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 3nzx_1_O DATA FIRST_RESID 4 DATA SEQUENCE MTDRYSISLT SFSPSGTKGQ IDYALTAVKQ GVTSLGIKAT NGVVIATEKK DATA SEQUENCE SSSPLAMSET LSKVSLLTPD IGAVYSGMGP DYRVLVDKSR KVAHTSYKRY DATA SEQUENCE GEYPPTKLLV SEVAKIMQEA TQSGGVRPFG VSLLIAGHDE FNGFLYQVDP DATA SEQUENCE SGSYFPWKAT AIGKGSVAAK TFLEKRWNDE LELEDAIHIA LLTLKESXVE DATA SEQUENCE GEFNGDIELA IIGDGPRFRK LTSQEINDRL EAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.304 176.300 0.007 0.000 1.140 4 M CA 0.000 55.305 55.300 0.008 0.000 0.988 4 M CB 0.000 32.605 32.600 0.008 0.000 1.302 5 T N 2.710 117.272 114.554 0.013 0.000 0.547 5 T HA -0.136 4.214 4.350 -0.000 0.000 0.773 5 T C -0.821 173.895 174.700 0.026 0.000 0.992 5 T CA 0.999 63.108 62.100 0.015 0.000 4.073 5 T CB -0.890 67.980 68.868 0.003 0.000 2.301 5 T HN 0.700 nan 8.240 nan 0.000 0.397 6 D N 2.551 122.979 120.400 0.046 0.000 2.383 6 D HA 0.009 4.649 4.640 -0.000 0.000 0.275 6 D C 1.314 177.648 176.300 0.057 0.000 1.344 6 D CA 0.020 54.075 54.000 0.091 0.000 0.984 6 D CB 0.401 41.255 40.800 0.090 0.000 1.104 6 D HN 0.458 nan 8.370 nan 0.000 0.524 7 R N 3.226 123.725 120.500 -0.003 0.000 2.334 7 R HA -0.014 4.326 4.340 -0.000 0.000 0.220 7 R C 0.011 176.231 176.300 -0.134 0.000 0.917 7 R CA -0.080 55.964 56.100 -0.094 0.000 1.073 7 R CB 0.221 30.420 30.300 -0.168 0.000 1.056 7 R HN 0.447 nan 8.270 nan 0.000 0.506 8 Y N 1.922 122.217 120.300 -0.008 0.000 2.632 8 Y HA 0.063 4.612 4.550 -0.000 0.000 0.336 8 Y C 0.507 176.401 175.900 -0.010 0.000 1.237 8 Y CA -0.485 57.610 58.100 -0.009 0.000 1.595 8 Y CB 0.258 38.710 38.460 -0.013 0.000 1.508 8 Y HN -0.039 nan 8.280 nan 0.000 0.480 9 S N 1.651 117.407 115.700 0.093 0.000 2.509 9 S HA 0.846 5.316 4.470 -0.000 0.000 0.297 9 S C -0.043 174.589 174.600 0.053 0.000 1.118 9 S CA -0.374 57.862 58.200 0.061 0.000 1.074 9 S CB 2.142 65.359 63.200 0.030 0.000 1.038 9 S HN 0.383 nan 8.310 nan 0.000 0.498 10 I N 0.082 120.478 120.570 -0.289 0.000 1.259 10 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 10 I C -0.549 175.223 176.117 -0.576 0.000 0.671 10 I CA 0.102 61.089 61.300 -0.521 0.000 3.125 10 I CB -1.369 36.102 38.000 -0.883 0.000 1.739 10 I HN 0.745 nan 8.210 nan 0.000 0.524 11 S N 0.862 116.580 115.700 0.030 0.000 2.537 11 S HA 0.727 5.197 4.470 -0.000 0.000 0.270 11 S C -0.025 174.576 174.600 0.002 0.000 1.142 11 S CA -0.532 57.672 58.200 0.005 0.000 0.870 11 S CB 2.412 65.604 63.200 -0.013 0.000 1.112 11 S HN 0.363 nan 8.310 nan 0.000 0.466 12 L N 1.043 122.251 121.223 -0.025 0.000 2.693 12 L HA 0.222 4.562 4.340 -0.000 0.000 0.235 12 L C 0.850 177.684 176.870 -0.059 0.000 1.127 12 L CA 0.371 55.191 54.840 -0.033 0.000 0.914 12 L CB 0.192 42.215 42.059 -0.060 0.000 1.193 12 L HN 0.593 nan 8.230 nan 0.000 0.502 13 T N -1.571 112.932 114.554 -0.086 0.000 2.061 13 T HA 0.407 4.757 4.350 -0.000 0.000 0.190 13 T C 0.447 175.038 174.700 -0.181 0.000 0.781 13 T CA 0.522 62.536 62.100 -0.142 0.000 1.192 13 T CB 0.779 69.552 68.868 -0.160 0.000 2.891 13 T HN 0.373 nan 8.240 nan 0.000 0.450 14 S N 0.174 116.068 115.700 0.323 0.000 3.245 14 S HA -0.187 4.283 4.470 -0.000 0.000 0.631 14 S C -0.845 173.846 174.600 0.152 0.000 2.821 14 S CA 0.161 58.465 58.200 0.174 0.000 3.266 14 S CB -1.619 61.702 63.200 0.202 0.000 0.314 14 S HN 0.579 nan 8.310 nan 0.000 1.621 15 F N 1.289 121.231 119.950 -0.013 0.000 2.588 15 F HA 0.630 5.157 4.527 -0.000 0.000 0.314 15 F C 0.508 176.303 175.800 -0.010 0.000 1.134 15 F CA 0.063 58.055 58.000 -0.014 0.000 0.961 15 F CB 2.340 41.337 39.000 -0.006 0.000 1.239 15 F HN 0.965 nan 8.300 nan 0.000 0.448 16 S N 1.723 117.522 115.700 0.166 0.000 2.672 16 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 16 S C -2.162 172.502 174.600 0.106 0.000 1.207 16 S CA -1.280 56.981 58.200 0.100 0.000 1.002 16 S CB 1.645 64.881 63.200 0.060 0.000 0.998 16 S HN 0.378 nan 8.310 nan 0.000 0.542 17 P HA -0.135 nan 4.420 nan 0.000 0.217 17 P C 1.530 178.858 177.300 0.047 0.000 1.148 17 P CA 1.622 64.753 63.100 0.051 0.000 0.828 17 P CB -0.150 31.574 31.700 0.040 0.000 0.783 18 S N -2.712 113.021 115.700 0.055 0.000 2.522 18 S HA 0.183 4.653 4.470 -0.000 0.000 0.227 18 S C 1.796 176.432 174.600 0.060 0.000 0.986 18 S CA 0.910 59.139 58.200 0.049 0.000 0.929 18 S CB -0.844 62.385 63.200 0.048 0.000 0.769 18 S HN 0.316 nan 8.310 nan 0.000 0.529 19 G N 1.663 110.522 108.800 0.098 0.000 3.079 19 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.214 19 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.214 19 G C 0.986 176.017 174.900 0.219 0.000 1.335 19 G CA 0.549 45.734 45.100 0.143 0.000 0.822 19 G HN 1.394 nan 8.290 nan 0.000 0.545 20 T N 0.942 115.437 114.554 -0.098 0.000 3.120 20 T HA -0.151 4.199 4.350 -0.000 0.000 0.275 20 T C 1.510 176.144 174.700 -0.110 0.000 1.237 20 T CA 2.199 64.250 62.100 -0.081 0.000 2.854 20 T CB -0.984 67.847 68.868 -0.062 0.000 0.685 20 T HN 1.053 nan 8.240 nan 0.000 0.481 21 K N 0.189 120.616 120.400 0.045 0.000 3.074 21 K HA -0.373 3.947 4.320 -0.000 0.000 0.194 21 K C 2.390 179.012 176.600 0.037 0.000 0.817 21 K CA 2.227 58.536 56.287 0.036 0.000 0.879 21 K CB -1.911 30.607 32.500 0.030 0.000 1.612 21 K HN 0.599 nan 8.250 nan 0.000 0.587 22 G N 0.920 109.509 108.800 -0.351 0.000 2.816 22 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.229 22 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.229 22 G C 1.260 175.575 174.900 -0.975 0.000 1.158 22 G CA 1.766 46.429 45.100 -0.728 0.000 0.761 22 G HN 0.375 nan 8.290 nan 0.000 0.636 23 Q N 0.079 119.570 119.800 -0.515 0.000 2.181 23 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 23 Q C 2.797 178.696 176.000 -0.169 0.000 0.980 23 Q CA 1.017 56.657 55.803 -0.273 0.000 0.862 23 Q CB -0.241 28.416 28.738 -0.135 0.000 0.905 23 Q HN 0.699 nan 8.270 nan 0.000 0.429 24 I N 0.676 121.141 120.570 -0.177 0.000 2.353 24 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 24 I C 1.535 177.627 176.117 -0.041 0.000 1.119 24 I CA 0.826 62.083 61.300 -0.071 0.000 1.417 24 I CB -0.200 37.764 38.000 -0.060 0.000 1.078 24 I HN 0.052 nan 8.210 nan 0.000 0.421 25 D N 0.511 120.837 120.400 -0.123 0.000 2.084 25 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 25 D C 2.130 178.512 176.300 0.137 0.000 0.990 25 D CA 1.565 55.550 54.000 -0.024 0.000 0.826 25 D CB -0.398 40.349 40.800 -0.088 0.000 0.971 25 D HN 0.255 nan 8.370 nan 0.000 0.453 26 Y N 1.240 121.552 120.300 0.020 0.000 2.224 26 Y HA -0.020 4.530 4.550 -0.000 0.000 0.289 26 Y C 2.508 178.425 175.900 0.028 0.000 1.146 26 Y CA 0.208 58.319 58.100 0.019 0.000 1.182 26 Y CB -1.337 37.128 38.460 0.008 0.000 0.983 26 Y HN -0.084 nan 8.280 nan 0.000 0.524 27 A N 0.276 123.199 122.820 0.172 0.000 1.908 27 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 27 A C 2.415 180.075 177.584 0.126 0.000 1.181 27 A CA 1.573 53.686 52.037 0.127 0.000 0.627 27 A CB -1.189 17.870 19.000 0.098 0.000 0.818 27 A HN 0.449 nan 8.150 nan 0.000 0.445 28 L N -0.739 120.555 121.223 0.120 0.000 2.079 28 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 28 L C 2.780 179.713 176.870 0.104 0.000 1.081 28 L CA 1.765 56.672 54.840 0.112 0.000 0.752 28 L CB -0.665 41.457 42.059 0.105 0.000 0.896 28 L HN 0.366 nan 8.230 nan 0.000 0.433 29 T N -0.434 114.191 114.554 0.118 0.000 2.788 29 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 29 T C 1.971 176.715 174.700 0.073 0.000 1.044 29 T CA 1.237 63.392 62.100 0.093 0.000 1.139 29 T CB -0.192 68.735 68.868 0.099 0.000 0.867 29 T HN 0.466 nan 8.240 nan 0.000 0.454 30 A N 1.007 123.878 122.820 0.086 0.000 1.902 30 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 30 A C 2.553 180.182 177.584 0.076 0.000 1.181 30 A CA 1.359 53.442 52.037 0.076 0.000 0.623 30 A CB -0.945 18.109 19.000 0.089 0.000 0.818 30 A HN 0.374 nan 8.150 nan 0.000 0.443 31 V N 0.370 120.336 119.914 0.088 0.000 2.407 31 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 31 V C 2.459 178.580 176.094 0.045 0.000 1.055 31 V CA 2.045 64.393 62.300 0.081 0.000 1.049 31 V CB -0.635 31.246 31.823 0.097 0.000 0.662 31 V HN 0.427 nan 8.190 nan 0.000 0.455 32 K N 0.121 120.548 120.400 0.045 0.000 2.147 32 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 32 K C 2.152 178.759 176.600 0.012 0.000 1.049 32 K CA 1.133 57.435 56.287 0.025 0.000 0.936 32 K CB -0.218 32.300 32.500 0.031 0.000 0.722 32 K HN 0.531 nan 8.250 nan 0.000 0.446 33 Q N -0.291 119.520 119.800 0.018 0.000 2.378 33 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 33 Q C 1.085 177.085 176.000 0.000 0.000 0.954 33 Q CA 0.304 56.113 55.803 0.009 0.000 0.901 33 Q CB -0.294 28.454 28.738 0.016 0.000 0.981 33 Q HN 0.160 nan 8.270 nan 0.000 0.483 34 G N 0.963 109.762 108.800 -0.002 0.000 2.544 34 G HA2 0.288 4.248 3.960 -0.000 0.000 0.242 34 G HA3 0.288 4.248 3.960 -0.000 0.000 0.242 34 G C 0.052 174.911 174.900 -0.069 0.000 1.247 34 G CA -0.541 44.540 45.100 -0.030 0.000 0.840 34 G HN 0.018 nan 8.290 nan 0.000 0.578 35 V N 0.945 120.800 119.914 -0.098 0.000 2.788 35 V HA 0.008 4.128 4.120 -0.000 0.000 0.307 35 V C 1.294 177.308 176.094 -0.133 0.000 1.069 35 V CA 0.147 62.384 62.300 -0.105 0.000 1.173 35 V CB 0.653 32.406 31.823 -0.116 0.000 0.925 35 V HN 0.799 nan 8.190 nan 0.000 0.492 36 T N 4.470 118.967 114.554 -0.094 0.000 2.926 36 T HA 0.386 4.736 4.350 -0.000 0.000 0.307 36 T C 0.196 174.827 174.700 -0.114 0.000 1.059 36 T CA 0.031 62.076 62.100 -0.093 0.000 1.122 36 T CB 0.573 69.405 68.868 -0.059 0.000 0.972 36 T HN 1.058 nan 8.240 nan 0.000 0.545 37 S N 1.838 117.466 115.700 -0.120 0.000 2.556 37 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 37 S C -1.293 173.252 174.600 -0.092 0.000 1.135 37 S CA -1.114 57.016 58.200 -0.117 0.000 0.858 37 S CB 1.393 64.485 63.200 -0.181 0.000 1.114 37 S HN 0.657 nan 8.310 nan 0.000 0.468 38 L N -1.821 119.362 121.223 -0.067 0.000 2.654 38 L HA 1.096 5.436 4.340 -0.000 0.000 0.257 38 L C -0.283 176.561 176.870 -0.044 0.000 1.093 38 L CA -0.663 54.133 54.840 -0.073 0.000 0.903 38 L CB 0.916 42.939 42.059 -0.060 0.000 1.520 38 L HN 1.179 nan 8.230 nan 0.000 0.402 39 G N 0.180 108.947 108.800 -0.056 0.000 2.753 39 G HA2 0.714 4.674 3.960 -0.000 0.000 0.297 39 G HA3 0.714 4.674 3.960 -0.000 0.000 0.297 39 G C -1.979 172.915 174.900 -0.010 0.000 1.430 39 G CA -0.450 44.643 45.100 -0.012 0.000 1.040 39 G HN 0.507 nan 8.290 nan 0.000 0.530 40 I N 0.782 121.372 120.570 0.034 0.000 2.498 40 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 40 I C 0.005 176.194 176.117 0.119 0.000 1.032 40 I CA -0.805 60.546 61.300 0.084 0.000 1.073 40 I CB 2.456 40.529 38.000 0.122 0.000 1.251 40 I HN 0.404 nan 8.210 nan 0.000 0.426 41 K N 4.558 125.073 120.400 0.191 0.000 2.211 41 K HA 0.856 5.176 4.320 -0.000 0.000 0.275 41 K C -0.541 176.220 176.600 0.269 0.000 1.024 41 K CA -0.332 56.072 56.287 0.195 0.000 0.887 41 K CB 1.129 33.746 32.500 0.194 0.000 1.084 41 K HN 0.817 nan 8.250 nan 0.000 0.463 42 A N 1.788 124.642 122.820 0.058 0.000 2.352 42 A HA 0.294 4.614 4.320 -0.000 0.000 0.299 42 A C 1.011 178.567 177.584 -0.045 0.000 1.160 42 A CA -0.175 51.851 52.037 -0.017 0.000 0.933 42 A CB 0.553 19.486 19.000 -0.110 0.000 1.387 42 A HN 0.862 nan 8.150 nan 0.000 0.487 43 T N -1.737 112.778 114.554 -0.065 0.000 3.023 43 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 43 T C 0.531 175.221 174.700 -0.017 0.000 1.093 43 T CA 1.302 63.399 62.100 -0.006 0.000 1.129 43 T CB -0.356 68.503 68.868 -0.015 0.000 0.899 43 T HN 0.756 nan 8.240 nan 0.000 0.491 44 N N 0.754 119.338 118.700 -0.194 0.000 2.517 44 N HA 0.443 5.183 4.740 -0.000 0.000 0.285 44 N C 0.224 175.227 175.510 -0.845 0.000 1.528 44 N CA -0.086 52.810 53.050 -0.256 0.000 0.892 44 N CB 0.846 39.295 38.487 -0.064 0.000 1.356 44 N HN 0.617 nan 8.380 nan 0.000 0.495 45 G N -0.755 107.181 108.800 -1.440 0.000 2.328 45 G HA2 0.369 4.329 3.960 -0.000 0.000 0.299 45 G HA3 0.369 4.329 3.960 -0.000 0.000 0.299 45 G C -2.269 172.255 174.900 -0.626 0.000 1.435 45 G CA -0.537 43.794 45.100 -1.281 0.000 0.865 45 G HN 0.076 nan 8.290 nan 0.000 0.601 46 V N -0.702 119.044 119.914 -0.281 0.000 2.962 46 V HA 0.858 4.978 4.120 -0.000 0.000 0.313 46 V C -0.590 175.490 176.094 -0.024 0.000 1.099 46 V CA -0.881 61.386 62.300 -0.055 0.000 0.971 46 V CB 1.841 33.722 31.823 0.097 0.000 1.028 46 V HN 1.430 nan 8.190 nan 0.000 0.430 47 V N 5.409 125.326 119.914 0.005 0.000 2.638 47 V HA 0.740 4.860 4.120 -0.000 0.000 0.306 47 V C -0.965 175.143 176.094 0.022 0.000 1.052 47 V CA -0.462 61.837 62.300 -0.001 0.000 0.885 47 V CB 1.722 33.539 31.823 -0.010 0.000 0.999 47 V HN 0.819 nan 8.190 nan 0.000 0.424 48 I N 4.627 125.210 120.570 0.022 0.000 2.545 48 I HA 1.051 5.221 4.170 -0.000 0.000 0.292 48 I C -0.336 175.789 176.117 0.014 0.000 1.040 48 I CA -0.646 60.674 61.300 0.034 0.000 1.068 48 I CB 1.907 39.956 38.000 0.080 0.000 1.251 48 I HN 0.831 nan 8.210 nan 0.000 0.424 49 A N 3.330 126.152 122.820 0.003 0.000 2.609 49 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 49 A C -0.674 176.894 177.584 -0.027 0.000 1.096 49 A CA -0.486 51.546 52.037 -0.009 0.000 0.684 49 A CB 2.075 21.072 19.000 -0.004 0.000 1.282 49 A HN 0.885 nan 8.150 nan 0.000 0.412 50 T N -0.748 113.784 114.554 -0.036 0.000 2.718 50 T HA 0.449 4.799 4.350 -0.000 0.000 0.306 50 T C -1.761 172.911 174.700 -0.048 0.000 1.485 50 T CA -0.335 61.728 62.100 -0.062 0.000 0.997 50 T CB 1.450 70.242 68.868 -0.127 0.000 1.504 50 T HN 0.856 nan 8.240 nan 0.000 0.497 51 E N 1.391 121.561 120.200 -0.050 0.000 2.227 51 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 51 E C -0.647 175.929 176.600 -0.040 0.000 1.015 51 E CA -0.518 55.865 56.400 -0.028 0.000 0.823 51 E CB 0.697 30.398 29.700 0.001 0.000 1.081 51 E HN 0.352 nan 8.360 nan 0.000 0.396 52 K N 4.213 124.595 120.400 -0.030 0.000 2.142 52 K HA 0.050 4.370 4.320 -0.000 0.000 0.250 52 K C -0.293 176.303 176.600 -0.007 0.000 1.148 52 K CA -0.269 56.008 56.287 -0.016 0.000 1.040 52 K CB 0.277 32.769 32.500 -0.012 0.000 1.569 52 K HN 0.166 nan 8.250 nan 0.000 0.361 53 K N 2.000 122.395 120.400 -0.007 0.000 2.408 53 K HA -0.001 4.319 4.320 -0.000 0.000 0.231 53 K C -0.122 176.484 176.600 0.010 0.000 1.261 53 K CA 0.082 56.369 56.287 -0.000 0.000 1.193 53 K CB -0.533 31.963 32.500 -0.007 0.000 1.431 53 K HN 0.164 nan 8.250 nan 0.000 0.243 54 S N 1.319 117.025 115.700 0.010 0.000 2.563 54 S HA -0.038 4.432 4.470 -0.000 0.000 0.294 54 S C 0.583 175.192 174.600 0.015 0.000 1.279 54 S CA -0.032 58.177 58.200 0.014 0.000 1.069 54 S CB 0.330 63.537 63.200 0.011 0.000 0.828 54 S HN 0.613 nan 8.310 nan 0.000 0.497 55 S N 3.103 118.814 115.700 0.019 0.000 2.631 55 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 55 S C 0.109 174.718 174.600 0.014 0.000 0.958 55 S CA 0.052 58.262 58.200 0.017 0.000 0.920 55 S CB -0.157 63.056 63.200 0.022 0.000 0.776 55 S HN 0.707 nan 8.310 nan 0.000 0.517 56 S N 0.792 116.500 115.700 0.013 0.000 2.669 56 S HA 0.208 4.678 4.470 -0.000 0.000 0.304 56 S C -2.691 171.915 174.600 0.010 0.000 1.021 56 S CA -0.824 57.383 58.200 0.011 0.000 0.854 56 S CB 1.051 64.258 63.200 0.011 0.000 1.048 56 S HN -0.059 nan 8.310 nan 0.000 0.452 57 P HA 0.044 nan 4.420 nan 0.000 0.228 57 P C 1.301 178.605 177.300 0.007 0.000 1.151 57 P CA 0.548 63.651 63.100 0.007 0.000 0.770 57 P CB 0.067 31.770 31.700 0.006 0.000 0.786 58 L N -1.092 120.136 121.223 0.008 0.000 2.341 58 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 58 L C 1.473 178.348 176.870 0.009 0.000 1.115 58 L CA -0.093 54.752 54.840 0.008 0.000 0.820 58 L CB -0.533 41.531 42.059 0.008 0.000 0.944 58 L HN -0.099 nan 8.230 nan 0.000 0.452 59 A N 0.616 123.443 122.820 0.011 0.000 2.407 59 A HA 0.386 4.706 4.320 -0.000 0.000 0.248 59 A C 0.095 177.687 177.584 0.013 0.000 1.082 59 A CA -0.144 51.901 52.037 0.014 0.000 0.785 59 A CB 0.176 19.186 19.000 0.017 0.000 1.020 59 A HN 0.192 nan 8.150 nan 0.000 0.489 60 M N 3.233 122.842 119.600 0.015 0.000 2.080 60 M HA 0.130 4.610 4.480 -0.000 0.000 0.350 60 M C 1.232 177.543 176.300 0.018 0.000 1.143 60 M CA -0.170 55.138 55.300 0.014 0.000 1.064 60 M CB 1.033 33.642 32.600 0.014 0.000 1.429 60 M HN 0.915 nan 8.290 nan 0.000 0.418 61 S N 1.217 116.926 115.700 0.016 0.000 2.440 61 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 61 S C 1.171 175.785 174.600 0.024 0.000 1.010 61 S CA 1.427 59.639 58.200 0.019 0.000 0.972 61 S CB -0.326 62.880 63.200 0.011 0.000 0.774 61 S HN 0.715 nan 8.310 nan 0.000 0.501 62 E N 2.230 122.442 120.200 0.020 0.000 2.047 62 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 62 E C 2.170 178.791 176.600 0.034 0.000 0.987 62 E CA 1.448 57.863 56.400 0.025 0.000 0.799 62 E CB -1.277 28.434 29.700 0.019 0.000 0.752 62 E HN 0.822 nan 8.360 nan 0.000 0.449 63 T N -0.895 113.677 114.554 0.031 0.000 3.440 63 T HA -0.028 4.322 4.350 -0.000 0.000 0.260 63 T C 0.433 175.159 174.700 0.044 0.000 1.188 63 T CA 0.311 62.431 62.100 0.033 0.000 1.020 63 T CB -0.438 68.446 68.868 0.027 0.000 0.963 63 T HN 0.050 nan 8.240 nan 0.000 0.556 64 L N 0.962 122.217 121.223 0.053 0.000 2.529 64 L HA 0.405 4.745 4.340 -0.000 0.000 0.258 64 L C -0.926 176.000 176.870 0.092 0.000 1.032 64 L CA -0.410 54.474 54.840 0.073 0.000 0.899 64 L CB 1.646 43.746 42.059 0.068 0.000 1.174 64 L HN 0.054 nan 8.230 nan 0.000 0.458 65 S N 2.696 118.464 115.700 0.114 0.000 2.430 65 S HA 0.287 4.757 4.470 -0.000 0.000 0.289 65 S C 0.849 175.582 174.600 0.222 0.000 1.143 65 S CA -0.567 57.719 58.200 0.143 0.000 1.067 65 S CB 1.494 64.778 63.200 0.140 0.000 0.964 65 S HN 0.556 nan 8.310 nan 0.000 0.485 66 K N 1.576 122.095 120.400 0.199 0.000 2.305 66 K HA 0.117 4.437 4.320 -0.000 0.000 0.199 66 K C -0.028 176.717 176.600 0.242 0.000 1.047 66 K CA 0.514 56.943 56.287 0.236 0.000 0.976 66 K CB 0.294 32.847 32.500 0.089 0.000 0.765 66 K HN 0.331 nan 8.250 nan 0.000 0.474 67 V N 1.879 121.931 119.914 0.231 0.000 2.370 67 V HA 0.180 4.300 4.120 -0.000 0.000 0.279 67 V C -0.497 175.790 176.094 0.322 0.000 1.029 67 V CA -0.441 62.022 62.300 0.272 0.000 0.870 67 V CB 1.471 33.416 31.823 0.202 0.000 0.984 67 V HN 0.041 nan 8.190 nan 0.000 0.451 68 S N 5.025 120.922 115.700 0.328 0.000 2.542 68 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 68 S C -0.597 173.951 174.600 -0.087 0.000 1.089 68 S CA -0.569 57.717 58.200 0.143 0.000 0.961 68 S CB 2.028 65.267 63.200 0.064 0.000 1.062 68 S HN 0.697 nan 8.310 nan 0.000 0.483 69 L N 3.840 124.815 121.223 -0.412 0.000 2.331 69 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 69 L C 0.005 176.624 176.870 -0.417 0.000 1.106 69 L CA -0.333 53.970 54.840 -0.895 0.000 0.824 69 L CB 0.189 41.592 42.059 -1.093 0.000 1.142 69 L HN 0.762 nan 8.230 nan 0.000 0.443 70 L N 3.028 124.048 121.223 -0.339 0.000 2.347 70 L HA 0.217 4.557 4.340 -0.000 0.000 0.196 70 L C 0.922 177.687 176.870 -0.175 0.000 1.072 70 L CA 0.677 55.404 54.840 -0.188 0.000 0.817 70 L CB -0.104 41.881 42.059 -0.123 0.000 1.029 70 L HN 0.773 nan 8.230 nan 0.000 0.478 71 T N -4.255 110.154 114.554 -0.241 0.000 2.887 71 T HA 0.369 4.719 4.350 -0.000 0.000 0.292 71 T C -2.328 172.122 174.700 -0.416 0.000 1.087 71 T CA -1.842 60.036 62.100 -0.371 0.000 1.009 71 T CB 1.838 70.504 68.868 -0.336 0.000 1.203 71 T HN -0.194 nan 8.240 nan 0.000 0.518 72 P HA 0.080 nan 4.420 nan 0.000 0.231 72 P C -0.033 177.216 177.300 -0.085 0.000 1.158 72 P CA 0.912 63.843 63.100 -0.281 0.000 0.763 72 P CB 0.057 31.584 31.700 -0.288 0.000 0.805 73 D N -0.728 119.617 120.400 -0.092 0.000 2.563 73 D HA 0.292 4.932 4.640 -0.000 0.000 0.237 73 D C 0.478 176.843 176.300 0.108 0.000 1.282 73 D CA 0.041 54.084 54.000 0.071 0.000 0.816 73 D CB 0.995 41.847 40.800 0.087 0.000 1.066 73 D HN 0.263 nan 8.370 nan 0.000 0.501 74 I N 0.434 121.024 120.570 0.034 0.000 2.607 74 I HA 0.515 4.685 4.170 -0.000 0.000 0.290 74 I C 0.060 176.183 176.117 0.010 0.000 1.129 74 I CA -0.918 60.420 61.300 0.063 0.000 1.042 74 I CB 2.533 40.530 38.000 -0.005 0.000 1.242 74 I HN -0.172 nan 8.210 nan 0.000 0.421 75 G N 3.525 112.441 108.800 0.193 0.000 2.630 75 G HA2 0.907 4.867 3.960 -0.000 0.000 0.296 75 G HA3 0.907 4.867 3.960 -0.000 0.000 0.296 75 G C -1.657 173.372 174.900 0.214 0.000 1.285 75 G CA -0.656 44.574 45.100 0.217 0.000 0.958 75 G HN 0.798 nan 8.290 nan 0.000 0.479 76 A N -1.003 121.957 122.820 0.234 0.000 2.556 76 A HA 0.895 5.215 4.320 -0.000 0.000 0.294 76 A C -1.387 176.399 177.584 0.336 0.000 1.091 76 A CA -0.703 51.493 52.037 0.264 0.000 0.704 76 A CB 2.022 21.169 19.000 0.244 0.000 1.300 76 A HN 1.890 nan 8.150 nan 0.000 0.406 77 V N 0.730 120.809 119.914 0.275 0.000 3.188 77 V HA 0.870 4.990 4.120 -0.000 0.000 0.305 77 V C -1.741 174.404 176.094 0.086 0.000 1.232 77 V CA -0.362 62.021 62.300 0.139 0.000 1.043 77 V CB 2.405 34.265 31.823 0.062 0.000 1.068 77 V HN 1.793 nan 8.190 nan 0.000 0.439 78 Y N 0.818 120.916 120.300 -0.337 0.000 2.896 78 Y HA 0.905 5.455 4.550 -0.000 0.000 0.317 78 Y C -0.922 174.868 175.900 -0.184 0.000 1.444 78 Y CA -1.235 56.712 58.100 -0.256 0.000 1.084 78 Y CB 1.400 39.614 38.460 -0.409 0.000 1.382 78 Y HN 0.492 nan 8.280 nan 0.000 0.471 79 S N 0.001 115.496 115.700 -0.343 0.000 2.566 79 S HA 0.728 5.198 4.470 -0.000 0.000 0.273 79 S C -0.290 174.339 174.600 0.048 0.000 1.157 79 S CA -0.124 57.877 58.200 -0.333 0.000 0.938 79 S CB 1.151 64.252 63.200 -0.166 0.000 1.087 79 S HN 1.805 nan 8.310 nan 0.000 0.474 80 G N 2.666 111.517 108.800 0.085 0.000 2.250 80 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.196 80 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.196 80 G C -1.242 173.836 174.900 0.297 0.000 1.308 80 G CA -0.916 44.304 45.100 0.201 0.000 1.207 80 G HN 0.621 nan 8.290 nan 0.000 0.505 81 M N 2.689 122.440 119.600 0.252 0.000 2.341 81 M HA 0.364 4.844 4.480 -0.000 0.000 0.336 81 M C 1.777 178.174 176.300 0.162 0.000 1.489 81 M CA 0.566 55.982 55.300 0.193 0.000 1.278 81 M CB 0.809 33.490 32.600 0.135 0.000 1.657 81 M HN 0.866 nan 8.290 nan 0.000 0.455 82 G N 4.094 113.010 108.800 0.194 0.000 2.553 82 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 82 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 82 G C -1.004 173.895 174.900 -0.002 0.000 1.195 82 G CA 0.875 46.002 45.100 0.044 0.000 0.779 82 G HN 0.508 nan 8.290 nan 0.000 0.577 83 P HA -0.084 nan 4.420 nan 0.000 0.216 83 P C 1.164 178.490 177.300 0.045 0.000 1.157 83 P CA 1.629 64.753 63.100 0.039 0.000 0.880 83 P CB -0.045 31.680 31.700 0.043 0.000 0.791 84 D N -2.152 118.300 120.400 0.087 0.000 2.104 84 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 84 D C 1.839 178.197 176.300 0.096 0.000 0.994 84 D CA 1.115 55.227 54.000 0.186 0.000 0.830 84 D CB -1.132 39.840 40.800 0.288 0.000 0.959 84 D HN 0.212 nan 8.370 nan 0.000 0.452 85 Y N 1.636 121.819 120.300 -0.195 0.000 2.128 85 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 85 Y C 2.416 178.169 175.900 -0.245 0.000 1.154 85 Y CA 1.936 59.821 58.100 -0.358 0.000 1.149 85 Y CB -0.245 37.653 38.460 -0.935 0.000 0.976 85 Y HN -0.185 nan 8.280 nan 0.000 0.505 86 R N 0.234 120.586 120.500 -0.247 0.000 2.097 86 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 86 R C 2.361 178.516 176.300 -0.241 0.000 1.135 86 R CA 2.951 58.888 56.100 -0.272 0.000 0.934 86 R CB -0.893 29.356 30.300 -0.086 0.000 0.846 86 R HN 0.465 nan 8.270 nan 0.000 0.431 87 V N -0.837 119.008 119.914 -0.116 0.000 2.490 87 V HA -0.174 3.946 4.120 -0.000 0.000 0.250 87 V C 2.158 178.173 176.094 -0.132 0.000 1.061 87 V CA 1.680 63.938 62.300 -0.070 0.000 1.064 87 V CB -0.629 31.217 31.823 0.039 0.000 0.670 87 V HN 0.308 nan 8.190 nan 0.000 0.461 88 L N -0.349 120.739 121.223 -0.224 0.000 2.141 88 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 88 L C 2.636 179.313 176.870 -0.322 0.000 1.094 88 L CA 1.298 55.936 54.840 -0.336 0.000 0.763 88 L CB -0.295 41.502 42.059 -0.438 0.000 0.908 88 L HN 0.276 nan 8.230 nan 0.000 0.437 89 V N -0.652 119.012 119.914 -0.417 0.000 2.379 89 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 89 V C 2.044 178.000 176.094 -0.231 0.000 1.044 89 V CA 1.595 63.667 62.300 -0.380 0.000 1.036 89 V CB -0.444 31.061 31.823 -0.529 0.000 0.664 89 V HN 0.409 nan 8.190 nan 0.000 0.453 90 D N 0.398 120.680 120.400 -0.197 0.000 2.104 90 D HA -0.167 4.473 4.640 -0.000 0.000 0.194 90 D C 2.252 178.490 176.300 -0.103 0.000 0.994 90 D CA 1.375 55.298 54.000 -0.129 0.000 0.830 90 D CB -0.158 40.583 40.800 -0.099 0.000 0.959 90 D HN 0.420 nan 8.370 nan 0.000 0.452 91 K N 0.413 120.750 120.400 -0.106 0.000 2.057 91 K HA -0.022 4.298 4.320 -0.000 0.000 0.207 91 K C 2.346 178.898 176.600 -0.080 0.000 1.049 91 K CA 0.966 57.206 56.287 -0.080 0.000 0.931 91 K CB -0.044 32.408 32.500 -0.080 0.000 0.714 91 K HN -0.077 nan 8.250 nan 0.000 0.440 92 S N 0.869 116.500 115.700 -0.115 0.000 2.382 92 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 92 S C 1.867 176.438 174.600 -0.049 0.000 1.027 92 S CA 1.214 59.355 58.200 -0.098 0.000 0.991 92 S CB -0.134 62.986 63.200 -0.133 0.000 0.823 92 S HN 0.260 nan 8.310 nan 0.000 0.469 93 R N 1.018 121.485 120.500 -0.054 0.000 2.092 93 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 93 R C 2.438 178.777 176.300 0.065 0.000 1.119 93 R CA 1.182 57.282 56.100 0.001 0.000 0.970 93 R CB -0.140 30.130 30.300 -0.049 0.000 0.864 93 R HN 0.291 nan 8.270 nan 0.000 0.440 94 K N 0.487 120.887 120.400 -0.000 0.000 2.062 94 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 94 K C 1.924 178.568 176.600 0.073 0.000 1.051 94 K CA 0.915 57.206 56.287 0.005 0.000 0.941 94 K CB -0.035 32.444 32.500 -0.033 0.000 0.719 94 K HN 0.032 nan 8.250 nan 0.000 0.440 95 V N 1.108 121.049 119.914 0.045 0.000 2.759 95 V HA -0.143 3.977 4.120 -0.000 0.000 0.256 95 V C 2.022 178.173 176.094 0.094 0.000 1.080 95 V CA 1.816 64.147 62.300 0.051 0.000 1.101 95 V CB -0.291 31.538 31.823 0.010 0.000 0.698 95 V HN 0.456 nan 8.190 nan 0.000 0.477 96 A N -1.327 121.565 122.820 0.119 0.000 2.015 96 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 96 A C 1.863 179.530 177.584 0.138 0.000 1.163 96 A CA 2.057 54.170 52.037 0.127 0.000 0.646 96 A CB -0.612 18.476 19.000 0.147 0.000 0.806 96 A HN 0.745 nan 8.150 nan 0.000 0.448 97 H N -0.607 118.503 119.070 0.067 0.000 2.300 97 H HA -0.019 4.537 4.556 -0.000 0.000 0.312 97 H C 2.720 178.061 175.328 0.020 0.000 1.057 97 H CA 2.240 58.309 56.048 0.036 0.000 1.380 97 H CB -0.685 29.088 29.762 0.019 0.000 1.424 97 H HN 0.559 nan 8.280 nan 0.000 0.534 98 T N -1.684 112.962 114.554 0.154 0.000 2.699 98 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 98 T C 1.904 176.623 174.700 0.032 0.000 1.036 98 T CA 1.877 64.014 62.100 0.063 0.000 1.147 98 T CB -0.579 68.313 68.868 0.040 0.000 0.862 98 T HN 0.132 nan 8.240 nan 0.000 0.446 99 S N -0.684 115.056 115.700 0.067 0.000 2.577 99 S HA 0.375 4.845 4.470 -0.000 0.000 0.219 99 S C 0.343 175.024 174.600 0.136 0.000 0.962 99 S CA -0.472 57.768 58.200 0.067 0.000 0.921 99 S CB -0.067 63.184 63.200 0.084 0.000 0.789 99 S HN 0.668 nan 8.310 nan 0.000 0.497 100 Y N 0.465 120.763 120.300 -0.004 0.000 3.331 100 Y HA 0.297 4.847 4.550 -0.000 0.000 0.172 100 Y C 1.694 177.582 175.900 -0.020 0.000 0.942 100 Y CA 0.060 58.193 58.100 0.055 0.000 1.797 100 Y CB -0.153 38.347 38.460 0.067 0.000 1.426 100 Y HN -0.093 nan 8.280 nan 0.000 0.316 101 K N 0.974 121.431 120.400 0.095 0.000 2.063 101 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 101 K C 1.074 177.591 176.600 -0.139 0.000 1.048 101 K CA 1.635 57.836 56.287 -0.143 0.000 0.928 101 K CB -0.142 32.038 32.500 -0.533 0.000 0.713 101 K HN 0.214 nan 8.250 nan 0.000 0.442 102 R N 0.565 121.002 120.500 -0.105 0.000 2.514 102 R HA -0.061 4.279 4.340 -0.000 0.000 0.216 102 R C 0.479 176.673 176.300 -0.176 0.000 1.295 102 R CA 0.034 56.073 56.100 -0.102 0.000 1.246 102 R CB -0.408 29.863 30.300 -0.048 0.000 1.057 102 R HN 0.318 nan 8.270 nan 0.000 0.490 103 Y N 0.522 120.663 120.300 -0.266 0.000 2.453 103 Y HA -0.313 4.237 4.550 -0.000 0.000 0.254 103 Y C 2.004 177.823 175.900 -0.135 0.000 1.234 103 Y CA 1.376 59.338 58.100 -0.230 0.000 1.590 103 Y CB -0.903 37.341 38.460 -0.361 0.000 0.970 103 Y HN 0.482 nan 8.280 nan 0.000 0.641 104 G N -0.056 108.732 108.800 -0.019 0.000 2.153 104 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.252 104 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.252 104 G C -0.081 174.791 174.900 -0.047 0.000 0.994 104 G CA 0.454 45.526 45.100 -0.048 0.000 0.698 104 G HN 0.607 nan 8.290 nan 0.000 0.521 105 E N -1.110 119.093 120.200 0.005 0.000 2.390 105 E HA 0.595 4.945 4.350 -0.000 0.000 0.277 105 E C -0.862 175.754 176.600 0.028 0.000 0.939 105 E CA -1.433 54.972 56.400 0.009 0.000 0.769 105 E CB 1.108 30.879 29.700 0.118 0.000 1.251 105 E HN 0.107 nan 8.360 nan 0.000 0.450 106 Y N 1.368 121.698 120.300 0.050 0.000 2.457 106 Y HA 0.159 4.709 4.550 -0.000 0.000 0.341 106 Y C -1.641 174.099 175.900 -0.267 0.000 1.240 106 Y CA -1.232 56.829 58.100 -0.065 0.000 1.437 106 Y CB 0.216 38.623 38.460 -0.089 0.000 1.328 106 Y HN 0.347 nan 8.280 nan 0.000 0.588 107 P HA 0.079 nan 4.420 nan 0.000 0.271 107 P C -2.648 174.346 177.300 -0.509 0.000 1.218 107 P CA -1.418 60.995 63.100 -1.144 0.000 0.780 107 P CB 0.601 31.710 31.700 -0.986 0.000 0.901 108 P HA 0.041 nan 4.420 nan 0.000 0.275 108 P C 0.934 178.119 177.300 -0.193 0.000 1.228 108 P CA 0.028 62.996 63.100 -0.221 0.000 0.786 108 P CB 0.277 31.880 31.700 -0.160 0.000 0.927 109 T N 2.126 116.619 114.554 -0.101 0.000 2.649 109 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 109 T C 1.645 176.211 174.700 -0.225 0.000 1.036 109 T CA 2.447 64.505 62.100 -0.070 0.000 1.157 109 T CB -0.561 68.371 68.868 0.107 0.000 0.861 109 T HN 0.620 nan 8.240 nan 0.000 0.445 110 K N 1.413 121.669 120.400 -0.239 0.000 2.057 110 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 110 K C 2.304 178.656 176.600 -0.414 0.000 1.049 110 K CA 1.324 57.329 56.287 -0.470 0.000 0.931 110 K CB -0.660 31.722 32.500 -0.196 0.000 0.714 110 K HN 0.292 nan 8.250 nan 0.000 0.440 111 L N 0.646 121.710 121.223 -0.265 0.000 2.056 111 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 111 L C 2.613 179.342 176.870 -0.236 0.000 1.078 111 L CA 0.440 55.154 54.840 -0.211 0.000 0.749 111 L CB -0.476 41.502 42.059 -0.135 0.000 0.901 111 L HN 0.178 nan 8.230 nan 0.000 0.433 112 L N -0.452 120.619 121.223 -0.254 0.000 2.083 112 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 112 L C 2.350 179.066 176.870 -0.257 0.000 1.083 112 L CA 1.540 56.255 54.840 -0.208 0.000 0.752 112 L CB -0.410 41.545 42.059 -0.174 0.000 0.899 112 L HN -0.102 nan 8.230 nan 0.000 0.433 113 V N -1.142 118.550 119.914 -0.371 0.000 2.343 113 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 113 V C 2.768 178.489 176.094 -0.621 0.000 1.051 113 V CA 1.865 63.870 62.300 -0.492 0.000 1.036 113 V CB -0.492 30.890 31.823 -0.736 0.000 0.654 113 V HN 0.626 nan 8.190 nan 0.000 0.451 114 S N -1.058 114.254 115.700 -0.646 0.000 2.382 114 S HA -0.195 4.275 4.470 -0.000 0.000 0.228 114 S C 1.996 176.441 174.600 -0.258 0.000 1.027 114 S CA 1.415 59.301 58.200 -0.524 0.000 0.991 114 S CB -0.207 62.811 63.200 -0.303 0.000 0.823 114 S HN 0.617 nan 8.310 nan 0.000 0.469 115 E N 0.720 120.800 120.200 -0.201 0.000 2.047 115 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 115 E C 2.312 178.838 176.600 -0.123 0.000 0.987 115 E CA 1.100 57.432 56.400 -0.114 0.000 0.799 115 E CB -0.804 28.848 29.700 -0.080 0.000 0.752 115 E HN 0.411 nan 8.360 nan 0.000 0.449 116 V N 1.985 121.800 119.914 -0.166 0.000 2.255 116 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 116 V C 2.526 178.533 176.094 -0.145 0.000 1.051 116 V CA 2.048 64.249 62.300 -0.166 0.000 1.018 116 V CB -1.040 30.677 31.823 -0.176 0.000 0.641 116 V HN 0.266 nan 8.190 nan 0.000 0.445 117 A N -0.420 122.306 122.820 -0.157 0.000 1.917 117 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 117 A C 2.367 179.947 177.584 -0.007 0.000 1.182 117 A CA 2.413 54.413 52.037 -0.061 0.000 0.633 117 A CB -0.558 18.423 19.000 -0.031 0.000 0.819 117 A HN 0.556 nan 8.150 nan 0.000 0.448 118 K N -0.236 120.149 120.400 -0.025 0.000 2.026 118 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 118 K C 1.885 178.498 176.600 0.021 0.000 1.048 118 K CA 1.592 57.884 56.287 0.009 0.000 0.929 118 K CB -0.319 32.181 32.500 -0.001 0.000 0.713 118 K HN 0.515 nan 8.250 nan 0.000 0.439 119 I N 0.933 121.499 120.570 -0.007 0.000 2.208 119 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 119 I C 2.491 178.675 176.117 0.111 0.000 1.097 119 I CA 1.531 62.846 61.300 0.024 0.000 1.363 119 I CB -0.398 37.568 38.000 -0.058 0.000 1.051 119 I HN 0.330 nan 8.210 nan 0.000 0.413 120 M N -0.262 119.365 119.600 0.045 0.000 2.175 120 M HA -0.204 4.276 4.480 -0.000 0.000 0.264 120 M C 2.389 178.795 176.300 0.177 0.000 1.063 120 M CA 1.478 56.882 55.300 0.174 0.000 1.119 120 M CB -0.513 32.122 32.600 0.057 0.000 1.377 120 M HN 0.241 nan 8.290 nan 0.000 0.415 121 Q N 1.367 121.228 119.800 0.101 0.000 2.084 121 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 121 Q C 1.500 177.543 176.000 0.072 0.000 0.978 121 Q CA 1.875 57.725 55.803 0.079 0.000 0.844 121 Q CB -0.168 28.608 28.738 0.063 0.000 0.898 121 Q HN 0.596 nan 8.270 nan 0.000 0.426 122 E N -0.009 120.239 120.200 0.080 0.000 2.118 122 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 122 E C 1.597 178.229 176.600 0.053 0.000 0.992 122 E CA 1.012 57.450 56.400 0.063 0.000 0.804 122 E CB -0.151 29.588 29.700 0.066 0.000 0.741 122 E HN 0.425 nan 8.360 nan 0.000 0.458 123 A N 0.378 123.252 122.820 0.090 0.000 2.255 123 A HA -0.041 4.279 4.320 -0.000 0.000 0.206 123 A C 1.821 179.391 177.584 -0.025 0.000 1.193 123 A CA 0.898 52.938 52.037 0.004 0.000 0.794 123 A CB -0.147 18.825 19.000 -0.048 0.000 0.794 123 A HN 0.083 nan 8.150 nan 0.000 0.481 124 T N -1.841 112.715 114.554 0.003 0.000 3.001 124 T HA 0.139 4.489 4.350 -0.000 0.000 0.251 124 T C 1.568 176.238 174.700 -0.050 0.000 1.040 124 T CA 0.878 62.961 62.100 -0.028 0.000 0.985 124 T CB 0.225 69.089 68.868 -0.007 0.000 1.011 124 T HN 0.645 nan 8.240 nan 0.000 0.509 125 Q N -0.360 119.426 119.800 -0.023 0.000 2.279 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.261 125 Q C 0.248 176.243 176.000 -0.007 0.000 0.796 125 Q CA -0.013 55.779 55.803 -0.019 0.000 0.971 125 Q CB 0.783 29.523 28.738 0.003 0.000 1.179 125 Q HN 0.191 nan 8.270 nan 0.000 0.505 126 S N 0.539 116.238 115.700 -0.002 0.000 2.569 126 S HA 0.268 4.738 4.470 -0.000 0.000 0.274 126 S C 0.333 174.931 174.600 -0.002 0.000 1.353 126 S CA 0.270 58.472 58.200 0.002 0.000 1.023 126 S CB 0.720 63.921 63.200 0.002 0.000 0.876 126 S HN 0.430 nan 8.310 nan 0.000 0.540 127 G N -0.490 108.317 108.800 0.012 0.000 2.467 127 G HA2 0.462 4.422 3.960 -0.000 0.000 0.257 127 G HA3 0.462 4.422 3.960 -0.000 0.000 0.257 127 G C 0.969 175.883 174.900 0.025 0.000 1.227 127 G CA -0.108 45.009 45.100 0.028 0.000 0.835 127 G HN 1.440 nan 8.290 nan 0.000 0.556 128 G N -0.814 108.006 108.800 0.034 0.000 2.153 128 G HA2 0.029 3.989 3.960 -0.000 0.000 0.252 128 G HA3 0.029 3.989 3.960 -0.000 0.000 0.252 128 G C 0.329 175.152 174.900 -0.128 0.000 0.994 128 G CA 1.057 46.139 45.100 -0.029 0.000 0.698 128 G HN 2.026 nan 8.290 nan 0.000 0.521 129 V N -3.462 116.384 119.914 -0.112 0.000 3.141 129 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 129 V C -0.032 175.973 176.094 -0.148 0.000 1.157 129 V CA -0.927 61.283 62.300 -0.150 0.000 1.041 129 V CB 1.798 33.530 31.823 -0.151 0.000 1.071 129 V HN 0.928 nan 8.190 nan 0.000 0.441 130 R N 0.527 120.920 120.500 -0.179 0.000 2.778 130 R HA 0.811 5.151 4.340 -0.000 0.000 0.277 130 R C -2.954 173.230 176.300 -0.193 0.000 0.977 130 R CA -1.864 54.146 56.100 -0.149 0.000 0.950 130 R CB 1.353 31.579 30.300 -0.123 0.000 1.165 130 R HN 0.497 nan 8.270 nan 0.000 0.474 131 P HA 0.012 nan 4.420 nan 0.000 0.271 131 P C -0.953 176.284 177.300 -0.104 0.000 1.233 131 P CA -0.102 62.953 63.100 -0.076 0.000 0.789 131 P CB 0.284 31.985 31.700 0.001 0.000 0.951 132 F N 0.006 119.966 119.950 0.017 0.000 2.484 132 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 132 F C 1.777 177.606 175.800 0.049 0.000 1.101 132 F CA 0.486 58.502 58.000 0.028 0.000 1.251 132 F CB 0.137 39.155 39.000 0.030 0.000 1.132 132 F HN 0.271 nan 8.300 nan 0.000 0.570 133 G N 3.070 111.998 108.800 0.214 0.000 3.741 133 G HA2 0.443 4.403 3.960 -0.000 0.000 0.263 133 G HA3 0.443 4.403 3.960 -0.000 0.000 0.263 133 G C -0.730 174.291 174.900 0.201 0.000 1.175 133 G CA -0.002 45.200 45.100 0.170 0.000 1.642 133 G HN 0.605 nan 8.290 nan 0.000 0.644 134 V N -3.545 116.506 119.914 0.228 0.000 3.188 134 V HA 0.891 5.011 4.120 -0.000 0.000 0.305 134 V C -0.729 175.485 176.094 0.200 0.000 1.232 134 V CA -1.030 61.410 62.300 0.234 0.000 1.043 134 V CB 1.956 33.931 31.823 0.253 0.000 1.068 134 V HN 0.005 nan 8.190 nan 0.000 0.439 135 S N 2.047 117.868 115.700 0.202 0.000 2.557 135 S HA 0.839 5.309 4.470 -0.000 0.000 0.291 135 S C -0.723 173.989 174.600 0.186 0.000 1.116 135 S CA -0.612 57.691 58.200 0.172 0.000 0.992 135 S CB 1.199 64.486 63.200 0.145 0.000 1.028 135 S HN 0.759 nan 8.310 nan 0.000 0.484 136 L N 3.118 124.449 121.223 0.179 0.000 2.322 136 L HA 0.682 5.022 4.340 -0.000 0.000 0.269 136 L C -0.896 176.079 176.870 0.174 0.000 1.012 136 L CA -0.921 54.036 54.840 0.196 0.000 0.815 136 L CB 1.067 43.240 42.059 0.189 0.000 1.295 136 L HN 0.355 nan 8.230 nan 0.000 0.438 137 L N 2.992 124.316 121.223 0.169 0.000 2.406 137 L HA 0.534 4.874 4.340 -0.000 0.000 0.270 137 L C -0.992 175.989 176.870 0.185 0.000 0.982 137 L CA -0.260 54.677 54.840 0.161 0.000 0.843 137 L CB 2.075 44.188 42.059 0.089 0.000 1.225 137 L HN 0.477 nan 8.230 nan 0.000 0.412 138 I N 2.963 123.662 120.570 0.215 0.000 2.404 138 I HA 0.640 4.810 4.170 -0.000 0.000 0.293 138 I C 0.101 176.365 176.117 0.244 0.000 0.992 138 I CA -0.210 61.214 61.300 0.207 0.000 1.149 138 I CB 2.031 40.125 38.000 0.156 0.000 1.315 138 I HN 0.587 nan 8.210 nan 0.000 0.446 139 A N 4.465 127.421 122.820 0.228 0.000 2.343 139 A HA 0.959 5.279 4.320 -0.000 0.000 0.316 139 A C -0.242 177.498 177.584 0.259 0.000 1.104 139 A CA -0.363 51.820 52.037 0.243 0.000 0.768 139 A CB 1.385 20.511 19.000 0.210 0.000 1.213 139 A HN 0.850 nan 8.150 nan 0.000 0.456 140 G N 0.428 109.396 108.800 0.281 0.000 2.663 140 G HA2 0.604 4.564 3.960 -0.000 0.000 0.299 140 G HA3 0.604 4.564 3.960 -0.000 0.000 0.299 140 G C -1.740 173.338 174.900 0.296 0.000 1.372 140 G CA -0.380 44.879 45.100 0.264 0.000 0.781 140 G HN 1.087 nan 8.290 nan 0.000 0.491 141 H N 0.082 119.194 119.070 0.069 0.000 2.954 141 H HA 0.555 5.111 4.556 -0.000 0.000 0.361 141 H C -1.825 173.446 175.328 -0.096 0.000 1.122 141 H CA -0.316 55.664 56.048 -0.114 0.000 1.217 141 H CB 2.457 31.995 29.762 -0.373 0.000 1.776 141 H HN 0.755 nan 8.280 nan 0.000 0.533 142 D N 1.903 121.852 120.400 -0.751 0.000 2.756 142 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 142 D C 0.808 176.774 176.300 -0.556 0.000 1.186 142 D CA -0.824 52.917 54.000 -0.432 0.000 0.845 142 D CB 1.945 42.647 40.800 -0.163 0.000 1.610 142 D HN 0.526 nan 8.370 nan 0.000 0.465 143 E N 0.514 120.589 120.200 -0.207 0.000 2.136 143 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 143 E C 0.471 176.928 176.600 -0.238 0.000 1.019 143 E CA 1.503 57.807 56.400 -0.159 0.000 0.819 143 E CB -0.057 29.628 29.700 -0.025 0.000 0.739 143 E HN 0.591 nan 8.360 nan 0.000 0.458 144 F N -0.398 119.467 119.950 -0.141 0.000 2.765 144 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 144 F C 1.547 177.293 175.800 -0.091 0.000 1.111 144 F CA 0.150 58.095 58.000 -0.091 0.000 1.359 144 F CB 0.400 39.363 39.000 -0.062 0.000 1.097 144 F HN 0.010 nan 8.300 nan 0.000 0.577 145 N N -0.839 117.859 118.700 -0.002 0.000 2.145 145 N HA 0.205 4.945 4.740 -0.000 0.000 0.219 145 N C 1.292 176.758 175.510 -0.074 0.000 1.266 145 N CA 0.861 53.906 53.050 -0.008 0.000 0.902 145 N CB 1.170 39.670 38.487 0.021 0.000 1.078 145 N HN 0.284 nan 8.380 nan 0.000 0.513 146 G N 1.672 110.319 108.800 -0.255 0.000 2.547 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.271 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.271 146 G C -0.329 174.417 174.900 -0.255 0.000 1.209 146 G CA -0.158 44.774 45.100 -0.279 0.000 0.959 146 G HN 0.161 nan 8.290 nan 0.000 0.563 147 F N -0.348 119.728 119.950 0.209 0.000 2.368 147 F HA 0.794 5.321 4.527 0.000 0.000 0.315 147 F C 0.634 176.512 175.800 0.130 0.000 1.145 147 F CA -0.033 58.090 58.000 0.205 0.000 1.095 147 F CB 1.535 40.651 39.000 0.194 0.000 1.286 147 F HN 0.609 nan 8.300 nan 0.000 0.530 148 L N 1.506 122.703 121.223 -0.043 0.000 2.705 148 L HA 0.429 4.769 4.340 -0.000 0.000 0.260 148 L C -2.183 174.631 176.870 -0.092 0.000 0.921 148 L CA -0.468 54.402 54.840 0.050 0.000 0.948 148 L CB 0.948 43.063 42.059 0.094 0.000 1.427 148 L HN 0.515 nan 8.230 nan 0.000 0.432 149 Y N 2.271 122.714 120.300 0.237 0.000 2.570 149 Y HA 0.709 5.259 4.550 -0.000 0.000 0.345 149 Y C -0.385 175.705 175.900 0.317 0.000 1.014 149 Y CA -0.451 57.821 58.100 0.286 0.000 1.063 149 Y CB 2.173 40.735 38.460 0.170 0.000 1.272 149 Y HN 0.613 nan 8.280 nan 0.000 0.477 150 Q N 1.512 121.664 119.800 0.586 0.000 2.340 150 Q HA 0.730 5.070 4.340 -0.000 0.000 0.268 150 Q C -2.114 174.059 176.000 0.288 0.000 1.031 150 Q CA -0.802 55.280 55.803 0.466 0.000 0.804 150 Q CB 2.023 31.198 28.738 0.727 0.000 1.286 150 Q HN 0.597 nan 8.270 nan 0.000 0.448 151 V N 3.609 123.639 119.914 0.194 0.000 2.483 151 V HA 0.357 4.477 4.120 -0.000 0.000 0.297 151 V C -0.707 175.455 176.094 0.114 0.000 1.027 151 V CA -0.843 61.515 62.300 0.097 0.000 0.855 151 V CB 1.762 33.616 31.823 0.052 0.000 0.995 151 V HN 0.794 nan 8.190 nan 0.000 0.424 152 D N 5.142 125.597 120.400 0.092 0.000 2.387 152 D HA 0.414 5.054 4.640 -0.000 0.000 0.255 152 D C -1.675 174.697 176.300 0.121 0.000 1.081 152 D CA -1.946 52.140 54.000 0.143 0.000 0.994 152 D CB 1.760 42.681 40.800 0.201 0.000 1.127 152 D HN 0.171 nan 8.370 nan 0.000 0.513 153 P HA -0.145 nan 4.420 nan 0.000 0.218 153 P C 1.067 178.438 177.300 0.117 0.000 1.146 153 P CA 1.392 64.580 63.100 0.146 0.000 0.813 153 P CB 0.168 31.951 31.700 0.138 0.000 0.778 154 S N -2.286 113.471 115.700 0.095 0.000 2.481 154 S HA 0.127 4.597 4.470 -0.000 0.000 0.231 154 S C 1.762 176.403 174.600 0.068 0.000 0.996 154 S CA 0.873 59.115 58.200 0.070 0.000 0.942 154 S CB -1.094 62.149 63.200 0.071 0.000 0.768 154 S HN 0.283 nan 8.310 nan 0.000 0.520 155 G N 0.234 109.078 108.800 0.072 0.000 2.179 155 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 155 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 155 G C 0.090 175.032 174.900 0.070 0.000 0.990 155 G CA 0.002 45.145 45.100 0.073 0.000 0.646 155 G HN 0.616 nan 8.290 nan 0.000 0.517 156 S N 0.267 115.961 115.700 -0.009 0.000 2.580 156 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 156 S C -0.239 174.106 174.600 -0.424 0.000 1.329 156 S CA 0.291 58.374 58.200 -0.195 0.000 1.036 156 S CB 0.669 63.794 63.200 -0.126 0.000 0.919 156 S HN 1.011 nan 8.310 nan 0.000 0.515 157 Y N -0.315 119.569 120.300 -0.694 0.000 2.588 157 Y HA 0.857 5.407 4.550 -0.000 0.000 0.343 157 Y C -1.396 173.998 175.900 -0.843 0.000 1.065 157 Y CA -1.884 55.745 58.100 -0.785 0.000 1.038 157 Y CB 0.878 39.178 38.460 -0.266 0.000 1.297 157 Y HN 0.487 nan 8.280 nan 0.000 0.467 158 F N 0.160 120.293 119.950 0.305 0.000 2.619 158 F HA 0.734 5.261 4.527 -0.000 0.000 0.308 158 F C -3.052 172.777 175.800 0.048 0.000 1.097 158 F CA -2.769 55.267 58.000 0.061 0.000 0.953 158 F CB 1.918 40.788 39.000 -0.216 0.000 1.287 158 F HN 0.274 nan 8.300 nan 0.000 0.446 159 P HA 0.315 nan 4.420 nan 0.000 0.288 159 P C -1.640 175.398 177.300 -0.437 0.000 1.267 159 P CA -0.213 62.638 63.100 -0.415 0.000 0.815 159 P CB 1.368 32.806 31.700 -0.436 0.000 0.989 160 W N 1.504 122.680 121.300 -0.206 0.000 2.882 160 W HA 0.444 5.104 4.660 -0.000 0.000 0.345 160 W C 1.439 177.807 176.519 -0.252 0.000 1.125 160 W CA -0.491 56.743 57.345 -0.185 0.000 1.167 160 W CB 1.868 31.253 29.460 -0.125 0.000 1.431 160 W HN 0.273 nan 8.180 nan 0.000 0.543 161 K N 1.263 121.607 120.400 -0.094 0.000 2.166 161 K HA 0.478 4.798 4.320 -0.000 0.000 0.201 161 K C 0.229 176.586 176.600 -0.404 0.000 1.052 161 K CA 0.776 56.792 56.287 -0.453 0.000 0.969 161 K CB 0.437 32.193 32.500 -1.241 0.000 0.761 161 K HN 0.350 nan 8.250 nan 0.000 0.459 162 A N 0.124 122.773 122.820 -0.285 0.000 2.590 162 A HA 0.549 4.869 4.320 -0.000 0.000 0.294 162 A C -0.987 176.443 177.584 -0.256 0.000 1.046 162 A CA -0.531 51.377 52.037 -0.214 0.000 0.684 162 A CB 1.791 20.640 19.000 -0.252 0.000 1.279 162 A HN -0.053 nan 8.150 nan 0.000 0.415 163 T N -0.975 113.364 114.554 -0.359 0.000 2.722 163 T HA 0.781 5.131 4.350 -0.000 0.000 0.314 163 T C -1.581 172.871 174.700 -0.413 0.000 1.675 163 T CA 0.501 62.225 62.100 -0.625 0.000 1.003 163 T CB 1.129 69.055 68.868 -1.570 0.000 1.602 163 T HN 2.512 nan 8.240 nan 0.000 0.496 164 A N 1.634 124.222 122.820 -0.388 0.000 2.498 164 A HA 0.941 5.261 4.320 -0.000 0.000 0.298 164 A C -1.007 176.453 177.584 -0.208 0.000 1.075 164 A CA -0.794 51.107 52.037 -0.227 0.000 0.714 164 A CB 1.078 19.995 19.000 -0.138 0.000 1.299 164 A HN 1.252 nan 8.150 nan 0.000 0.407 165 I N -1.656 118.832 120.570 -0.137 0.000 2.969 165 I HA 0.946 5.116 4.170 -0.000 0.000 0.307 165 I C 0.324 176.395 176.117 -0.076 0.000 1.149 165 I CA -0.323 60.923 61.300 -0.090 0.000 1.008 165 I CB 2.072 40.040 38.000 -0.053 0.000 1.232 165 I HN 1.955 nan 8.210 nan 0.000 0.435 166 G N 2.761 111.532 108.800 -0.048 0.000 2.582 166 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.222 166 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.222 166 G C 0.148 175.025 174.900 -0.039 0.000 1.311 166 G CA 0.101 45.172 45.100 -0.049 0.000 0.915 166 G HN 1.055 nan 8.290 nan 0.000 0.528 167 K N -0.401 119.975 120.400 -0.039 0.000 1.984 167 K HA -0.232 4.088 4.320 -0.000 0.000 0.232 167 K C 2.052 178.633 176.600 -0.031 0.000 1.016 167 K CA 2.610 58.878 56.287 -0.032 0.000 1.010 167 K CB -0.777 31.701 32.500 -0.036 0.000 0.739 167 K HN 1.192 nan 8.250 nan 0.000 0.450 168 G N -0.428 108.349 108.800 -0.038 0.000 4.084 168 G HA2 0.133 4.093 3.960 -0.000 0.000 0.293 168 G HA3 0.133 4.093 3.960 -0.000 0.000 0.293 168 G C 0.793 175.670 174.900 -0.039 0.000 1.303 168 G CA 0.267 45.344 45.100 -0.037 0.000 1.289 168 G HN 0.397 nan 8.290 nan 0.000 0.609 169 S N -0.454 115.220 115.700 -0.044 0.000 2.368 169 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 169 S C 2.281 176.850 174.600 -0.052 0.000 1.029 169 S CA 1.315 59.479 58.200 -0.060 0.000 0.988 169 S CB -0.376 62.783 63.200 -0.067 0.000 0.838 169 S HN 0.119 nan 8.310 nan 0.000 0.462 170 V N 3.058 122.951 119.914 -0.034 0.000 2.287 170 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 170 V C 3.189 179.276 176.094 -0.012 0.000 1.053 170 V CA 1.842 64.128 62.300 -0.023 0.000 1.027 170 V CB -1.727 30.088 31.823 -0.013 0.000 0.646 170 V HN 0.680 nan 8.190 nan 0.000 0.447 171 A N 0.117 122.929 122.820 -0.012 0.000 1.858 171 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 171 A C 2.448 180.050 177.584 0.030 0.000 1.190 171 A CA 2.299 54.335 52.037 -0.002 0.000 0.617 171 A CB -0.967 18.017 19.000 -0.026 0.000 0.827 171 A HN 0.598 nan 8.150 nan 0.000 0.443 172 A N -0.388 122.442 122.820 0.017 0.000 1.902 172 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 172 A C 2.130 179.743 177.584 0.048 0.000 1.181 172 A CA 1.810 53.882 52.037 0.058 0.000 0.623 172 A CB -0.454 18.552 19.000 0.010 0.000 0.818 172 A HN 0.518 nan 8.150 nan 0.000 0.443 173 K N -0.970 119.418 120.400 -0.021 0.000 2.032 173 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 173 K C 2.150 178.749 176.600 -0.002 0.000 1.048 173 K CA 1.826 58.077 56.287 -0.060 0.000 0.927 173 K CB -0.522 31.920 32.500 -0.097 0.000 0.712 173 K HN 0.485 nan 8.250 nan 0.000 0.441 174 T N 1.139 115.714 114.554 0.034 0.000 2.746 174 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 174 T C 1.454 176.224 174.700 0.117 0.000 1.039 174 T CA 1.216 63.353 62.100 0.063 0.000 1.142 174 T CB -0.325 68.581 68.868 0.063 0.000 0.866 174 T HN 0.172 nan 8.240 nan 0.000 0.444 175 F N 1.531 121.470 119.950 -0.018 0.000 2.216 175 F HA 0.048 4.575 4.527 -0.000 0.000 0.300 175 F C 1.811 177.618 175.800 0.012 0.000 1.085 175 F CA 0.727 58.721 58.000 -0.010 0.000 1.326 175 F CB -0.559 38.425 39.000 -0.027 0.000 1.027 175 F HN 0.095 nan 8.300 nan 0.000 0.497 176 L N -0.180 120.976 121.223 -0.110 0.000 2.044 176 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 176 L C 2.350 179.176 176.870 -0.075 0.000 1.075 176 L CA 1.492 56.233 54.840 -0.166 0.000 0.747 176 L CB -0.818 41.192 42.059 -0.081 0.000 0.903 176 L HN 0.071 nan 8.230 nan 0.000 0.435 177 E N 0.326 120.513 120.200 -0.023 0.000 2.171 177 E HA -0.272 4.077 4.350 -0.000 0.000 0.197 177 E C 2.115 178.737 176.600 0.036 0.000 0.997 177 E CA 1.272 57.691 56.400 0.031 0.000 0.810 177 E CB -0.049 29.669 29.700 0.030 0.000 0.738 177 E HN 0.456 nan 8.360 nan 0.000 0.467 178 K N 0.099 120.484 120.400 -0.027 0.000 2.062 178 K HA -0.010 4.310 4.320 -0.000 0.000 0.205 178 K C 1.947 178.503 176.600 -0.073 0.000 1.051 178 K CA 0.709 56.976 56.287 -0.033 0.000 0.941 178 K CB 0.190 32.679 32.500 -0.018 0.000 0.719 178 K HN -0.027 nan 8.250 nan 0.000 0.440 179 R N -0.752 119.640 120.500 -0.180 0.000 2.300 179 R HA 0.037 4.377 4.340 -0.000 0.000 0.199 179 R C 0.295 176.565 176.300 -0.051 0.000 0.920 179 R CA 0.051 56.051 56.100 -0.167 0.000 1.046 179 R CB -0.249 29.837 30.300 -0.357 0.000 0.984 179 R HN 0.158 nan 8.270 nan 0.000 0.493 180 W N 3.371 124.593 121.300 -0.131 0.000 2.313 180 W HA 0.179 4.838 4.660 -0.000 0.000 0.328 180 W C -0.131 176.359 176.519 -0.048 0.000 1.197 180 W CA 0.087 57.385 57.345 -0.078 0.000 1.235 180 W CB 0.692 30.117 29.460 -0.058 0.000 1.158 180 W HN 0.158 nan 8.180 nan 0.000 0.578 181 N N 1.225 119.295 118.700 -1.051 0.000 2.710 181 N HA 0.169 4.909 4.740 -0.000 0.000 0.257 181 N C -0.844 173.688 175.510 -1.629 0.000 1.327 181 N CA -0.718 51.768 53.050 -0.939 0.000 0.861 181 N CB 1.124 39.349 38.487 -0.437 0.000 1.532 181 N HN 0.308 nan 8.380 nan 0.000 0.499 182 D N -0.997 118.836 120.400 -0.946 0.000 2.344 182 D HA 0.028 4.668 4.640 -0.000 0.000 0.242 182 D C -0.211 175.890 176.300 -0.331 0.000 1.159 182 D CA 0.322 53.976 54.000 -0.577 0.000 0.859 182 D CB -0.162 40.570 40.800 -0.114 0.000 0.925 182 D HN 0.771 nan 8.370 nan 0.000 0.510 183 E N -0.377 119.596 120.200 -0.378 0.000 2.676 183 E HA 0.190 4.540 4.350 -0.000 0.000 0.222 183 E C 0.168 176.635 176.600 -0.221 0.000 0.968 183 E CA -0.390 55.875 56.400 -0.224 0.000 1.090 183 E CB 0.842 30.441 29.700 -0.168 0.000 1.066 183 E HN 0.227 nan 8.360 nan 0.000 0.496 184 L N 2.273 123.308 121.223 -0.313 0.000 2.490 184 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 184 L C 0.901 177.679 176.870 -0.153 0.000 1.201 184 L CA 0.485 55.181 54.840 -0.239 0.000 0.869 184 L CB 0.262 42.143 42.059 -0.296 0.000 1.123 184 L HN 0.122 nan 8.230 nan 0.000 0.484 185 E N 1.859 121.989 120.200 -0.117 0.000 2.280 185 E HA 0.045 4.395 4.350 -0.000 0.000 0.261 185 E C 0.579 177.123 176.600 -0.093 0.000 1.088 185 E CA -0.583 55.759 56.400 -0.096 0.000 0.915 185 E CB 1.463 31.115 29.700 -0.079 0.000 1.141 185 E HN 0.460 nan 8.360 nan 0.000 0.433 186 L N 2.425 123.585 121.223 -0.104 0.000 2.012 186 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 186 L C 1.899 178.732 176.870 -0.061 0.000 1.073 186 L CA 1.889 56.666 54.840 -0.105 0.000 0.748 186 L CB -0.425 41.554 42.059 -0.133 0.000 0.891 186 L HN 0.515 nan 8.230 nan 0.000 0.431 187 E N -0.063 120.106 120.200 -0.051 0.000 2.110 187 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 187 E C 1.871 178.471 176.600 0.000 0.000 0.988 187 E CA 1.342 57.726 56.400 -0.027 0.000 0.804 187 E CB -0.303 29.375 29.700 -0.037 0.000 0.745 187 E HN 0.614 nan 8.360 nan 0.000 0.458 188 D N 0.458 120.845 120.400 -0.022 0.000 2.117 188 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 188 D C 1.834 178.160 176.300 0.044 0.000 0.987 188 D CA 1.402 55.400 54.000 -0.003 0.000 0.829 188 D CB -0.262 40.504 40.800 -0.056 0.000 0.961 188 D HN 0.156 nan 8.370 nan 0.000 0.460 189 A N 0.786 123.612 122.820 0.011 0.000 1.930 189 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 189 A C 2.364 179.976 177.584 0.047 0.000 1.175 189 A CA 0.716 52.772 52.037 0.032 0.000 0.627 189 A CB -0.656 18.357 19.000 0.022 0.000 0.815 189 A HN 0.181 nan 8.150 nan 0.000 0.443 190 I N -1.226 119.368 120.570 0.039 0.000 2.286 190 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 190 I C 2.513 178.680 176.117 0.084 0.000 1.115 190 I CA 1.903 63.229 61.300 0.042 0.000 1.392 190 I CB -0.525 37.489 38.000 0.023 0.000 1.065 190 I HN 0.553 nan 8.210 nan 0.000 0.418 191 H N 1.571 120.650 119.070 0.014 0.000 2.299 191 H HA -0.101 4.455 4.556 -0.000 0.000 0.302 191 H C 2.198 177.563 175.328 0.061 0.000 1.078 191 H CA 1.838 57.907 56.048 0.035 0.000 1.323 191 H CB -0.040 29.732 29.762 0.018 0.000 1.381 191 H HN 0.129 nan 8.280 nan 0.000 0.498 192 I N 0.459 121.066 120.570 0.062 0.000 2.335 192 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 192 I C 2.600 178.731 176.117 0.024 0.000 1.129 192 I CA 1.112 62.412 61.300 0.001 0.000 1.402 192 I CB -0.976 37.023 38.000 -0.001 0.000 1.069 192 I HN 0.433 nan 8.210 nan 0.000 0.424 193 A N 1.467 124.310 122.820 0.038 0.000 1.855 193 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 193 A C 2.342 179.975 177.584 0.081 0.000 1.191 193 A CA 1.168 53.238 52.037 0.054 0.000 0.613 193 A CB -0.834 18.190 19.000 0.040 0.000 0.829 193 A HN 0.360 nan 8.150 nan 0.000 0.442 194 L N -0.555 120.708 121.223 0.067 0.000 2.079 194 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 194 L C 2.563 179.520 176.870 0.145 0.000 1.081 194 L CA 0.993 55.920 54.840 0.146 0.000 0.752 194 L CB -0.529 41.590 42.059 0.100 0.000 0.896 194 L HN 0.397 nan 8.230 nan 0.000 0.433 195 L N -1.020 120.216 121.223 0.021 0.000 2.027 195 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 195 L C 2.628 179.536 176.870 0.062 0.000 1.074 195 L CA 1.518 56.369 54.840 0.018 0.000 0.745 195 L CB -0.852 41.277 42.059 0.117 0.000 0.898 195 L HN 0.240 nan 8.230 nan 0.000 0.433 196 T N 0.246 114.949 114.554 0.249 0.000 2.720 196 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 196 T C 1.818 176.545 174.700 0.044 0.000 1.037 196 T CA 1.227 63.474 62.100 0.245 0.000 1.144 196 T CB -0.272 68.755 68.868 0.266 0.000 0.864 196 T HN 0.069 nan 8.240 nan 0.000 0.444 197 L N 1.164 122.432 121.223 0.076 0.000 2.201 197 L HA 0.111 4.451 4.340 -0.000 0.000 0.212 197 L C 2.307 179.147 176.870 -0.051 0.000 1.105 197 L CA 1.552 56.454 54.840 0.104 0.000 0.775 197 L CB -0.486 41.730 42.059 0.261 0.000 0.913 197 L HN 0.108 nan 8.230 nan 0.000 0.440 198 K N -0.753 119.409 120.400 -0.398 0.000 2.148 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 198 K C 1.644 177.934 176.600 -0.517 0.000 1.050 198 K CA 1.131 56.814 56.287 -1.007 0.000 0.942 198 K CB 0.125 32.009 32.500 -1.028 0.000 0.724 198 K HN 0.271 nan 8.250 nan 0.000 0.446 199 E N 0.706 120.700 120.200 -0.344 0.000 2.268 199 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 199 E C 0.656 177.150 176.600 -0.177 0.000 0.995 199 E CA 0.404 56.645 56.400 -0.266 0.000 0.836 199 E CB 0.081 29.611 29.700 -0.283 0.000 0.763 199 E HN 0.166 nan 8.360 nan 0.000 0.491 203 E N 2.460 122.655 120.200 -0.008 0.000 2.016 203 E HA 0.152 4.502 4.350 -0.000 0.000 0.190 203 E C 1.560 178.159 176.600 -0.001 0.000 0.985 203 E CA 1.601 57.991 56.400 -0.017 0.000 0.802 203 E CB 0.005 29.697 29.700 -0.012 0.000 0.762 203 E HN 0.864 nan 8.360 nan 0.000 0.448 204 G N 0.348 109.162 108.800 0.023 0.000 2.975 204 G HA2 0.081 4.041 3.960 -0.000 0.000 0.159 204 G HA3 0.081 4.041 3.960 -0.000 0.000 0.159 204 G C -0.281 174.660 174.900 0.068 0.000 1.525 204 G CA -0.560 44.560 45.100 0.033 0.000 1.075 204 G HN -0.060 nan 8.290 nan 0.000 0.574 205 E N -0.136 120.102 120.200 0.063 0.000 2.502 205 E HA 0.035 4.385 4.350 -0.000 0.000 0.261 205 E C -1.416 175.274 176.600 0.149 0.000 0.974 205 E CA 0.365 56.814 56.400 0.081 0.000 0.936 205 E CB 0.889 30.612 29.700 0.038 0.000 0.926 205 E HN 0.193 nan 8.360 nan 0.000 0.459 206 F N 4.794 124.732 119.950 -0.020 0.000 2.691 206 F HA 0.208 4.735 4.527 -0.000 0.000 0.371 206 F C -0.521 175.268 175.800 -0.017 0.000 1.159 206 F CA -0.611 57.376 58.000 -0.022 0.000 1.174 206 F CB 0.218 39.200 39.000 -0.028 0.000 1.419 206 F HN 0.420 nan 8.300 nan 0.000 0.514 207 N N 0.572 119.084 118.700 -0.314 0.000 3.204 207 N HA 0.412 5.152 4.740 -0.000 0.000 0.285 207 N C 0.663 176.010 175.510 -0.272 0.000 1.536 207 N CA -0.597 52.298 53.050 -0.258 0.000 0.832 207 N CB 0.485 38.913 38.487 -0.099 0.000 1.645 207 N HN 0.161 nan 8.380 nan 0.000 0.586 208 G N -1.583 107.111 108.800 -0.176 0.000 2.653 208 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 208 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 208 G C -0.286 174.551 174.900 -0.105 0.000 1.138 208 G CA 0.532 45.548 45.100 -0.139 0.000 0.782 208 G HN 0.640 nan 8.290 nan 0.000 0.535 209 D N 0.356 120.697 120.400 -0.098 0.000 2.559 209 D HA 0.177 4.817 4.640 -0.000 0.000 0.234 209 D C 0.591 176.852 176.300 -0.065 0.000 1.226 209 D CA -0.618 53.343 54.000 -0.063 0.000 0.830 209 D CB 0.632 41.407 40.800 -0.042 0.000 1.028 209 D HN 0.092 nan 8.370 nan 0.000 0.492 210 I N 1.732 122.199 120.570 -0.171 0.000 2.833 210 I HA -0.331 3.839 4.170 -0.000 0.000 0.180 210 I C 0.785 176.835 176.117 -0.111 0.000 0.902 210 I CA 1.295 62.489 61.300 -0.177 0.000 2.668 210 I CB 0.186 37.985 38.000 -0.335 0.000 0.654 210 I HN 0.076 nan 8.210 nan 0.000 0.357 211 E N 6.537 126.695 120.200 -0.071 0.000 2.165 211 E HA 0.727 5.077 4.350 -0.000 0.000 0.266 211 E C -1.371 175.208 176.600 -0.035 0.000 0.889 211 E CA -0.837 55.540 56.400 -0.038 0.000 0.756 211 E CB 1.280 30.977 29.700 -0.005 0.000 1.131 211 E HN 0.543 nan 8.360 nan 0.000 0.411 212 L N 3.491 124.690 121.223 -0.041 0.000 2.455 212 L HA 0.868 5.208 4.340 -0.000 0.000 0.264 212 L C -1.717 175.109 176.870 -0.073 0.000 0.968 212 L CA -0.414 54.399 54.840 -0.045 0.000 0.827 212 L CB 1.780 43.808 42.059 -0.052 0.000 1.317 212 L HN 0.700 nan 8.230 nan 0.000 0.407 213 A N 4.947 127.713 122.820 -0.090 0.000 2.515 213 A HA 0.884 5.204 4.320 -0.000 0.000 0.296 213 A C -1.240 176.223 177.584 -0.201 0.000 1.094 213 A CA -0.633 51.271 52.037 -0.222 0.000 0.718 213 A CB 1.783 20.593 19.000 -0.317 0.000 1.307 213 A HN 0.811 nan 8.150 nan 0.000 0.408 214 I N -1.764 118.628 120.570 -0.297 0.000 2.934 214 I HA 0.748 4.918 4.170 -0.000 0.000 0.306 214 I C -1.697 174.336 176.117 -0.139 0.000 1.110 214 I CA -1.120 60.080 61.300 -0.167 0.000 1.019 214 I CB 2.022 39.943 38.000 -0.132 0.000 1.227 214 I HN 0.293 nan 8.210 nan 0.000 0.434 215 I N 3.607 124.183 120.570 0.010 0.000 2.390 215 I HA 0.704 4.874 4.170 -0.000 0.000 0.283 215 I C 0.503 176.716 176.117 0.159 0.000 1.016 215 I CA -0.331 61.070 61.300 0.170 0.000 1.151 215 I CB 0.314 38.519 38.000 0.342 0.000 1.293 215 I HN 0.993 nan 8.210 nan 0.000 0.458 216 G N 5.272 114.154 108.800 0.138 0.000 3.382 216 G HA2 0.273 4.233 3.960 -0.000 0.000 0.183 216 G HA3 0.273 4.233 3.960 -0.000 0.000 0.183 216 G C -0.641 174.345 174.900 0.144 0.000 1.246 216 G CA -0.225 44.930 45.100 0.092 0.000 0.828 216 G HN 0.346 nan 8.290 nan 0.000 0.728 217 D N 0.915 121.348 120.400 0.055 0.000 2.339 217 D HA 0.475 5.115 4.640 -0.000 0.000 0.245 217 D C 0.998 177.310 176.300 0.019 0.000 1.115 217 D CA 1.300 55.319 54.000 0.031 0.000 0.917 217 D CB 0.868 41.677 40.800 0.015 0.000 1.192 217 D HN 0.924 nan 8.370 nan 0.000 0.428 218 G N 1.640 110.467 108.800 0.044 0.000 2.955 218 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.604 218 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.604 218 G C -2.545 172.383 174.900 0.046 0.000 1.572 218 G CA -0.945 44.181 45.100 0.044 0.000 1.016 218 G HN 0.426 nan 8.290 nan 0.000 0.569 219 P HA 0.263 nan 4.420 nan 0.000 0.275 219 P C 0.459 177.809 177.300 0.083 0.000 1.228 219 P CA -0.300 62.837 63.100 0.061 0.000 0.786 219 P CB 1.092 32.838 31.700 0.077 0.000 0.927 220 R N 1.104 121.665 120.500 0.103 0.000 2.246 220 R HA 0.143 4.483 4.340 -0.000 0.000 0.199 220 R C 0.738 177.129 176.300 0.151 0.000 0.984 220 R CA 0.102 56.266 56.100 0.107 0.000 1.015 220 R CB -0.136 30.224 30.300 0.099 0.000 0.930 220 R HN 0.457 nan 8.270 nan 0.000 0.475 221 F N 2.061 122.030 119.950 0.032 0.000 2.445 221 F HA 0.254 4.781 4.527 -0.000 0.000 0.359 221 F C -0.030 175.784 175.800 0.023 0.000 1.101 221 F CA -0.293 57.728 58.000 0.035 0.000 1.177 221 F CB 0.474 39.486 39.000 0.020 0.000 1.110 221 F HN -0.280 nan 8.300 nan 0.000 0.522 222 R N 6.299 126.451 120.500 -0.580 0.000 2.564 222 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 222 R C -1.457 174.494 176.300 -0.581 0.000 1.031 222 R CA -0.964 54.893 56.100 -0.406 0.000 0.904 222 R CB 1.535 31.741 30.300 -0.157 0.000 1.199 222 R HN 0.742 nan 8.270 nan 0.000 0.443 223 K N 5.060 125.237 120.400 -0.372 0.000 2.201 223 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 223 K C -0.414 176.109 176.600 -0.128 0.000 1.027 223 K CA -0.454 55.691 56.287 -0.236 0.000 0.909 223 K CB 0.792 33.270 32.500 -0.038 0.000 1.062 223 K HN 0.524 nan 8.250 nan 0.000 0.465 224 L N 3.377 124.533 121.223 -0.112 0.000 2.417 224 L HA 0.133 4.473 4.340 -0.000 0.000 0.268 224 L C 0.928 177.768 176.870 -0.050 0.000 1.158 224 L CA -0.368 54.426 54.840 -0.076 0.000 0.819 224 L CB 1.040 43.056 42.059 -0.072 0.000 1.112 224 L HN 0.815 nan 8.230 nan 0.000 0.458 225 T N -1.644 112.887 114.554 -0.039 0.000 2.882 225 T HA 0.060 4.410 4.350 -0.000 0.000 0.287 225 T C 1.172 175.851 174.700 -0.035 0.000 1.014 225 T CA -0.306 61.778 62.100 -0.028 0.000 1.049 225 T CB 1.650 70.506 68.868 -0.020 0.000 1.001 225 T HN 0.614 nan 8.240 nan 0.000 0.525 226 S N 0.426 116.107 115.700 -0.032 0.000 2.372 226 S HA -0.262 4.208 4.470 -0.000 0.000 0.227 226 S C 2.051 176.626 174.600 -0.041 0.000 1.044 226 S CA 2.092 60.266 58.200 -0.042 0.000 1.050 226 S CB -0.732 62.447 63.200 -0.034 0.000 0.901 226 S HN 0.853 nan 8.310 nan 0.000 0.447 227 Q N 1.056 120.838 119.800 -0.029 0.000 2.050 227 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 227 Q C 1.904 177.889 176.000 -0.025 0.000 0.980 227 Q CA 2.239 58.027 55.803 -0.024 0.000 0.840 227 Q CB -0.547 28.181 28.738 -0.017 0.000 0.898 227 Q HN 0.722 nan 8.270 nan 0.000 0.424 228 E N -0.271 119.913 120.200 -0.027 0.000 2.160 228 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 228 E C 1.941 178.523 176.600 -0.030 0.000 0.991 228 E CA 1.184 57.568 56.400 -0.027 0.000 0.810 228 E CB -0.152 29.529 29.700 -0.031 0.000 0.742 228 E HN 0.471 nan 8.360 nan 0.000 0.466 229 I N 1.410 121.954 120.570 -0.044 0.000 2.193 229 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 229 I C 1.978 178.067 176.117 -0.047 0.000 1.084 229 I CA 0.769 62.035 61.300 -0.057 0.000 1.365 229 I CB -0.660 37.283 38.000 -0.095 0.000 1.064 229 I HN 0.088 nan 8.210 nan 0.000 0.410 230 N N 1.482 120.154 118.700 -0.048 0.000 2.094 230 N HA -0.206 4.534 4.740 -0.000 0.000 0.191 230 N C 1.382 176.888 175.510 -0.007 0.000 1.023 230 N CA 1.616 54.647 53.050 -0.032 0.000 0.857 230 N CB -0.519 37.951 38.487 -0.028 0.000 1.013 230 N HN 0.388 nan 8.380 nan 0.000 0.426 231 D N 0.741 121.138 120.400 -0.006 0.000 2.149 231 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 231 D C 1.833 178.143 176.300 0.018 0.000 0.990 231 D CA 0.919 54.921 54.000 0.003 0.000 0.839 231 D CB -0.185 40.613 40.800 -0.003 0.000 0.948 231 D HN 0.357 nan 8.370 nan 0.000 0.460 232 R N -0.006 120.507 120.500 0.022 0.000 2.236 232 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 232 R C 2.339 178.691 176.300 0.087 0.000 1.036 232 R CA 0.071 56.204 56.100 0.055 0.000 1.001 232 R CB 0.027 30.359 30.300 0.055 0.000 0.896 232 R HN 0.220 nan 8.270 nan 0.000 0.464 233 L N 0.387 121.645 121.223 0.059 0.000 2.240 233 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 233 L C 1.571 178.493 176.870 0.086 0.000 1.106 233 L CA 1.120 56.011 54.840 0.085 0.000 0.793 233 L CB -0.089 42.003 42.059 0.055 0.000 0.927 233 L HN 0.176 nan 8.230 nan 0.000 0.446 234 E N 0.152 120.389 120.200 0.061 0.000 2.418 234 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 234 E C 1.442 178.077 176.600 0.059 0.000 1.026 234 E CA 0.681 57.112 56.400 0.051 0.000 0.862 234 E CB 0.094 29.812 29.700 0.031 0.000 0.799 234 E HN 0.401 nan 8.360 nan 0.000 0.518 235 A N 0.963 123.831 122.820 0.080 0.000 2.545 235 A HA 0.143 4.463 4.320 -0.000 0.000 0.277 235 A C 0.479 178.176 177.584 0.189 0.000 1.301 235 A CA -0.366 51.723 52.037 0.086 0.000 0.935 235 A CB 0.171 19.199 19.000 0.047 0.000 1.093 235 A HN 0.096 nan 8.150 nan 0.000 0.519 236 L N 0.000 121.330 121.223 0.178 0.000 2.949 236 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 236 L CA 0.000 54.957 54.840 0.194 0.000 0.813 236 L CB 0.000 42.128 42.059 0.115 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502