1.245 115 L HN 0.649 nan 8.230 nan 0.000 0.432 116 I N 5.480 126.084 120.570 0.056 0.000 2.325 116 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 116 I C -0.336 175.838 176.117 0.094 0.000 1.019 116 I CA -0.693 60.653 61.300 0.076 0.000 1.302 116 I CB 1.448 39.492 38.000 0.073 0.000 1.401 116 I HN 0.239 nan 8.210 nan 0.000 0.485 117 V N 7.998 127.971 119.914 0.098 0.000 2.334 117 V HA 0.275 4.395 4.120 -0.000 0.000 0.267 117 V C 0.138 176.300 176.094 0.114 0.000 1.040 117 V CA -0.454 61.897 62.300 0.085 0.000 0.866 117 V CB 1.328 33.191 31.823 0.067 0.000 1.019 117 V HN 0.538 nan 8.190 nan 0.000 0.468 118 I N 7.479 128.115 120.570 0.110 0.000 2.331 118 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 118 I C -1.545 174.599 176.117 0.046 0.000 0.998 118 I CA -1.665 59.697 61.300 0.103 0.000 1.267 118 I CB 2.133 40.179 38.000 0.076 0.000 1.386 118 I HN 0.412 nan 8.210 nan 0.000 0.476 119 P HA 0.016 nan 4.420 nan 0.000 0.198 119 P C -0.772 176.528 177.300 -0.000 0.000 1.020 119 P CA 0.560 63.674 63.100 0.024 0.000 0.835 119 P CB 0.144 31.865 31.700 0.034 0.000 0.659 120 S N -2.181 113.512 115.700 -0.011 0.000 2.570 120 S HA 0.677 5.147 4.470 -0.000 0.000 0.270 120 S C -1.744 172.834 174.600 -0.037 0.000 1.149 120 S CA -0.716 57.470 58.200 -0.023 0.000 0.837 120 S CB 2.060 65.253 63.200 -0.012 0.000 1.124 120 S HN 0.075 nan 8.310 nan 0.000 0.465 121 D N 0.007 120.382 120.400 -0.041 0.000 2.878 121 D HA 0.376 5.016 4.640 -0.000 0.000 0.211 121 D C 0.325 176.604 176.300 -0.035 0.000 1.271 121 D CA -0.628 53.345 54.000 -0.045 0.000 0.845 121 D CB 1.681 42.439 40.800 -0.071 0.000 1.679 121 D HN 0.608 nan 8.370 nan 0.000 0.536 122 K N 1.143 121.526 120.400 -0.027 0.000 2.200 122 K HA -0.321 3.999 4.320 -0.000 0.000 0.206 122 K C 0.853 177.440 176.600 -0.021 0.000 0.782 122 K CA 2.490 58.764 56.287 -0.021 0.000 1.047 122 K CB -0.237 32.251 32.500 -0.020 0.000 0.989 122 K HN 0.635 nan 8.250 nan 0.000 0.595 123 R N 0.053 120.539 120.500 -0.024 0.000 2.521 123 R HA 0.209 4.549 4.340 -0.000 0.000 0.436 123 R C -0.415 175.868 176.300 -0.029 0.000 0.917 123 R CA -0.228 55.859 56.100 -0.023 0.000 1.080 123 R CB -0.134 30.156 30.300 -0.016 0.000 1.530 123 R HN 0.203 nan 8.270 nan 0.000 0.596 124 L N 1.903 123.102 121.223 -0.041 0.000 3.879 124 L HA -0.202 4.138 4.340 -0.000 0.000 0.481 124 L C -1.379 175.467 176.870 -0.041 0.000 1.232 124 L CA 1.236 56.042 54.840 -0.056 0.000 0.736 124 L CB -0.725 41.294 42.059 -0.067 0.000 1.511 124 L HN 0.597 nan 8.230 nan 0.000 0.830 125 D N 1.745 122.126 120.400 -0.032 0.000 2.453 125 D HA 0.782 5.422 4.640 -0.000 0.000 0.238 125 D C -0.341 175.948 176.300 -0.017 0.000 1.088 125 D CA 0.624 54.613 54.000 -0.019 0.000 0.854 125 D CB 1.187 41.979 40.800 -0.013 0.000 1.076 125 D HN 0.623 nan 8.370 nan 0.000 0.533 126 A N 3.252 126.065 122.820 -0.011 0.000 2.594 126 A HA 0.253 4.573 4.320 -0.000 0.000 0.296 126 A C -1.126 176.468 177.584 0.016 0.000 1.056 126 A CA -0.831 51.205 52.037 -0.003 0.000 0.693 126 A CB 1.372 20.364 19.000 -0.013 0.000 1.278 126 A HN 0.386 nan 8.150 nan 0.000 0.408 127 D N 2.452 122.867 120.400 0.024 0.000 2.402 127 D HA 0.334 4.974 4.640 -0.000 0.000 0.235 127 D C -0.514 175.824 176.300 0.064 0.000 1.226 127 D CA 0.226 54.251 54.000 0.042 0.000 0.918 127 D CB 0.039 40.859 40.800 0.034 0.000 1.043 127 D HN 0.415 nan 8.370 nan 0.000 0.506 128 I N 3.010 123.640 120.570 0.100 0.000 2.347 128 I HA 0.180 4.350 4.170 -0.000 0.000 0.283 128 I C 0.267 176.510 176.117 0.210 0.000 1.058 128 I CA -0.509 60.891 61.300 0.167 0.000 1.202 128 I CB 0.763 38.897 38.000 0.224 0.000 1.386 128 I HN 0.175 nan 8.210 nan 0.000 0.475 129 S N 5.765 121.548 115.700 0.138 0.000 2.625 129 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 129 S C -3.106 171.496 174.600 0.005 0.000 1.161 129 S CA -1.496 56.737 58.200 0.056 0.000 0.820 129 S CB 2.138 65.381 63.200 0.071 0.000 1.137 129 S HN 0.114 nan 8.310 nan 0.000 0.470 130 P HA 0.291 nan 4.420 nan 0.000 0.268 130 P C -1.153 176.175 177.300 0.047 0.000 1.208 130 P CA -0.089 63.011 63.100 -0.001 0.000 0.777 130 P CB 0.201 31.837 31.700 -0.106 0.000 0.875 131 K N 2.817 123.272 120.400 0.092 0.000 2.690 131 K HA 0.352 4.672 4.320 -0.000 0.000 0.243 131 K C -2.632 174.022 176.600 0.090 0.000 0.982 131 K CA -1.806 54.522 56.287 0.068 0.000 0.955 131 K CB 1.598 34.132 32.500 0.057 0.000 1.185 131 K HN 0.253 nan 8.250 nan 0.000 0.467 132 P HA 0.024 nan 4.420 nan 0.000 0.278 132 P C -0.774 176.615 177.300 0.149 0.000 1.268 132 P CA -0.011 63.152 63.100 0.105 0.000 0.813 132 P CB 0.425 32.158 31.700 0.055 0.000 1.180 133 T N -1.510 113.173 114.554 0.216 0.000 3.902 133 T HA 0.169 4.519 4.350 -0.000 0.000 0.214 133 T C -0.353 174.637 174.700 0.483 0.000 0.562 133 T CA -0.469 61.797 62.100 0.276 0.000 0.882 133 T CB -1.174 67.908 68.868 0.357 0.000 1.333 133 T HN 0.139 nan 8.240 nan 0.000 0.494 134 I N 2.506 123.264 120.570 0.312 0.000 2.581 134 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 134 I C -0.514 175.916 176.117 0.521 0.000 1.047 134 I CA -0.347 61.177 61.300 0.374 0.000 1.374 134 I CB 0.607 38.528 38.000 -0.132 0.000 1.423 134 I HN 0.367 nan 8.210 nan 0.000 0.549 135 F N 5.075 125.203 119.950 0.298 0.000 2.557 135 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 135 F C -0.118 175.915 175.800 0.388 0.000 1.141 135 F CA -0.763 57.399 58.000 0.270 0.000 0.922 135 F CB 0.942 40.097 39.000 0.259 0.000 1.194 135 F HN 0.146 nan 8.300 nan 0.000 0.443 136 L N 3.372 124.852 121.223 0.429 0.000 2.469 136 L HA 0.544 4.884 4.340 -0.000 0.000 0.253 136 L C -1.871 175.139 176.870 0.233 0.000 1.143 136 L CA -1.798 53.300 54.840 0.430 0.000 0.804 136 L CB 0.407 42.639 42.059 0.288 0.000 1.214 136 L HN 0.367 nan 8.230 nan 0.000 0.476 137 P HA -0.042 nan 4.420 nan 0.000 0.272 137 P C -1.006 176.300 177.300 0.010 0.000 1.243 137 P CA -0.117 62.932 63.100 -0.084 0.000 0.803 137 P CB 0.432 32.037 31.700 -0.159 0.000 0.974 138 S N -0.182 115.510 115.700 -0.013 0.000 2.438 138 S HA 0.185 4.655 4.470 -0.000 0.000 0.316 138 S C 1.205 175.805 174.600 0.000 0.000 1.084 138 S CA -0.753 57.451 58.200 0.007 0.000 1.107 138 S CB -0.029 63.171 63.200 0.001 0.000 0.981 138 S HN 0.146 nan 8.310 nan 0.000 0.466 139 V N 5.830 125.749 119.914 0.008 0.000 2.317 139 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 139 V C 2.788 178.875 176.094 -0.011 0.000 1.065 139 V CA 2.547 64.850 62.300 0.003 0.000 1.049 139 V CB -1.627 30.200 31.823 0.006 0.000 0.651 139 V HN 0.962 nan 8.190 nan 0.000 0.450 140 A N 0.052 122.862 122.820 -0.017 0.000 1.852 140 A HA -0.386 3.934 4.320 -0.000 0.000 0.217 140 A C 2.297 179.849 177.584 -0.054 0.000 1.215 140 A CA 2.662 54.677 52.037 -0.038 0.000 0.641 140 A CB -0.848 18.131 19.000 -0.035 0.000 0.838 140 A HN 0.689 nan 8.150 nan 0.000 0.450 141 E N -1.159 119.025 120.200 -0.026 0.000 2.048 141 E HA -0.233 4.117 4.350 -0.000 0.000 0.202 141 E C 2.040 178.649 176.600 0.014 0.000 1.021 141 E CA 2.197 58.606 56.400 0.016 0.000 0.825 141 E CB -0.505 29.228 29.700 0.055 0.000 0.756 141 E HN 0.558 nan 8.360 nan 0.000 0.454 142 T N 1.442 116.000 114.554 0.006 0.000 2.565 142 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 142 T C 1.726 176.430 174.700 0.006 0.000 1.082 142 T CA 1.597 63.705 62.100 0.013 0.000 1.173 142 T CB -0.730 68.146 68.868 0.013 0.000 0.864 142 T HN 0.266 nan 8.240 nan 0.000 0.425 143 N N 0.676 119.368 118.700 -0.013 0.000 2.021 143 N HA -0.113 4.627 4.740 -0.000 0.000 0.198 143 N C 1.786 177.265 175.510 -0.051 0.000 1.041 143 N CA 1.369 54.403 53.050 -0.027 0.000 0.862 143 N CB -0.357 38.110 38.487 -0.034 0.000 1.048 143 N HN 0.220 nan 8.380 nan 0.000 0.427 144 L N -0.312 120.845 121.223 -0.110 0.000 2.249 144 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 144 L C 1.628 178.368 176.870 -0.216 0.000 1.090 144 L CA 1.156 55.875 54.840 -0.202 0.000 0.802 144 L CB -0.626 41.232 42.059 -0.335 0.000 0.947 144 L HN 0.319 nan 8.230 nan 0.000 0.453 145 H N -0.598 118.463 119.070 -0.016 0.000 2.681 145 H HA 0.069 4.625 4.556 -0.000 0.000 0.268 145 H C 0.490 175.811 175.328 -0.012 0.000 0.967 145 H CA 0.056 56.093 56.048 -0.017 0.000 1.233 145 H CB 0.614 30.360 29.762 -0.026 0.000 1.445 145 H HN -0.073 nan 8.280 nan 0.000 0.494 146 K N 1.344 121.807 120.400 0.105 0.000 3.241 146 K HA -0.126 4.194 4.320 -0.000 0.000 0.270 146 K C -1.141 175.497 176.600 0.064 0.000 1.118 146 K CA 0.715 57.041 56.287 0.065 0.000 0.792 146 K CB -1.725 30.807 32.500 0.053 0.000 1.283 146 K HN 0.355 nan 8.250 nan 0.000 0.480 147 T N -1.194 113.398 114.554 0.064 0.000 2.812 147 T HA 0.870 5.220 4.350 -0.000 0.000 0.294 147 T C -0.316 174.375 174.700 -0.015 0.000 1.159 147 T CA -0.469 61.644 62.100 0.021 0.000 1.008 147 T CB 2.193 71.064 68.868 0.006 0.000 1.289 147 T HN 0.526 nan 8.240 nan 0.000 0.514 148 G N 0.555 109.305 108.800 -0.084 0.000 2.728 148 G HA2 0.553 4.513 3.960 -0.000 0.000 0.294 148 G HA3 0.553 4.513 3.960 -0.000 0.000 0.294 148 G C -1.188 173.485 174.900 -0.379 0.000 1.398 148 G CA -0.392 44.585 45.100 -0.204 0.000 1.183 148 G HN 0.662 nan 8.290 nan 0.000 0.578 149 T N 1.157 115.451 114.554 -0.433 0.000 2.885 149 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 149 T C -1.108 173.263 174.700 -0.548 0.000 1.019 149 T CA -0.168 61.679 62.100 -0.421 0.000 1.010 149 T CB 1.141 69.882 68.868 -0.212 0.000 1.022 149 T HN 0.374 nan 8.240 nan 0.000 0.466 150 Y N 0.768 120.995 120.300 -0.121 0.000 2.562 150 Y HA 0.759 5.309 4.550 -0.000 0.000 0.343 150 Y C -0.578 175.355 175.900 0.056 0.000 1.025 150 Y CA -1.351 56.783 58.100 0.057 0.000 1.082 150 Y CB 1.305 39.764 38.460 -0.002 0.000 1.264 150 Y HN 0.335 nan 8.280 nan 0.000 0.478 151 L N 1.703 123.232 121.223 0.511 0.000 2.376 151 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 151 L C -1.374 175.844 176.870 0.580 0.000 0.987 151 L CA -0.685 54.339 54.840 0.305 0.000 0.828 151 L CB 1.455 43.336 42.059 -0.297 0.000 1.249 151 L HN 0.844 nan 8.230 nan 0.000 0.409 152 c N 6.395 125.374 118.600 0.630 0.000 2.225 152 c HA 0.642 5.212 4.570 -0.000 0.000 0.323 152 c C -0.612 173.705 174.090 0.379 0.000 1.164 152 c CA -0.745 55.908 56.329 0.541 0.000 1.565 152 c CB -0.402 42.343 42.510 0.392 0.000 2.124 152 c HN 0.676 nan 8.230 nan 0.000 0.461 153 L N 8.054 129.478 121.223 0.334 0.000 2.280 153 L HA 0.715 5.055 4.340 -0.000 0.000 0.287 153 L C -0.931 176.082 176.870 0.238 0.000 1.023 153 L CA -0.109 54.896 54.840 0.275 0.000 0.819 153 L CB 0.872 43.074 42.059 0.239 0.000 1.212 153 L HN 0.578 nan 8.230 nan 0.000 0.420 154 L N 5.334 126.702 121.223 0.242 0.000 2.329 154 L HA 0.729 5.069 4.340 -0.000 0.000 0.279 154 L C -0.241 176.814 176.870 0.309 0.000 1.014 154 L CA -0.533 54.467 54.840 0.266 0.000 0.814 154 L CB 1.698 43.907 42.059 0.250 0.000 1.257 154 L HN 0.666 nan 8.230 nan 0.000 0.424 155 E N 1.805 122.111 120.200 0.177 0.000 2.459 155 E HA 0.670 5.020 4.350 -0.000 0.000 0.275 155 E C -0.310 176.207 176.600 -0.139 0.000 0.987 155 E CA -1.015 55.331 56.400 -0.089 0.000 0.828 155 E CB 1.567 31.218 29.700 -0.083 0.000 1.428 155 E HN 0.597 nan 8.360 nan 0.000 0.457 156 A N -0.160 122.494 122.820 -0.276 0.000 2.783 156 A HA -0.209 4.111 4.320 -0.000 0.000 0.292 156 A C -0.305 177.252 177.584 -0.045 0.000 1.495 156 A CA 1.477 53.426 52.037 -0.146 0.000 0.787 156 A CB -2.432 16.541 19.000 -0.045 0.000 1.017 156 A HN 0.565 nan 8.150 nan 0.000 0.516 157 F N -3.993 116.002 119.950 0.075 0.000 2.470 157 F HA 0.827 5.354 4.527 0.000 0.000 0.329 157 F C 0.527 176.495 175.800 0.281 0.000 1.072 157 F CA -1.723 56.309 58.000 0.053 0.000 0.989 157 F CB 0.457 39.344 39.000 -0.189 0.000 1.193 157 F HN 0.028 nan 8.300 nan 0.000 0.481 158 F N 2.307 122.595 119.950 0.564 0.000 2.293 158 F HA 0.357 4.884 4.527 -0.000 0.000 0.272 158 F C -1.040 175.043 175.800 0.472 0.000 1.053 158 F CA 0.042 58.343 58.000 0.502 0.000 1.152 158 F CB -1.389 37.796 39.000 0.308 0.000 1.119 158 F HN 0.335 nan 8.300 nan 0.000 0.564 159 P HA -0.316 nan 4.420 nan 0.000 0.230 159 P C 0.360 177.280 177.300 -0.632 0.000 1.150 159 P CA 3.052 65.834 63.100 -0.529 0.000 0.933 159 P CB -0.202 31.309 31.700 -0.314 0.000 0.785 160 D N -4.713 115.480 120.400 -0.345 0.000 2.981 160 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 160 D C -0.770 175.310 176.300 -0.367 0.000 1.049 160 D CA 0.594 54.261 54.000 -0.555 0.000 1.003 160 D CB -1.906 37.833 40.800 -1.768 0.000 1.085 160 D HN 0.183 nan 8.370 nan 0.000 0.432 161 V N 2.146 121.891 119.914 -0.283 0.000 2.235 161 V HA 0.484 4.604 4.120 -0.000 0.000 0.266 161 V C 0.714 176.695 176.094 -0.189 0.000 1.055 161 V CA -0.514 61.652 62.300 -0.224 0.000 0.844 161 V CB 0.631 32.325 31.823 -0.215 0.000 1.097 161 V HN 0.181 nan 8.190 nan 0.000 0.453 162 I N 3.564 124.013 120.570 -0.201 0.000 2.797 162 I HA 0.707 4.877 4.170 -0.000 0.000 0.307 162 I C -0.276 175.775 176.117 -0.111 0.000 1.033 162 I CA -1.024 60.173 61.300 -0.170 0.000 1.071 162 I CB 2.249 40.047 38.000 -0.337 0.000 1.255 162 I HN 0.260 nan 8.210 nan 0.000 0.445 163 R N 3.618 124.082 120.500 -0.061 0.000 2.513 163 R HA 0.644 4.984 4.340 -0.000 0.000 0.301 163 R C -1.435 174.893 176.300 0.046 0.000 0.968 163 R CA -0.919 55.172 56.100 -0.016 0.000 0.872 163 R CB 1.823 32.109 30.300 -0.023 0.000 1.177 163 R HN 0.343 nan 8.270 nan 0.000 0.444 164 V N 4.795 124.747 119.914 0.063 0.000 2.482 164 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 164 V C -1.023 175.151 176.094 0.133 0.000 1.026 164 V CA -1.032 61.297 62.300 0.050 0.000 0.856 164 V CB 1.183 32.994 31.823 -0.019 0.000 1.001 164 V HN 0.727 nan 8.190 nan 0.000 0.424 165 Y N 1.152 121.393 120.300 -0.099 0.000 2.499 165 Y HA 0.803 5.353 4.550 -0.000 0.000 0.347 165 Y C -1.283 174.565 175.900 -0.087 0.000 0.987 165 Y CA -1.664 56.421 58.100 -0.024 0.000 1.044 165 Y CB 1.437 39.880 38.460 -0.029 0.000 1.245 165 Y HN 0.511 nan 8.280 nan 0.000 0.461 166 W N 3.786 125.016 121.300 -0.116 0.000 2.357 166 W HA 0.496 5.156 4.660 -0.000 0.000 0.317 166 W C -0.181 176.274 176.519 -0.107 0.000 1.101 166 W CA -0.550 56.677 57.345 -0.197 0.000 1.380 166 W CB 1.224 30.571 29.460 -0.189 0.000 1.266 166 W HN 0.427 nan 8.180 nan 0.000 0.419 167 K N 1.922 122.288 120.400 -0.057 0.000 2.156 167 K HA 0.129 4.449 4.320 -0.000 0.000 0.271 167 K C 0.122 176.791 176.600 0.115 0.000 0.995 167 K CA -0.653 55.670 56.287 0.059 0.000 0.890 167 K CB 0.946 33.444 32.500 -0.003 0.000 1.073 167 K HN 0.355 nan 8.250 nan 0.000 0.454 168 E N 4.190 124.503 120.200 0.188 0.000 1.795 168 E HA -0.051 4.299 4.350 -0.000 0.000 0.261 168 E C 0.197 176.866 176.600 0.114 0.000 1.238 168 E CA -0.131 56.420 56.400 0.252 0.000 1.001 168 E CB 0.292 30.154 29.700 0.271 0.000 1.065 168 E HN 0.335 nan 8.360 nan 0.000 0.418 169 K N 2.543 122.988 120.400 0.075 0.000 2.520 169 K HA -0.160 4.160 4.320 -0.000 0.000 0.197 169 K C 1.144 177.765 176.600 0.035 0.000 1.043 169 K CA 0.907 57.217 56.287 0.040 0.000 0.944 169 K CB -0.034 32.481 32.500 0.024 0.000 0.770 169 K HN 0.660 nan 8.250 nan 0.000 0.480 170 D N -0.560 119.852 120.400 0.020 0.000 2.219 170 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 170 D C 0.623 176.942 176.300 0.031 0.000 0.970 170 D CA 0.734 54.742 54.000 0.014 0.000 0.851 170 D CB 0.109 40.903 40.800 -0.011 0.000 0.943 170 D HN 0.062 nan 8.370 nan 0.000 0.488 171 G N 0.955 109.782 108.800 0.046 0.000 2.711 171 G HA2 0.252 4.212 3.960 -0.000 0.000 0.288 171 G HA3 0.252 4.212 3.960 -0.000 0.000 0.288 171 G C -0.858 174.084 174.900 0.070 0.000 1.451 171 G CA -0.911 44.222 45.100 0.055 0.000 1.186 171 G HN 0.220 nan 8.290 nan 0.000 0.560 172 N N 1.400 120.143 118.700 0.073 0.000 2.418 172 N HA 0.318 5.058 4.740 -0.000 0.000 0.277 172 N C -0.368 175.197 175.510 0.092 0.000 1.317 172 N CA 0.253 53.354 53.050 0.085 0.000 0.922 172 N CB 0.652 39.188 38.487 0.082 0.000 1.194 172 N HN 0.325 nan 8.380 nan 0.000 0.485 173 T N 1.616 116.233 114.554 0.105 0.000 2.770 173 T HA 0.357 4.707 4.350 -0.000 0.000 0.323 173 T C -0.235 174.540 174.700 0.125 0.000 1.683 173 T CA -0.714 61.444 62.100 0.098 0.000 1.024 173 T CB 0.829 69.747 68.868 0.084 0.000 1.557 173 T HN 0.396 nan 8.240 nan 0.000 0.494 174 I N 1.597 122.231 120.570 0.106 0.000 2.498 174 I HA 0.567 4.737 4.170 -0.000 0.000 0.301 174 I C -0.805 175.368 176.117 0.093 0.000 0.984 174 I CA -1.010 60.368 61.300 0.129 0.000 1.204 174 I CB 1.297 39.356 38.000 0.099 0.000 1.362 174 I HN 0.321 nan 8.210 nan 0.000 0.471 175 L N 3.870 125.153 121.223 0.099 0.000 2.362 175 L HA 0.362 4.702 4.340 -0.000 0.000 0.275 175 L C -0.290 176.580 176.870 0.001 0.000 0.998 175 L CA -0.895 53.970 54.840 0.042 0.000 0.820 175 L CB 1.549 43.623 42.059 0.025 0.000 1.270 175 L HN 0.492 nan 8.230 nan 0.000 0.415 176 D N 2.713 123.094 120.400 -0.032 0.000 2.433 176 D HA -0.010 4.630 4.640 -0.000 0.000 0.274 176 D C 0.087 176.311 176.300 -0.126 0.000 1.344 176 D CA 0.439 54.400 54.000 -0.066 0.000 0.989 176 D CB 0.664 41.425 40.800 -0.066 0.000 1.116 176 D HN 0.617 nan 8.370 nan 0.000 0.533 177 S N 3.489 119.100 115.700 -0.148 0.000 2.766 177 S HA 0.637 5.107 4.470 -0.000 0.000 0.307 177 S C -0.542 173.835 174.600 -0.372 0.000 1.121 177 S CA -0.724 57.303 58.200 -0.287 0.000 0.980 177 S CB 2.196 65.252 63.200 -0.238 0.000 1.159 177 S HN 0.350 nan 8.310 nan 0.000 0.546 178 Q N 0.636 120.035 119.800 -0.668 0.000 2.433 178 Q HA 0.594 4.934 4.340 -0.000 0.000 0.279 178 Q C -1.158 174.167 176.000 -1.125 0.000 1.105 178 Q CA -0.683 54.574 55.803 -0.910 0.000 0.815 178 Q CB 1.817 29.789 28.738 -1.277 0.000 1.403 178 Q HN 0.951 nan 8.270 nan 0.000 0.435 179 E N -0.718 118.917 120.200 -0.941 0.000 2.375 179 E HA 0.668 5.018 4.350 -0.000 0.000 0.280 179 E C -0.842 175.464 176.600 -0.489 0.000 0.972 179 E CA -1.130 54.872 56.400 -0.664 0.000 0.782 179 E CB 1.350 30.885 29.700 -0.276 0.000 1.229 179 E HN 0.569 nan 8.360 nan 0.000 0.439 180 G N 1.614 110.206 108.800 -0.346 0.000 2.395 180 G HA2 0.256 4.216 3.960 -0.000 0.000 0.283 180 G HA3 0.256 4.216 3.960 -0.000 0.000 0.283 180 G C -0.265 174.704 174.900 0.115 0.000 1.178 180 G CA -0.520 44.499 45.100 -0.135 0.000 0.837 180 G HN 0.487 nan 8.290 nan 0.000 0.518 181 D N 0.954 121.428 120.400 0.122 0.000 2.449 181 D HA 0.060 4.700 4.640 -0.000 0.000 0.236 181 D C 0.699 177.134 176.300 0.224 0.000 1.149 181 D CA 0.764 54.845 54.000 0.134 0.000 0.878 181 D CB 0.630 41.493 40.800 0.107 0.000 1.198 181 D HN 0.158 nan 8.370 nan 0.000 0.446 182 T N 2.380 117.052 114.554 0.197 0.000 2.784 182 T HA 0.141 4.491 4.350 -0.000 0.000 0.291 182 T C 0.552 175.408 174.700 0.261 0.000 0.942 182 T CA -0.244 62.011 62.100 0.259 0.000 1.161 182 T CB 0.179 69.186 68.868 0.232 0.000 0.885 182 T HN 0.137 nan 8.240 nan 0.000 0.534 183 L N 3.723 125.096 121.223 0.250 0.000 2.312 183 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 183 L C 0.554 177.519 176.870 0.159 0.000 1.070 183 L CA -0.849 54.096 54.840 0.176 0.000 0.805 183 L CB 1.079 43.202 42.059 0.107 0.000 1.174 183 L HN 0.539 nan 8.230 nan 0.000 0.434 184 K N 2.907 123.362 120.400 0.091 0.000 2.316 184 K HA 0.145 4.465 4.320 -0.000 0.000 0.289 184 K C -0.605 175.877 176.600 -0.197 0.000 1.070 184 K CA -0.273 55.935 56.287 -0.132 0.000 0.928 184 K CB 0.681 33.090 32.500 -0.152 0.000 1.039 184 K HN 0.512 nan 8.250 nan 0.000 0.480 185 T N 5.030 119.410 114.554 -0.289 0.000 2.749 185 T HA 0.012 4.362 4.350 -0.000 0.000 0.295 185 T C 1.070 175.635 174.700 -0.225 0.000 0.936 185 T CA -0.491 61.479 62.100 -0.217 0.000 1.060 185 T CB 0.754 69.488 68.868 -0.223 0.000 0.904 185 T HN 0.764 nan 8.240 nan 0.000 0.500 186 N N 3.278 121.890 118.700 -0.146 0.000 1.524 186 N HA -0.236 4.504 4.740 -0.000 0.000 0.117 186 N C 0.992 176.426 175.510 -0.128 0.000 0.436 186 N CA 2.334 55.318 53.050 -0.111 0.000 0.787 186 N CB -0.107 38.335 38.487 -0.075 0.000 0.665 186 N HN 0.629 nan 8.380 nan 0.000 1.384 187 D N -1.785 118.547 120.400 -0.112 0.000 2.441 187 D HA 0.212 4.852 4.640 -0.000 0.000 0.210 187 D C 0.190 176.460 176.300 -0.049 0.000 1.102 187 D CA 0.267 54.226 54.000 -0.070 0.000 0.840 187 D CB 0.607 41.385 40.800 -0.037 0.000 0.990 187 D HN 0.336 nan 8.370 nan 0.000 0.505 188 T N -1.398 113.072 114.554 -0.140 0.000 2.688 188 T HA 0.520 4.870 4.350 -0.000 0.000 0.249 188 T C -0.838 173.608 174.700 -0.424 0.000 0.944 188 T CA -0.478 61.562 62.100 -0.100 0.000 1.058 188 T CB 1.150 69.954 68.868 -0.107 0.000 1.673 188 T HN -0.213 nan 8.240 nan 0.000 0.565 189 Y N -0.202 119.895 120.300 -0.338 0.000 2.581 189 Y HA 0.628 5.178 4.550 0.000 0.000 0.337 189 Y C -0.353 174.809 175.900 -1.230 0.000 1.108 189 Y CA -1.137 56.687 58.100 -0.459 0.000 1.033 189 Y CB 2.208 40.650 38.460 -0.029 0.000 1.318 189 Y HN 0.585 nan 8.280 nan 0.000 0.459 190 M N 2.567 121.927 119.600 -0.401 0.000 2.658 190 M HA 0.738 5.218 4.480 -0.000 0.000 0.295 190 M C -2.119 174.382 176.300 0.335 0.000 1.248 190 M CA -0.548 54.615 55.300 -0.227 0.000 0.843 190 M CB 3.208 35.704 32.600 -0.173 0.000 1.749 190 M HN 0.787 nan 8.290 nan 0.000 0.464 191 K N 2.076 122.712 120.400 0.394 0.000 2.610 191 K HA 0.599 4.919 4.320 -0.000 0.000 0.278 191 K C -2.308 174.553 176.600 0.435 0.000 0.964 191 K CA -0.613 55.922 56.287 0.414 0.000 0.859 191 K CB 1.915 34.660 32.500 0.408 0.000 1.434 191 K HN 0.631 nan 8.250 nan 0.000 0.410 192 F N -0.694 119.369 119.950 0.188 0.000 2.631 192 F HA 0.755 5.282 4.527 -0.000 0.000 0.308 192 F C -1.191 174.722 175.800 0.188 0.000 1.097 192 F CA -1.548 56.570 58.000 0.197 0.000 0.952 192 F CB 1.278 40.390 39.000 0.187 0.000 1.307 192 F HN 0.433 nan 8.300 nan 0.000 0.450 193 S N 0.437 116.330 115.700 0.322 0.000 2.533 193 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 193 S C -1.684 173.015 174.600 0.164 0.000 1.143 193 S CA -0.788 57.426 58.200 0.024 0.000 0.891 193 S CB 1.163 64.434 63.200 0.119 0.000 1.105 193 S HN 1.116 nan 8.310 nan 0.000 0.468 194 W N 1.720 122.897 121.300 -0.206 0.000 2.758 194 W HA 0.902 5.562 4.660 0.000 0.000 0.355 194 W C -1.337 174.705 176.519 -0.796 0.000 1.223 194 W CA -1.282 55.808 57.345 -0.425 0.000 1.182 194 W CB 0.587 29.858 29.460 -0.316 0.000 1.464 194 W HN 0.670 nan 8.180 nan 0.000 0.630 195 L N 1.143 121.952 121.223 -0.690 0.000 2.464 195 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 195 L C -0.927 175.741 176.870 -0.336 0.000 0.965 195 L CA -0.425 53.965 54.840 -0.749 0.000 0.833 195 L CB 2.416 43.704 42.059 -1.284 0.000 1.296 195 L HN 0.567 nan 8.230 nan 0.000 0.405 196 T N 4.319 118.741 114.554 -0.221 0.000 2.853 196 T HA 0.456 4.806 4.350 -0.000 0.000 0.317 196 T C -0.432 174.187 174.700 -0.135 0.000 1.059 196 T CA -0.250 61.762 62.100 -0.148 0.000 0.954 196 T CB 0.744 69.558 68.868 -0.089 0.000 0.994 196 T HN 0.328 nan 8.240 nan 0.000 0.479 197 V N 7.528 127.376 119.914 -0.110 0.000 2.432 197 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 197 V C -1.874 174.223 176.094 0.004 0.000 1.046 197 V CA -1.823 60.456 62.300 -0.036 0.000 0.945 197 V CB 1.042 32.934 31.823 0.115 0.000 0.992 197 V HN 0.622 nan 8.190 nan 0.000 0.471 198 P HA 0.090 nan 4.420 nan 0.000 0.273 198 P C 0.951 178.285 177.300 0.057 0.000 1.250 198 P CA -0.208 62.908 63.100 0.025 0.000 0.793 198 P CB 0.747 32.460 31.700 0.021 0.000 1.011 199 E N 1.311 121.539 120.200 0.046 0.000 2.002 199 E HA -0.296 4.054 4.350 -0.000 0.000 0.213 199 E C 1.474 178.113 176.600 0.065 0.000 1.024 199 E CA 1.347 57.779 56.400 0.053 0.000 0.876 199 E CB -0.242 29.483 29.700 0.042 0.000 0.799 199 E HN 0.101 nan 8.360 nan 0.000 0.497 200 R N -0.294 120.239 120.500 0.055 0.000 2.417 200 R HA -0.094 4.246 4.340 -0.000 0.000 0.220 200 R C 0.935 177.279 176.300 0.072 0.000 1.128 200 R CA 0.943 57.076 56.100 0.055 0.000 1.048 200 R CB -0.616 29.710 30.300 0.044 0.000 0.835 200 R HN 0.332 nan 8.270 nan 0.000 0.483 201 A N -1.208 121.671 122.820 0.099 0.000 2.571 201 A HA 0.233 4.553 4.320 -0.000 0.000 0.274 201 A C 1.524 179.226 177.584 0.197 0.000 1.196 201 A CA -0.382 51.738 52.037 0.140 0.000 0.957 201 A CB 0.100 19.202 19.000 0.170 0.000 1.150 201 A HN 0.107 nan 8.150 nan 0.000 0.539 202 M N -0.540 119.156 119.600 0.160 0.000 2.394 202 M HA -0.029 4.451 4.480 -0.000 0.000 0.264 202 M C 2.112 178.513 176.300 0.168 0.000 1.073 202 M CA 1.346 56.762 55.300 0.193 0.000 1.111 202 M CB -0.114 32.569 32.600 0.138 0.000 1.401 202 M HN 0.546 nan 8.290 nan 0.000 0.448 203 G N 0.822 109.688 108.800 0.109 0.000 2.471 203 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 203 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 203 G C 0.747 175.672 174.900 0.043 0.000 1.125 203 G CA 0.332 45.476 45.100 0.074 0.000 0.775 203 G HN 0.341 nan 8.290 nan 0.000 0.548 204 K N 0.778 121.183 120.400 0.009 0.000 2.098 204 K HA 0.289 4.609 4.320 -0.000 0.000 0.257 204 K C -0.339 176.128 176.600 -0.221 0.000 0.999 204 K CA -0.256 55.960 56.287 -0.118 0.000 0.924 204 K CB 1.151 33.533 32.500 -0.196 0.000 1.028 204 K HN 0.177 nan 8.250 nan 0.000 0.466 205 E N 2.337 122.417 120.200 -0.201 0.000 2.194 205 E HA 0.114 4.464 4.350 -0.000 0.000 0.284 205 E C -0.552 175.913 176.600 -0.225 0.000 1.035 205 E CA -0.288 56.038 56.400 -0.122 0.000 0.836 205 E CB 0.725 30.414 29.700 -0.018 0.000 1.070 205 E HN 0.347 nan 8.360 nan 0.000 0.401 206 H N 2.385 121.501 119.070 0.076 0.000 2.529 206 H HA 0.470 5.026 4.556 -0.000 0.000 0.348 206 H C -0.088 175.266 175.328 0.043 0.000 1.152 206 H CA -0.568 55.511 56.048 0.053 0.000 1.202 206 H CB 1.485 31.269 29.762 0.037 0.000 1.562 206 H HN 0.291 nan 8.280 nan 0.000 0.515 207 R N 0.918 121.468 120.500 0.083 0.000 2.561 207 R HA 0.269 4.609 4.340 -0.000 0.000 0.297 207 R C -0.717 175.314 176.300 -0.448 0.000 0.969 207 R CA -0.618 55.428 56.100 -0.089 0.000 0.879 207 R CB 2.212 32.476 30.300 -0.061 0.000 1.178 207 R HN 0.543 nan 8.270 nan 0.000 0.445 208 c N 5.785 123.850 118.600 -0.892 0.000 2.394 208 c HA 0.503 5.073 4.570 -0.000 0.000 0.362 208 c C 0.209 173.773 174.090 -0.876 0.000 1.268 208 c CA -0.440 54.977 56.329 -1.519 0.000 1.828 208 c CB -1.036 40.130 42.510 -2.241 0.000 2.442 208 c HN 0.718 nan 8.230 nan 0.000 0.549 209 I N 7.210 127.243 120.570 -0.894 0.000 2.339 209 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 209 I C -0.248 175.581 176.117 -0.479 0.000 0.994 209 I CA -0.418 60.449 61.300 -0.722 0.000 1.191 209 I CB 1.424 38.810 38.000 -1.023 0.000 1.343 209 I HN 0.368 nan 8.210 nan 0.000 0.458 210 V N 6.023 125.770 119.914 -0.277 0.000 2.472 210 V HA 0.432 4.552 4.120 -0.000 0.000 0.290 210 V C -0.059 175.999 176.094 -0.060 0.000 1.037 210 V CA -0.733 61.482 62.300 -0.142 0.000 0.908 210 V CB 1.664 33.407 31.823 -0.134 0.000 0.985 210 V HN 0.717 nan 8.190 nan 0.000 0.454 211 K N 4.280 124.681 120.400 0.001 0.000 2.640 211 K HA 0.497 4.817 4.320 -0.000 0.000 0.245 211 K C -1.339 175.292 176.600 0.053 0.000 0.962 211 K CA -0.542 55.766 56.287 0.035 0.000 0.896 211 K CB 0.924 33.461 32.500 0.061 0.000 1.147 211 K HN 0.970 nan 8.250 nan 0.000 0.445 212 H N 3.486 122.511 119.070 -0.075 0.000 3.042 212 H HA 0.089 4.645 4.556 -0.000 0.000 0.345 212 H C -0.198 175.104 175.328 -0.042 0.000 1.052 212 H CA -0.315 55.679 56.048 -0.091 0.000 1.311 212 H CB 1.850 31.521 29.762 -0.153 0.000 1.810 212 H HN 0.923 nan 8.280 nan 0.000 0.505 213 E N 3.552 123.464 120.200 -0.480 0.000 1.973 213 E HA -0.273 4.077 4.350 -0.000 0.000 0.233 213 E C 0.039 176.600 176.600 -0.064 0.000 0.960 213 E CA 1.406 57.633 56.400 -0.288 0.000 0.884 213 E CB -0.144 29.369 29.700 -0.311 0.000 0.817 213 E HN 0.651 nan 8.360 nan 0.000 0.570 214 N N 2.500 121.187 118.700 -0.021 0.000 2.850 214 N HA -0.107 4.633 4.740 -0.000 0.000 0.324 214 N C -0.572 175.160 175.510 0.370 0.000 1.182 214 N CA 0.495 53.696 53.050 0.252 0.000 1.177 214 N CB -1.199 37.497 38.487 0.349 0.000 1.424 214 N HN 0.272 nan 8.380 nan 0.000 0.536 215 N N 0.464 119.322 118.700 0.263 0.000 2.399 215 N HA 0.082 4.822 4.740 -0.000 0.000 0.284 215 N C -0.714 174.852 175.510 0.093 0.000 1.025 215 N CA -0.451 52.709 53.050 0.182 0.000 0.885 215 N CB 1.386 39.993 38.487 0.202 0.000 1.339 215 N HN -0.064 nan 8.380 nan 0.000 0.487 216 K N 1.764 122.202 120.400 0.065 0.000 2.486 216 K HA -0.197 4.123 4.320 -0.000 0.000 0.257 216 K C 1.234 177.851 176.600 0.029 0.000 1.024 216 K CA 1.784 58.094 56.287 0.040 0.000 1.122 216 K CB -0.258 32.257 32.500 0.024 0.000 0.758 216 K HN 0.953 nan 8.250 nan 0.000 0.461 217 G N 2.000 110.815 108.800 0.026 0.000 4.825 217 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.224 217 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.224 217 G C 0.674 175.586 174.900 0.021 0.000 1.356 217 G CA 0.472 45.583 45.100 0.019 0.000 0.966 217 G HN 1.635 nan 8.290 nan 0.000 0.690 218 G N -1.026 107.788 108.800 0.023 0.000 2.414 218 G HA2 0.573 4.533 3.960 -0.000 0.000 0.191 218 G HA3 0.573 4.533 3.960 -0.000 0.000 0.191 218 G C -0.045 174.864 174.900 0.015 0.000 1.082 218 G CA 0.927 46.041 45.100 0.023 0.000 0.785 218 G HN 2.423 nan 8.290 nan 0.000 0.484 219 A N -0.242 122.586 122.820 0.013 0.000 2.594 219 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 219 A C -0.533 177.050 177.584 -0.002 0.000 1.105 219 A CA -0.643 51.395 52.037 0.003 0.000 0.694 219 A CB 1.237 20.235 19.000 -0.004 0.000 1.291 219 A HN 0.103 nan 8.150 nan 0.000 0.410 220 D N 1.216 121.610 120.400 -0.010 0.000 2.378 220 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 220 D C -0.033 176.230 176.300 -0.063 0.000 1.180 220 D CA 0.545 54.531 54.000 -0.025 0.000 0.895 220 D CB 0.503 41.293 40.800 -0.017 0.000 1.192 220 D HN 0.428 nan 8.370 nan 0.000 0.438 221 Q N -0.128 119.615 119.800 -0.095 0.000 2.288 221 Q HA 0.426 4.766 4.340 -0.000 0.000 0.254 221 Q C -0.726 175.153 176.000 -0.203 0.000 0.932 221 Q CA -0.361 55.360 55.803 -0.137 0.000 0.902 221 Q CB 1.455 30.112 28.738 -0.135 0.000 1.203 221 Q HN 0.408 nan 8.270 nan 0.000 0.415 222 A N 5.315 127.992 122.820 -0.237 0.000 2.341 222 A HA 0.435 4.755 4.320 -0.000 0.000 0.326 222 A C -0.272 176.996 177.584 -0.527 0.000 1.402 222 A CA -0.488 51.353 52.037 -0.327 0.000 0.957 222 A CB 0.038 18.869 19.000 -0.282 0.000 1.151 222 A HN 0.662 nan 8.150 nan 0.000 0.533 223 I N 4.576 124.888 120.570 -0.431 0.000 2.371 223 I HA 0.284 4.454 4.170 -0.000 0.000 0.282 223 I C -0.891 175.115 176.117 -0.185 0.000 1.031 223 I CA -0.434 60.635 61.300 -0.385 0.000 1.180 223 I CB 0.441 38.348 38.000 -0.155 0.000 1.336 223 I HN 0.568 nan 8.210 nan 0.000 0.467 224 F N 4.753 124.731 119.950 0.047 0.000 2.375 224 F HA 0.591 5.118 4.527 -0.000 0.000 0.333 224 F C -0.666 175.212 175.800 0.130 0.000 1.104 224 F CA -1.606 56.446 58.000 0.087 0.000 1.149 224 F CB 0.096 39.106 39.000 0.016 0.000 1.190 224 F HN 0.105 nan 8.300 nan 0.000 0.533 225 F N 2.534 122.577 119.950 0.155 0.000 2.500 225 F HA 0.523 5.050 4.527 0.000 0.000 0.349 225 F C -2.245 173.577 175.800 0.036 0.000 1.127 225 F CA -2.708 55.324 58.000 0.054 0.000 0.998 225 F CB 1.376 40.281 39.000 -0.159 0.000 1.237 225 F HN 0.300 nan 8.300 nan 0.000 0.439 226 P HA 0.088 nan 4.420 nan 0.000 0.272 226 P C -0.835 176.585 177.300 0.201 0.000 1.239 226 P CA -0.053 63.121 63.100 0.125 0.000 0.807 226 P CB 0.483 32.233 31.700 0.083 0.000 0.951 227 S N -0.810 114.980 115.700 0.150 0.000 2.668 227 S HA 0.739 5.209 4.470 -0.000 0.000 0.277 227 S C -0.846 173.824 174.600 0.117 0.000 1.170 227 S CA -0.729 57.576 58.200 0.175 0.000 0.994 227 S CB 0.274 63.548 63.200 0.123 0.000 1.051 227 S HN 0.246 nan 8.310 nan 0.000 0.484 228 I N 1.392 122.035 120.570 0.122 0.000 3.145 228 I HA 0.637 4.807 4.170 -0.000 0.000 0.313 228 I C -0.615 175.544 176.117 0.070 0.000 1.122 228 I CA -1.024 60.324 61.300 0.081 0.000 0.987 228 I CB 2.555 40.599 38.000 0.073 0.000 1.236 228 I HN 0.660 nan 8.210 nan 0.000 0.453 229 K N 2.713 123.143 120.400 0.050 0.000 2.443 229 K HA 0.543 4.863 4.320 -0.000 0.000 0.252 229 K C -1.320 175.300 176.600 0.032 0.000 0.933 229 K CA -0.655 55.657 56.287 0.042 0.000 0.792 229 K CB 1.694 34.216 32.500 0.035 0.000 1.185 229 K HN 0.391 nan 8.250 nan 0.000 0.425 230 K N 0.000 120.418 120.400 0.030 0.000 2.780 230 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 230 K CA 0.000 56.301 56.287 0.023 0.000 0.838 230 K CB 0.000 32.514 32.500 0.024 0.000 1.064 230 K HN 0.000 nan 8.250 nan 0.000 0.543