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 3hye_1_A 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 0.000 176.310 176.300 0.016 0.000 1.140 4 M CA 0.000 55.309 55.300 0.016 0.000 0.988 4 M CB 0.000 32.608 32.600 0.013 0.000 1.302 5 T N 2.780 117.346 114.554 0.021 0.000 0.593 5 T HA -0.126 4.224 4.350 0.000 0.000 0.768 5 T C -0.835 173.887 174.700 0.037 0.000 0.991 5 T CA 1.013 63.126 62.100 0.022 0.000 4.047 5 T CB -0.960 67.914 68.868 0.011 0.000 2.286 5 T HN 0.712 nan 8.240 nan 0.000 0.395 6 D N 2.667 123.100 120.400 0.055 0.000 2.455 6 D HA -0.013 4.627 4.640 0.000 0.000 0.265 6 D C 1.266 177.613 176.300 0.077 0.000 1.284 6 D CA 0.161 54.222 54.000 0.102 0.000 0.944 6 D CB 0.451 41.306 40.800 0.092 0.000 1.121 6 D HN 0.499 nan 8.370 nan 0.000 0.525 7 R N 3.382 123.909 120.500 0.045 0.000 2.359 7 R HA 0.012 4.352 4.340 0.000 0.000 0.231 7 R C 0.003 176.236 176.300 -0.111 0.000 0.913 7 R CA -0.190 55.876 56.100 -0.058 0.000 1.075 7 R CB 0.266 30.489 30.300 -0.128 0.000 1.087 7 R HN 0.449 nan 8.270 nan 0.000 0.515 8 Y N 2.097 122.393 120.300 -0.006 0.000 2.736 8 Y HA 0.067 4.617 4.550 0.000 0.000 0.339 8 Y C 0.524 176.419 175.900 -0.008 0.000 1.301 8 Y CA -0.499 57.596 58.100 -0.008 0.000 1.676 8 Y CB 0.191 38.644 38.460 -0.012 0.000 1.725 8 Y HN -0.023 nan 8.280 nan 0.000 0.466 9 S N 1.665 117.416 115.700 0.085 0.000 2.541 9 S HA 0.806 5.276 4.470 0.000 0.000 0.283 9 S C 0.271 174.902 174.600 0.052 0.000 1.196 9 S CA -0.339 57.896 58.200 0.058 0.000 1.062 9 S CB 1.729 64.946 63.200 0.028 0.000 1.009 9 S HN 0.527 nan 8.310 nan 0.000 0.502 10 I N -0.339 120.049 120.570 -0.303 0.000 1.220 10 I HA -0.062 4.108 4.170 0.000 0.000 0.308 10 I C -0.696 175.059 176.117 -0.604 0.000 1.435 10 I CA -0.339 60.640 61.300 -0.535 0.000 2.982 10 I CB -0.955 36.516 38.000 -0.883 0.000 1.853 10 I HN 0.673 nan 8.210 nan 0.000 0.571 11 S N 1.023 116.746 115.700 0.038 0.000 2.537 11 S HA 0.671 5.141 4.470 0.000 0.000 0.270 11 S C -0.074 174.536 174.600 0.017 0.000 1.142 11 S CA -0.537 57.674 58.200 0.017 0.000 0.870 11 S CB 2.615 65.816 63.200 0.002 0.000 1.112 11 S HN 0.405 nan 8.310 nan 0.000 0.466 12 L N 1.053 122.271 121.223 -0.008 0.000 2.664 12 L HA 0.214 4.554 4.340 0.000 0.000 0.233 12 L C 0.957 177.801 176.870 -0.043 0.000 1.113 12 L CA 0.392 55.225 54.840 -0.012 0.000 0.896 12 L CB 0.233 42.272 42.059 -0.033 0.000 1.163 12 L HN 0.576 nan 8.230 nan 0.000 0.497 13 T N -1.470 113.041 114.554 -0.071 0.000 2.121 13 T HA 0.396 4.746 4.350 0.000 0.000 0.197 13 T C 0.484 175.087 174.700 -0.163 0.000 0.822 13 T CA 0.526 62.549 62.100 -0.128 0.000 1.195 13 T CB 0.732 69.511 68.868 -0.148 0.000 3.009 13 T HN 0.390 nan 8.240 nan 0.000 0.449 14 S N 0.143 116.028 115.700 0.309 0.000 3.118 14 S HA -0.195 4.275 4.470 0.000 0.000 0.631 14 S C -0.780 173.911 174.600 0.151 0.000 2.944 14 S CA 0.201 58.501 58.200 0.165 0.000 3.398 14 S CB -1.624 61.680 63.200 0.174 0.000 0.312 14 S HN 0.568 nan 8.310 nan 0.000 1.625 15 F N 1.160 121.103 119.950 -0.013 0.000 2.596 15 F HA 0.635 5.162 4.527 0.000 0.000 0.311 15 F C 0.504 176.298 175.800 -0.010 0.000 1.116 15 F CA 0.019 58.011 58.000 -0.014 0.000 0.957 15 F CB 2.371 41.367 39.000 -0.007 0.000 1.250 15 F HN 0.965 nan 8.300 nan 0.000 0.444 16 S N 1.539 117.334 115.700 0.158 0.000 2.693 16 S HA 0.518 4.988 4.470 0.000 0.000 0.276 16 S C -2.184 172.479 174.600 0.104 0.000 1.192 16 S CA -1.290 56.968 58.200 0.097 0.000 0.994 16 S CB 1.729 64.961 63.200 0.054 0.000 1.012 16 S HN 0.374 nan 8.310 nan 0.000 0.550 17 P HA -0.139 nan 4.420 nan 0.000 0.217 17 P C 1.575 178.904 177.300 0.048 0.000 1.148 17 P CA 1.719 64.850 63.100 0.052 0.000 0.834 17 P CB -0.151 31.572 31.700 0.040 0.000 0.783 18 S N -2.698 113.034 115.700 0.055 0.000 2.489 18 S HA 0.167 4.637 4.470 0.000 0.000 0.228 18 S C 1.814 176.453 174.600 0.064 0.000 0.995 18 S CA 0.956 59.186 58.200 0.050 0.000 0.934 18 S CB -0.863 62.365 63.200 0.047 0.000 0.771 18 S HN 0.318 nan 8.310 nan 0.000 0.522 19 G N 1.593 110.455 108.800 0.103 0.000 2.729 19 G HA2 -0.377 3.583 3.960 0.000 0.000 0.216 19 G HA3 -0.377 3.583 3.960 0.000 0.000 0.216 19 G C 0.984 176.015 174.900 0.218 0.000 1.252 19 G CA 0.539 45.737 45.100 0.164 0.000 0.751 19 G HN 1.422 nan 8.290 nan 0.000 0.527 20 T N 0.869 115.381 114.554 -0.069 0.000 3.120 20 T HA -0.142 4.208 4.350 0.000 0.000 0.275 20 T C 1.521 176.186 174.700 -0.059 0.000 1.237 20 T CA 2.171 64.245 62.100 -0.043 0.000 2.854 20 T CB -0.976 67.882 68.868 -0.017 0.000 0.685 20 T HN 1.029 nan 8.240 nan 0.000 0.481 21 K N 0.160 120.587 120.400 0.046 0.000 3.206 21 K HA -0.371 3.949 4.320 0.000 0.000 0.193 21 K C 2.388 179.010 176.600 0.037 0.000 0.835 21 K CA 2.221 58.529 56.287 0.037 0.000 0.815 21 K CB -1.890 30.628 32.500 0.030 0.000 1.707 21 K HN 0.612 nan 8.250 nan 0.000 0.581 22 G N 0.885 109.479 108.800 -0.342 0.000 2.869 22 G HA2 -0.437 3.523 3.960 0.000 0.000 0.240 22 G HA3 -0.437 3.523 3.960 0.000 0.000 0.240 22 G C 1.240 175.584 174.900 -0.927 0.000 1.143 22 G CA 1.778 46.473 45.100 -0.675 0.000 0.749 22 G HN 0.387 nan 8.290 nan 0.000 0.646 23 Q N -0.248 119.256 119.800 -0.494 0.000 2.181 23 Q HA -0.076 4.264 4.340 0.000 0.000 0.205 23 Q C 2.798 178.696 176.000 -0.169 0.000 0.980 23 Q CA 0.978 56.620 55.803 -0.268 0.000 0.862 23 Q CB -0.312 28.349 28.738 -0.127 0.000 0.905 23 Q HN 0.549 nan 8.270 nan 0.000 0.429 24 I N 1.373 121.838 120.570 -0.176 0.000 2.202 24 I HA -0.210 3.960 4.170 0.000 0.000 0.242 24 I C 1.746 177.838 176.117 -0.042 0.000 1.091 24 I CA 1.168 62.423 61.300 -0.074 0.000 1.368 24 I CB -0.889 37.071 38.000 -0.067 0.000 1.058 24 I HN 0.064 nan 8.210 nan 0.000 0.410 25 D N -0.135 120.193 120.400 -0.120 0.000 2.106 25 D HA -0.227 4.413 4.640 0.000 0.000 0.191 25 D C 2.281 178.659 176.300 0.131 0.000 0.997 25 D CA 1.577 55.559 54.000 -0.030 0.000 0.834 25 D CB -0.466 40.272 40.800 -0.105 0.000 0.956 25 D HN 0.262 nan 8.370 nan 0.000 0.448 26 Y N 1.109 121.420 120.300 0.018 0.000 2.181 26 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 26 Y C 2.515 178.431 175.900 0.027 0.000 1.146 26 Y CA 0.251 58.362 58.100 0.018 0.000 1.164 26 Y CB -1.334 37.130 38.460 0.007 0.000 0.982 26 Y HN -0.075 nan 8.280 nan 0.000 0.515 27 A N 0.311 123.236 122.820 0.175 0.000 1.883 27 A HA -0.167 4.153 4.320 0.000 0.000 0.217 27 A C 2.408 180.067 177.584 0.125 0.000 1.186 27 A CA 1.620 53.734 52.037 0.128 0.000 0.624 27 A CB -1.212 17.847 19.000 0.099 0.000 0.822 27 A HN 0.450 nan 8.150 nan 0.000 0.444 28 L N -0.658 120.635 121.223 0.118 0.000 2.127 28 L HA -0.179 4.161 4.340 0.000 0.000 0.211 28 L C 2.725 179.657 176.870 0.103 0.000 1.089 28 L CA 1.716 56.622 54.840 0.111 0.000 0.757 28 L CB -0.627 41.494 42.059 0.104 0.000 0.899 28 L HN 0.372 nan 8.230 nan 0.000 0.434 29 T N -0.527 114.096 114.554 0.116 0.000 2.821 29 T HA -0.117 4.233 4.350 0.000 0.000 0.267 29 T C 1.983 176.727 174.700 0.073 0.000 1.046 29 T CA 1.138 63.293 62.100 0.091 0.000 1.139 29 T CB -0.135 68.792 68.868 0.098 0.000 0.871 29 T HN 0.456 nan 8.240 nan 0.000 0.454 30 A N 1.058 123.929 122.820 0.086 0.000 1.933 30 A HA -0.042 4.278 4.320 0.000 0.000 0.218 30 A C 2.534 180.165 177.584 0.077 0.000 1.175 30 A CA 1.265 53.347 52.037 0.076 0.000 0.628 30 A CB -0.922 18.131 19.000 0.088 0.000 0.814 30 A HN 0.370 nan 8.150 nan 0.000 0.444 31 V N 0.381 120.349 119.914 0.090 0.000 2.407 31 V HA -0.238 3.882 4.120 0.000 0.000 0.248 31 V C 2.474 178.597 176.094 0.048 0.000 1.055 31 V CA 2.048 64.398 62.300 0.084 0.000 1.049 31 V CB -0.636 31.247 31.823 0.100 0.000 0.662 31 V HN 0.427 nan 8.190 nan 0.000 0.455 32 K N 0.143 120.571 120.400 0.046 0.000 2.103 32 K HA -0.165 4.155 4.320 0.000 0.000 0.207 32 K C 2.171 178.778 176.600 0.011 0.000 1.048 32 K CA 1.205 57.507 56.287 0.025 0.000 0.930 32 K CB -0.273 32.245 32.500 0.030 0.000 0.716 32 K HN 0.523 nan 8.250 nan 0.000 0.444 33 Q N -0.183 119.628 119.800 0.018 0.000 2.369 33 Q HA 0.012 4.352 4.340 0.000 0.000 0.206 33 Q C 1.115 177.116 176.000 0.002 0.000 0.963 33 Q CA 0.367 56.176 55.803 0.010 0.000 0.894 33 Q CB -0.417 28.331 28.738 0.016 0.000 0.965 33 Q HN 0.173 nan 8.270 nan 0.000 0.475 34 G N 0.867 109.668 108.800 0.002 0.000 2.594 34 G HA2 0.291 4.252 3.960 0.000 0.000 0.243 34 G HA3 0.291 4.252 3.960 0.000 0.000 0.243 34 G C 0.017 174.878 174.900 -0.064 0.000 1.229 34 G CA -0.558 44.528 45.100 -0.023 0.000 0.843 34 G HN 0.025 nan 8.290 nan 0.000 0.578 35 V N 0.683 120.539 119.914 -0.096 0.000 2.901 35 V HA 0.033 4.153 4.120 0.000 0.000 0.307 35 V C 1.232 177.245 176.094 -0.135 0.000 1.084 35 V CA 0.109 62.345 62.300 -0.106 0.000 1.184 35 V CB 0.802 32.554 31.823 -0.119 0.000 0.941 35 V HN 0.800 nan 8.190 nan 0.000 0.493 36 T N 4.294 118.788 114.554 -0.100 0.000 2.930 36 T HA 0.395 4.745 4.350 0.000 0.000 0.306 36 T C 0.152 174.781 174.700 -0.118 0.000 1.045 36 T CA -0.096 61.945 62.100 -0.098 0.000 1.134 36 T CB 0.605 69.432 68.868 -0.068 0.000 0.961 36 T HN 1.021 nan 8.240 nan 0.000 0.545 37 S N 1.961 117.587 115.700 -0.123 0.000 2.546 37 S HA 0.812 5.282 4.470 0.000 0.000 0.274 37 S C -1.181 173.363 174.600 -0.094 0.000 1.121 37 S CA -1.134 56.995 58.200 -0.120 0.000 0.887 37 S CB 1.302 64.394 63.200 -0.180 0.000 1.094 37 S HN 0.672 nan 8.310 nan 0.000 0.474 38 L N -1.452 119.730 121.223 -0.068 0.000 2.502 38 L HA 1.100 5.440 4.340 0.000 0.000 0.253 38 L C -0.253 176.590 176.870 -0.045 0.000 1.070 38 L CA -0.730 54.065 54.840 -0.074 0.000 0.871 38 L CB 1.139 43.161 42.059 -0.061 0.000 1.487 38 L HN 1.088 nan 8.230 nan 0.000 0.408 39 G N 0.317 109.082 108.800 -0.058 0.000 2.719 39 G HA2 0.772 4.732 3.960 0.000 0.000 0.298 39 G HA3 0.772 4.732 3.960 0.000 0.000 0.298 39 G C -1.627 173.264 174.900 -0.015 0.000 1.411 39 G CA -0.570 44.521 45.100 -0.014 0.000 0.991 39 G HN 0.660 nan 8.290 nan 0.000 0.509 40 I N 0.930 121.518 120.570 0.029 0.000 2.499 40 I HA 0.393 4.563 4.170 0.000 0.000 0.288 40 I C -0.291 175.892 176.117 0.111 0.000 1.048 40 I CA -0.866 60.478 61.300 0.073 0.000 1.062 40 I CB 2.695 40.757 38.000 0.103 0.000 1.238 40 I HN 0.365 nan 8.210 nan 0.000 0.426 41 K N 5.167 125.672 120.400 0.175 0.000 2.211 41 K HA 0.783 5.103 4.320 0.000 0.000 0.275 41 K C -0.603 176.156 176.600 0.264 0.000 1.024 41 K CA -0.219 56.180 56.287 0.188 0.000 0.887 41 K CB 1.456 34.066 32.500 0.184 0.000 1.084 41 K HN 0.773 nan 8.250 nan 0.000 0.463 42 A N 1.991 124.850 122.820 0.065 0.000 2.284 42 A HA 0.291 4.611 4.320 0.000 0.000 0.317 42 A C 1.038 178.594 177.584 -0.046 0.000 1.120 42 A CA -0.204 51.828 52.037 -0.008 0.000 0.900 42 A CB 0.594 19.535 19.000 -0.099 0.000 1.319 42 A HN 0.883 nan 8.150 nan 0.000 0.494 43 T N -1.604 112.912 114.554 -0.063 0.000 2.995 43 T HA -0.090 4.260 4.350 0.000 0.000 0.269 43 T C 0.581 175.253 174.700 -0.047 0.000 1.091 43 T CA 1.410 63.501 62.100 -0.015 0.000 1.128 43 T CB -0.372 68.484 68.868 -0.021 0.000 0.891 43 T HN 0.771 nan 8.240 nan 0.000 0.492 44 N N 0.804 119.369 118.700 -0.224 0.000 2.451 44 N HA 0.444 5.184 4.740 0.000 0.000 0.271 44 N C 0.263 175.230 175.510 -0.906 0.000 1.410 44 N CA -0.059 52.790 53.050 -0.335 0.000 0.884 44 N CB 0.829 39.248 38.487 -0.113 0.000 1.332 44 N HN 0.620 nan 8.380 nan 0.000 0.498 45 G N -0.798 107.181 108.800 -1.369 0.000 2.315 45 G HA2 0.408 4.368 3.960 0.000 0.000 0.294 45 G HA3 0.408 4.368 3.960 0.000 0.000 0.294 45 G C -2.320 172.244 174.900 -0.560 0.000 1.300 45 G CA -0.454 43.924 45.100 -1.204 0.000 0.843 45 G HN 0.108 nan 8.290 nan 0.000 0.527 46 V N -0.832 118.950 119.914 -0.219 0.000 2.971 46 V HA 0.808 4.928 4.120 0.000 0.000 0.309 46 V C -0.730 175.358 176.094 -0.010 0.000 1.130 46 V CA -0.841 61.444 62.300 -0.025 0.000 0.964 46 V CB 1.637 33.532 31.823 0.119 0.000 1.029 46 V HN 1.410 nan 8.190 nan 0.000 0.427 47 V N 5.736 125.655 119.914 0.008 0.000 2.656 47 V HA 0.761 4.881 4.120 0.000 0.000 0.307 47 V C -0.892 175.214 176.094 0.020 0.000 1.051 47 V CA -0.492 61.807 62.300 -0.002 0.000 0.893 47 V CB 1.752 33.568 31.823 -0.010 0.000 0.999 47 V HN 0.833 nan 8.190 nan 0.000 0.426 48 I N 4.508 125.090 120.570 0.019 0.000 2.545 48 I HA 1.030 5.200 4.170 0.000 0.000 0.292 48 I C -0.403 175.722 176.117 0.014 0.000 1.040 48 I CA -0.690 60.629 61.300 0.031 0.000 1.068 48 I CB 1.858 39.904 38.000 0.075 0.000 1.251 48 I HN 0.805 nan 8.210 nan 0.000 0.424 49 A N 3.475 126.297 122.820 0.003 0.000 2.594 49 A HA 0.935 5.255 4.320 0.000 0.000 0.291 49 A C -0.675 176.895 177.584 -0.023 0.000 1.105 49 A CA -0.528 51.507 52.037 -0.005 0.000 0.694 49 A CB 2.187 21.190 19.000 0.004 0.000 1.291 49 A HN 0.871 nan 8.150 nan 0.000 0.410 50 T N -0.758 113.779 114.554 -0.028 0.000 2.718 50 T HA 0.472 4.823 4.350 0.000 0.000 0.306 50 T C -1.768 172.914 174.700 -0.029 0.000 1.485 50 T CA -0.341 61.725 62.100 -0.056 0.000 0.997 50 T CB 1.486 70.275 68.868 -0.130 0.000 1.504 50 T HN 0.854 nan 8.240 nan 0.000 0.497 51 E N 1.342 121.522 120.200 -0.033 0.000 2.191 51 E HA 0.358 4.708 4.350 0.000 0.000 0.278 51 E C -0.728 175.859 176.600 -0.021 0.000 0.972 51 E CA -0.607 55.791 56.400 -0.003 0.000 0.804 51 E CB 0.811 30.525 29.700 0.023 0.000 1.110 51 E HN 0.389 nan 8.360 nan 0.000 0.394 52 K N 4.096 124.491 120.400 -0.007 0.000 2.150 52 K HA 0.052 4.372 4.320 0.000 0.000 0.261 52 K C -0.238 176.366 176.600 0.007 0.000 1.127 52 K CA -0.251 56.036 56.287 0.001 0.000 0.989 52 K CB 0.302 32.805 32.500 0.004 0.000 1.475 52 K HN 0.156 nan 8.250 nan 0.000 0.391 53 K N 2.066 122.468 120.400 0.003 0.000 2.408 53 K HA -0.005 4.315 4.320 0.000 0.000 0.231 53 K C -0.129 176.480 176.600 0.016 0.000 1.261 53 K CA 0.062 56.354 56.287 0.008 0.000 1.193 53 K CB -0.553 31.947 32.500 -0.001 0.000 1.431 53 K HN 0.183 nan 8.250 nan 0.000 0.243 54 S N 1.362 117.072 115.700 0.017 0.000 2.737 54 S HA -0.050 4.420 4.470 0.000 0.000 0.315 54 S C 0.729 175.340 174.600 0.019 0.000 1.236 54 S CA 0.010 58.221 58.200 0.020 0.000 1.093 54 S CB 0.145 63.355 63.200 0.016 0.000 0.832 54 S HN 0.630 nan 8.310 nan 0.000 0.507 55 S N 3.396 119.109 115.700 0.022 0.000 2.603 55 S HA 0.108 4.578 4.470 0.000 0.000 0.229 55 S C 0.502 175.111 174.600 0.016 0.000 0.972 55 S CA 0.394 58.606 58.200 0.020 0.000 0.935 55 S CB -0.144 63.071 63.200 0.024 0.000 0.769 55 S HN 0.709 nan 8.310 nan 0.000 0.536 56 S N -0.120 115.589 115.700 0.016 0.000 2.580 56 S HA 0.302 4.772 4.470 0.000 0.000 0.281 56 S C -2.602 172.005 174.600 0.012 0.000 1.129 56 S CA -0.944 57.263 58.200 0.013 0.000 0.862 56 S CB 1.385 64.592 63.200 0.013 0.000 1.090 56 S HN -0.096 nan 8.310 nan 0.000 0.451 57 P HA 0.085 nan 4.420 nan 0.000 0.229 57 P C 1.264 178.569 177.300 0.009 0.000 1.160 57 P CA 0.530 63.635 63.100 0.009 0.000 0.777 57 P CB 0.056 31.761 31.700 0.008 0.000 0.814 58 L N -1.037 120.191 121.223 0.009 0.000 2.418 58 L HA 0.125 4.465 4.340 0.000 0.000 0.218 58 L C 1.492 178.369 176.870 0.011 0.000 1.125 58 L CA -0.127 54.719 54.840 0.009 0.000 0.835 58 L CB -0.594 41.470 42.059 0.009 0.000 0.953 58 L HN -0.102 nan 8.230 nan 0.000 0.454 59 A N 0.572 123.400 122.820 0.013 0.000 2.386 59 A HA 0.428 4.748 4.320 0.000 0.000 0.248 59 A C 0.128 177.721 177.584 0.016 0.000 1.082 59 A CA -0.177 51.869 52.037 0.016 0.000 0.789 59 A CB 0.222 19.234 19.000 0.019 0.000 1.025 59 A HN 0.195 nan 8.150 nan 0.000 0.490 60 M N 3.075 122.685 119.600 0.017 0.000 2.208 60 M HA 0.120 4.600 4.480 0.000 0.000 0.352 60 M C 1.201 177.513 176.300 0.021 0.000 1.137 60 M CA -0.198 55.112 55.300 0.017 0.000 1.091 60 M CB 0.938 33.547 32.600 0.016 0.000 1.309 60 M HN 0.912 nan 8.290 nan 0.000 0.408 61 S N 0.813 116.525 115.700 0.020 0.000 2.462 61 S HA -0.203 4.267 4.470 0.000 0.000 0.243 61 S C 1.144 175.761 174.600 0.028 0.000 1.003 61 S CA 1.568 59.782 58.200 0.024 0.000 0.970 61 S CB -0.402 62.808 63.200 0.017 0.000 0.762 61 S HN 0.710 nan 8.310 nan 0.000 0.510 62 E N 2.006 122.220 120.200 0.024 0.000 2.158 62 E HA -0.033 4.318 4.350 0.000 0.000 0.191 62 E C 2.125 178.746 176.600 0.036 0.000 0.982 62 E CA 1.235 57.652 56.400 0.028 0.000 0.823 62 E CB -1.104 28.608 29.700 0.021 0.000 0.766 62 E HN 0.832 nan 8.360 nan 0.000 0.468 63 T N -1.058 113.516 114.554 0.033 0.000 3.227 63 T HA 0.037 4.387 4.350 0.000 0.000 0.257 63 T C 0.479 175.206 174.700 0.046 0.000 1.162 63 T CA 0.220 62.341 62.100 0.035 0.000 1.051 63 T CB -0.213 68.672 68.868 0.028 0.000 0.953 63 T HN 0.026 nan 8.240 nan 0.000 0.535 64 L N 1.255 122.511 121.223 0.055 0.000 2.415 64 L HA 0.469 4.809 4.340 0.000 0.000 0.268 64 L C -0.967 175.960 176.870 0.094 0.000 0.984 64 L CA -0.509 54.376 54.840 0.076 0.000 0.853 64 L CB 1.951 44.054 42.059 0.074 0.000 1.215 64 L HN 0.059 nan 8.230 nan 0.000 0.419 65 S N 2.968 118.739 115.700 0.119 0.000 2.442 65 S HA 0.343 4.813 4.470 0.000 0.000 0.297 65 S C 0.651 175.388 174.600 0.228 0.000 1.131 65 S CA -0.660 57.629 58.200 0.147 0.000 1.092 65 S CB 1.706 64.990 63.200 0.140 0.000 0.998 65 S HN 0.566 nan 8.310 nan 0.000 0.478 66 K N 1.356 121.880 120.400 0.207 0.000 2.356 66 K HA 0.163 4.483 4.320 0.000 0.000 0.195 66 K C -0.180 176.573 176.600 0.255 0.000 1.037 66 K CA 0.424 56.859 56.287 0.247 0.000 1.014 66 K CB 0.386 32.939 32.500 0.088 0.000 0.815 66 K HN 0.326 nan 8.250 nan 0.000 0.507 67 V N 1.888 121.947 119.914 0.241 0.000 2.347 67 V HA 0.200 4.320 4.120 0.000 0.000 0.280 67 V C -0.445 175.845 176.094 0.326 0.000 1.021 67 V CA -0.528 61.942 62.300 0.282 0.000 0.847 67 V CB 1.460 33.416 31.823 0.221 0.000 0.990 67 V HN 0.029 nan 8.190 nan 0.000 0.444 68 S N 4.885 120.780 115.700 0.325 0.000 2.536 68 S HA 0.642 5.112 4.470 0.000 0.000 0.298 68 S C -0.552 173.980 174.600 -0.113 0.000 1.083 68 S CA -0.565 57.712 58.200 0.127 0.000 0.995 68 S CB 1.998 65.230 63.200 0.052 0.000 1.058 68 S HN 0.697 nan 8.310 nan 0.000 0.488 69 L N 3.996 124.961 121.223 -0.431 0.000 2.290 69 L HA 0.395 4.735 4.340 0.000 0.000 0.284 69 L C 0.085 176.704 176.870 -0.419 0.000 1.078 69 L CA -0.319 53.983 54.840 -0.897 0.000 0.815 69 L CB 0.137 41.589 42.059 -1.011 0.000 1.162 69 L HN 0.759 nan 8.230 nan 0.000 0.435 70 L N 3.451 124.475 121.223 -0.332 0.000 2.286 70 L HA 0.200 4.540 4.340 0.000 0.000 0.203 70 L C 0.874 177.643 176.870 -0.168 0.000 1.068 70 L CA 0.683 55.413 54.840 -0.183 0.000 0.811 70 L CB -0.045 41.945 42.059 -0.115 0.000 0.989 70 L HN 0.771 nan 8.230 nan 0.000 0.467 71 T N -4.978 109.433 114.554 -0.238 0.000 2.841 71 T HA 0.351 4.701 4.350 0.000 0.000 0.296 71 T C -2.415 172.054 174.700 -0.386 0.000 1.166 71 T CA -1.602 60.287 62.100 -0.352 0.000 1.007 71 T CB 1.774 70.438 68.868 -0.341 0.000 1.253 71 T HN -0.252 nan 8.240 nan 0.000 0.511 72 P HA 0.104 nan 4.420 nan 0.000 0.231 72 P C -0.025 177.238 177.300 -0.063 0.000 1.158 72 P CA 0.895 63.845 63.100 -0.249 0.000 0.763 72 P CB 0.048 31.593 31.700 -0.258 0.000 0.805 73 D N -0.894 119.462 120.400 -0.074 0.000 2.527 73 D HA 0.277 4.917 4.640 0.000 0.000 0.224 73 D C 0.484 176.859 176.300 0.125 0.000 1.217 73 D CA 0.055 54.102 54.000 0.080 0.000 0.819 73 D CB 0.972 41.825 40.800 0.087 0.000 1.061 73 D HN 0.253 nan 8.370 nan 0.000 0.515 74 I N 0.190 120.796 120.570 0.060 0.000 2.619 74 I HA 0.569 4.740 4.170 0.000 0.000 0.292 74 I C 0.152 176.305 176.117 0.062 0.000 1.100 74 I CA -0.850 60.505 61.300 0.091 0.000 1.043 74 I CB 2.685 40.691 38.000 0.011 0.000 1.239 74 I HN -0.177 nan 8.210 nan 0.000 0.420 75 G N 3.225 112.160 108.800 0.225 0.000 2.658 75 G HA2 0.912 4.872 3.960 0.000 0.000 0.292 75 G HA3 0.912 4.872 3.960 0.000 0.000 0.292 75 G C -1.869 173.172 174.900 0.235 0.000 1.320 75 G CA -0.711 44.542 45.100 0.255 0.000 0.933 75 G HN 0.816 nan 8.290 nan 0.000 0.476 76 A N -0.899 122.069 122.820 0.248 0.000 2.539 76 A HA 0.896 5.216 4.320 0.000 0.000 0.296 76 A C -1.400 176.388 177.584 0.340 0.000 1.073 76 A CA -0.694 51.505 52.037 0.271 0.000 0.700 76 A CB 2.020 21.171 19.000 0.252 0.000 1.296 76 A HN 1.879 nan 8.150 nan 0.000 0.405 77 V N 0.888 120.959 119.914 0.261 0.000 3.181 77 V HA 0.897 5.017 4.120 0.000 0.000 0.308 77 V C -1.653 174.475 176.094 0.057 0.000 1.214 77 V CA -0.387 61.987 62.300 0.123 0.000 1.053 77 V CB 2.416 34.269 31.823 0.051 0.000 1.069 77 V HN 1.741 nan 8.190 nan 0.000 0.441 78 Y N 0.710 120.797 120.300 -0.354 0.000 2.896 78 Y HA 0.897 5.447 4.550 0.000 0.000 0.317 78 Y C -0.942 174.843 175.900 -0.190 0.000 1.444 78 Y CA -1.214 56.723 58.100 -0.273 0.000 1.084 78 Y CB 1.436 39.628 38.460 -0.447 0.000 1.382 78 Y HN 0.468 nan 8.280 nan 0.000 0.471 79 S N 0.099 115.609 115.700 -0.316 0.000 2.566 79 S HA 0.746 5.216 4.470 0.000 0.000 0.273 79 S C -0.252 174.394 174.600 0.075 0.000 1.157 79 S CA -0.121 57.897 58.200 -0.303 0.000 0.938 79 S CB 1.162 64.269 63.200 -0.155 0.000 1.087 79 S HN 1.781 nan 8.310 nan 0.000 0.474 80 G N 2.656 111.523 108.800 0.112 0.000 2.250 80 G HA2 -0.010 3.950 3.960 0.000 0.000 0.189 80 G HA3 -0.010 3.950 3.960 0.000 0.000 0.189 80 G C -1.269 173.815 174.900 0.306 0.000 1.298 80 G CA -0.919 44.310 45.100 0.214 0.000 1.246 80 G HN 0.614 nan 8.290 nan 0.000 0.513 81 M N 2.658 122.410 119.600 0.253 0.000 2.193 81 M HA 0.381 4.861 4.480 0.000 0.000 0.342 81 M C 1.750 178.132 176.300 0.137 0.000 1.413 81 M CA 0.547 55.959 55.300 0.188 0.000 1.191 81 M CB 0.959 33.637 32.600 0.130 0.000 1.633 81 M HN 0.853 nan 8.290 nan 0.000 0.458 82 G N 3.945 112.848 108.800 0.172 0.000 2.513 82 G HA2 -0.184 3.777 3.960 0.000 0.000 0.219 82 G HA3 -0.184 3.777 3.960 0.000 0.000 0.219 82 G C -1.048 173.848 174.900 -0.007 0.000 1.160 82 G CA 0.849 45.967 45.100 0.029 0.000 0.767 82 G HN 0.513 nan 8.290 nan 0.000 0.571 83 P HA -0.009 nan 4.420 nan 0.000 0.216 83 P C 1.112 178.436 177.300 0.039 0.000 1.150 83 P CA 1.355 64.474 63.100 0.033 0.000 0.837 83 P CB 0.039 31.761 31.700 0.037 0.000 0.786 84 D N -1.981 118.467 120.400 0.079 0.000 2.117 84 D HA -0.196 4.444 4.640 0.000 0.000 0.197 84 D C 1.819 178.179 176.300 0.100 0.000 0.987 84 D CA 1.092 55.203 54.000 0.185 0.000 0.829 84 D CB -1.022 39.947 40.800 0.281 0.000 0.961 84 D HN 0.184 nan 8.370 nan 0.000 0.460 85 Y N 1.591 121.766 120.300 -0.208 0.000 2.145 85 Y HA -0.188 4.362 4.550 0.000 0.000 0.286 85 Y C 2.390 178.141 175.900 -0.247 0.000 1.145 85 Y CA 1.780 59.656 58.100 -0.373 0.000 1.148 85 Y CB -0.225 37.647 38.460 -0.980 0.000 0.981 85 Y HN -0.197 nan 8.280 nan 0.000 0.507 86 R N 0.148 120.499 120.500 -0.247 0.000 2.096 86 R HA -0.181 4.159 4.340 0.000 0.000 0.240 86 R C 2.253 178.411 176.300 -0.237 0.000 1.139 86 R CA 2.634 58.571 56.100 -0.270 0.000 0.952 86 R CB -0.709 29.538 30.300 -0.088 0.000 0.854 86 R HN 0.470 nan 8.270 nan 0.000 0.436 87 V N -1.472 118.370 119.914 -0.121 0.000 2.667 87 V HA -0.099 4.021 4.120 0.000 0.000 0.252 87 V C 2.145 178.159 176.094 -0.133 0.000 1.065 87 V CA 1.340 63.595 62.300 -0.074 0.000 1.083 87 V CB -0.538 31.307 31.823 0.037 0.000 0.692 87 V HN 0.262 nan 8.190 nan 0.000 0.468 88 L N -0.146 120.944 121.223 -0.222 0.000 2.083 88 L HA -0.093 4.247 4.340 0.000 0.000 0.209 88 L C 2.658 179.339 176.870 -0.315 0.000 1.083 88 L CA 1.390 56.028 54.840 -0.337 0.000 0.752 88 L CB -0.317 41.481 42.059 -0.436 0.000 0.899 88 L HN 0.271 nan 8.230 nan 0.000 0.433 89 V N -0.550 119.120 119.914 -0.407 0.000 2.427 89 V HA -0.256 3.864 4.120 0.000 0.000 0.248 89 V C 2.055 178.010 176.094 -0.232 0.000 1.051 89 V CA 1.655 63.730 62.300 -0.374 0.000 1.048 89 V CB -0.454 31.047 31.823 -0.536 0.000 0.666 89 V HN 0.432 nan 8.190 nan 0.000 0.456 90 D N 0.326 120.608 120.400 -0.197 0.000 2.097 90 D HA -0.160 4.480 4.640 0.000 0.000 0.195 90 D C 2.235 178.469 176.300 -0.110 0.000 0.989 90 D CA 1.300 55.220 54.000 -0.133 0.000 0.827 90 D CB -0.180 40.559 40.800 -0.102 0.000 0.966 90 D HN 0.421 nan 8.370 nan 0.000 0.456 91 K N 0.558 120.893 120.400 -0.109 0.000 2.097 91 K HA -0.033 4.287 4.320 0.000 0.000 0.206 91 K C 2.355 178.904 176.600 -0.085 0.000 1.049 91 K CA 0.855 57.092 56.287 -0.083 0.000 0.933 91 K CB 0.007 32.459 32.500 -0.080 0.000 0.717 91 K HN -0.057 nan 8.250 nan 0.000 0.442 92 S N 0.920 116.549 115.700 -0.118 0.000 2.355 92 S HA -0.090 4.380 4.470 0.000 0.000 0.222 92 S C 1.865 176.433 174.600 -0.053 0.000 1.031 92 S CA 1.061 59.201 58.200 -0.099 0.000 0.993 92 S CB -0.136 62.985 63.200 -0.132 0.000 0.859 92 S HN 0.267 nan 8.310 nan 0.000 0.453 93 R N 1.220 121.681 120.500 -0.065 0.000 2.091 93 R HA -0.087 4.253 4.340 0.000 0.000 0.238 93 R C 2.444 178.759 176.300 0.026 0.000 1.136 93 R CA 1.467 57.556 56.100 -0.020 0.000 0.959 93 R CB -0.210 30.046 30.300 -0.073 0.000 0.856 93 R HN 0.328 nan 8.270 nan 0.000 0.437 94 K N 0.543 120.924 120.400 -0.031 0.000 2.062 94 K HA -0.080 4.240 4.320 0.000 0.000 0.205 94 K C 1.977 178.610 176.600 0.055 0.000 1.051 94 K CA 1.019 57.290 56.287 -0.026 0.000 0.941 94 K CB -0.085 32.385 32.500 -0.049 0.000 0.719 94 K HN 0.036 nan 8.250 nan 0.000 0.440 95 V N 1.211 121.146 119.914 0.035 0.000 2.594 95 V HA -0.170 3.950 4.120 0.000 0.000 0.253 95 V C 2.103 178.253 176.094 0.093 0.000 1.069 95 V CA 1.886 64.214 62.300 0.047 0.000 1.082 95 V CB -0.341 31.486 31.823 0.006 0.000 0.680 95 V HN 0.482 nan 8.190 nan 0.000 0.469 96 A N -1.454 121.438 122.820 0.120 0.000 2.019 96 A HA -0.224 4.096 4.320 0.000 0.000 0.219 96 A C 1.868 179.557 177.584 0.174 0.000 1.164 96 A CA 2.072 54.194 52.037 0.142 0.000 0.644 96 A CB -0.620 18.481 19.000 0.168 0.000 0.805 96 A HN 0.744 nan 8.150 nan 0.000 0.449 97 H N -0.538 118.572 119.070 0.066 0.000 2.300 97 H HA -0.020 4.536 4.556 0.000 0.000 0.312 97 H C 2.713 178.053 175.328 0.021 0.000 1.057 97 H CA 2.240 58.310 56.048 0.037 0.000 1.380 97 H CB -0.646 29.127 29.762 0.019 0.000 1.424 97 H HN 0.565 nan 8.280 nan 0.000 0.534 98 T N -2.004 112.641 114.554 0.153 0.000 2.759 98 T HA -0.118 4.232 4.350 0.000 0.000 0.269 98 T C 1.876 176.597 174.700 0.034 0.000 1.042 98 T CA 1.686 63.824 62.100 0.064 0.000 1.140 98 T CB -0.450 68.443 68.868 0.041 0.000 0.864 98 T HN 0.098 nan 8.240 nan 0.000 0.455 99 S N -0.665 115.079 115.700 0.072 0.000 2.577 99 S HA 0.385 4.855 4.470 0.000 0.000 0.219 99 S C 0.298 174.994 174.600 0.159 0.000 0.962 99 S CA -0.543 57.704 58.200 0.078 0.000 0.921 99 S CB -0.040 63.215 63.200 0.091 0.000 0.789 99 S HN 0.669 nan 8.310 nan 0.000 0.497 100 Y N 0.372 120.668 120.300 -0.007 0.000 3.315 100 Y HA 0.304 4.854 4.550 0.000 0.000 0.189 100 Y C 1.650 177.537 175.900 -0.021 0.000 0.984 100 Y CA 0.084 58.216 58.100 0.054 0.000 1.679 100 Y CB -0.085 38.428 38.460 0.087 0.000 1.450 100 Y HN -0.089 nan 8.280 nan 0.000 0.351 101 K N 1.002 121.464 120.400 0.105 0.000 2.097 101 K HA -0.093 4.227 4.320 0.000 0.000 0.206 101 K C 0.917 177.421 176.600 -0.161 0.000 1.049 101 K CA 1.347 57.554 56.287 -0.133 0.000 0.933 101 K CB -0.085 32.114 32.500 -0.502 0.000 0.717 101 K HN 0.225 nan 8.250 nan 0.000 0.442 102 R N 0.602 121.027 120.500 -0.124 0.000 2.535 102 R HA -0.032 4.309 4.340 0.000 0.000 0.233 102 R C 0.286 176.473 176.300 -0.188 0.000 1.202 102 R CA -0.087 55.942 56.100 -0.118 0.000 1.205 102 R CB -0.341 29.924 30.300 -0.059 0.000 1.153 102 R HN 0.273 nan 8.270 nan 0.000 0.512 103 Y N 0.675 120.805 120.300 -0.284 0.000 2.551 103 Y HA -0.282 4.268 4.550 0.000 0.000 0.253 103 Y C 1.944 177.747 175.900 -0.162 0.000 1.206 103 Y CA 1.303 59.246 58.100 -0.261 0.000 1.646 103 Y CB -1.075 37.127 38.460 -0.430 0.000 0.964 103 Y HN 0.480 nan 8.280 nan 0.000 0.652 104 G N 0.060 108.830 108.800 -0.050 0.000 2.179 104 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 104 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 104 G C -0.047 174.816 174.900 -0.062 0.000 1.010 104 G CA 0.561 45.621 45.100 -0.067 0.000 0.736 104 G HN 0.617 nan 8.290 nan 0.000 0.513 105 E N -1.499 118.687 120.200 -0.023 0.000 2.430 105 E HA 0.595 4.945 4.350 0.000 0.000 0.279 105 E C -0.973 175.640 176.600 0.022 0.000 1.003 105 E CA -1.434 54.962 56.400 -0.007 0.000 0.801 105 E CB 0.981 30.755 29.700 0.125 0.000 1.313 105 E HN 0.096 nan 8.360 nan 0.000 0.459 106 Y N 1.116 121.469 120.300 0.089 0.000 2.379 106 Y HA 0.220 4.770 4.550 0.000 0.000 0.337 106 Y C -1.698 174.092 175.900 -0.184 0.000 1.238 106 Y CA -1.464 56.627 58.100 -0.015 0.000 1.405 106 Y CB 0.309 38.736 38.460 -0.054 0.000 1.310 106 Y HN 0.331 nan 8.280 nan 0.000 0.569 107 P HA 0.083 nan 4.420 nan 0.000 0.272 107 P C -2.653 174.360 177.300 -0.478 0.000 1.223 107 P CA -1.421 61.019 63.100 -1.101 0.000 0.784 107 P CB 0.574 31.689 31.700 -0.974 0.000 0.923 108 P HA 0.044 nan 4.420 nan 0.000 0.274 108 P C 0.895 178.083 177.300 -0.188 0.000 1.231 108 P CA 0.017 62.994 63.100 -0.205 0.000 0.790 108 P CB 0.277 31.888 31.700 -0.149 0.000 0.951 109 T N 1.916 116.411 114.554 -0.098 0.000 2.624 109 T HA -0.241 4.109 4.350 0.000 0.000 0.268 109 T C 1.669 176.236 174.700 -0.223 0.000 1.041 109 T CA 2.403 64.460 62.100 -0.071 0.000 1.159 109 T CB -0.628 68.299 68.868 0.098 0.000 0.863 109 T HN 0.613 nan 8.240 nan 0.000 0.434 110 K N 1.522 121.778 120.400 -0.240 0.000 2.063 110 K HA -0.045 4.275 4.320 0.000 0.000 0.208 110 K C 2.316 178.664 176.600 -0.421 0.000 1.048 110 K CA 1.350 57.346 56.287 -0.484 0.000 0.928 110 K CB -0.672 31.708 32.500 -0.201 0.000 0.713 110 K HN 0.300 nan 8.250 nan 0.000 0.442 111 L N 0.580 121.639 121.223 -0.273 0.000 2.056 111 L HA -0.115 4.225 4.340 0.000 0.000 0.207 111 L C 2.615 179.336 176.870 -0.250 0.000 1.078 111 L CA 0.452 55.157 54.840 -0.225 0.000 0.749 111 L CB -0.470 41.486 42.059 -0.171 0.000 0.901 111 L HN 0.177 nan 8.230 nan 0.000 0.433 112 L N -0.377 120.686 121.223 -0.265 0.000 2.083 112 L HA -0.132 4.208 4.340 0.000 0.000 0.209 112 L C 2.357 179.068 176.870 -0.264 0.000 1.083 112 L CA 1.543 56.253 54.840 -0.217 0.000 0.752 112 L CB -0.418 41.535 42.059 -0.177 0.000 0.899 112 L HN -0.100 nan 8.230 nan 0.000 0.433 113 V N -1.107 118.581 119.914 -0.378 0.000 2.392 113 V HA -0.285 3.835 4.120 0.000 0.000 0.249 113 V C 2.772 178.480 176.094 -0.643 0.000 1.059 113 V CA 1.847 63.839 62.300 -0.512 0.000 1.051 113 V CB -0.598 30.757 31.823 -0.780 0.000 0.658 113 V HN 0.626 nan 8.190 nan 0.000 0.455 114 S N -1.002 114.311 115.700 -0.645 0.000 2.382 114 S HA -0.191 4.279 4.470 0.000 0.000 0.228 114 S C 1.992 176.448 174.600 -0.239 0.000 1.027 114 S CA 1.391 59.293 58.200 -0.496 0.000 0.991 114 S CB -0.194 62.840 63.200 -0.276 0.000 0.823 114 S HN 0.626 nan 8.310 nan 0.000 0.469 115 E N 0.687 120.769 120.200 -0.196 0.000 2.046 115 E HA -0.050 4.300 4.350 0.000 0.000 0.190 115 E C 2.313 178.842 176.600 -0.119 0.000 0.982 115 E CA 1.029 57.361 56.400 -0.113 0.000 0.800 115 E CB -0.733 28.916 29.700 -0.086 0.000 0.756 115 E HN 0.419 nan 8.360 nan 0.000 0.449 116 V N 1.964 121.780 119.914 -0.164 0.000 2.287 116 V HA -0.272 3.848 4.120 0.000 0.000 0.248 116 V C 2.520 178.529 176.094 -0.140 0.000 1.053 116 V CA 1.925 64.127 62.300 -0.163 0.000 1.027 116 V CB -1.008 30.710 31.823 -0.174 0.000 0.646 116 V HN 0.246 nan 8.190 nan 0.000 0.447 117 A N -0.283 122.450 122.820 -0.145 0.000 1.917 117 A HA -0.313 4.007 4.320 0.000 0.000 0.219 117 A C 2.366 179.950 177.584 0.000 0.000 1.182 117 A CA 2.399 54.407 52.037 -0.047 0.000 0.633 117 A CB -0.538 18.470 19.000 0.014 0.000 0.819 117 A HN 0.554 nan 8.150 nan 0.000 0.448 118 K N -0.522 119.869 120.400 -0.015 0.000 2.026 118 K HA -0.118 4.202 4.320 0.000 0.000 0.208 118 K C 1.811 178.425 176.600 0.023 0.000 1.048 118 K CA 1.450 57.745 56.287 0.014 0.000 0.929 118 K CB -0.252 32.251 32.500 0.005 0.000 0.713 118 K HN 0.355 nan 8.250 nan 0.000 0.439 119 I N 1.450 122.017 120.570 -0.005 0.000 2.194 119 I HA -0.303 3.867 4.170 0.000 0.000 0.246 119 I C 2.341 178.523 176.117 0.109 0.000 1.093 119 I CA 1.615 62.929 61.300 0.023 0.000 1.355 119 I CB -0.874 37.087 38.000 -0.065 0.000 1.046 119 I HN 0.360 nan 8.210 nan 0.000 0.413 120 M N -0.605 119.021 119.600 0.044 0.000 2.200 120 M HA -0.176 4.304 4.480 0.000 0.000 0.265 120 M C 2.238 178.641 176.300 0.172 0.000 1.066 120 M CA 1.285 56.684 55.300 0.165 0.000 1.127 120 M CB -0.487 32.142 32.600 0.048 0.000 1.379 120 M HN 0.197 nan 8.290 nan 0.000 0.420 121 Q N 1.354 121.213 119.800 0.098 0.000 2.124 121 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 121 Q C 1.418 177.460 176.000 0.070 0.000 0.977 121 Q CA 1.778 57.626 55.803 0.075 0.000 0.850 121 Q CB -0.132 28.640 28.738 0.058 0.000 0.901 121 Q HN 0.592 nan 8.270 nan 0.000 0.429 122 E N -0.226 120.022 120.200 0.081 0.000 2.204 122 E HA -0.106 4.244 4.350 0.000 0.000 0.195 122 E C 1.506 178.140 176.600 0.056 0.000 0.990 122 E CA 0.834 57.273 56.400 0.065 0.000 0.821 122 E CB -0.055 29.686 29.700 0.067 0.000 0.750 122 E HN 0.400 nan 8.360 nan 0.000 0.477 123 A N 0.371 123.245 122.820 0.091 0.000 2.235 123 A HA -0.003 4.317 4.320 0.000 0.000 0.208 123 A C 1.858 179.430 177.584 -0.020 0.000 1.172 123 A CA 0.714 52.755 52.037 0.007 0.000 0.786 123 A CB -0.018 18.955 19.000 -0.044 0.000 0.804 123 A HN 0.058 nan 8.150 nan 0.000 0.479 124 T N -1.669 112.890 114.554 0.008 0.000 3.001 124 T HA 0.122 4.472 4.350 0.000 0.000 0.251 124 T C 1.597 176.270 174.700 -0.045 0.000 1.040 124 T CA 0.991 63.076 62.100 -0.025 0.000 0.985 124 T CB 0.205 69.070 68.868 -0.006 0.000 1.011 124 T HN 0.657 nan 8.240 nan 0.000 0.509 125 Q N -0.420 119.369 119.800 -0.018 0.000 2.360 125 Q HA 0.298 4.638 4.340 0.000 0.000 0.261 125 Q C 0.277 176.277 176.000 -0.000 0.000 0.802 125 Q CA -0.017 55.778 55.803 -0.012 0.000 0.983 125 Q CB 0.729 29.472 28.738 0.008 0.000 1.211 125 Q HN 0.182 nan 8.270 nan 0.000 0.523 126 S N 0.654 116.357 115.700 0.004 0.000 2.569 126 S HA 0.289 4.760 4.470 0.000 0.000 0.274 126 S C 0.344 174.947 174.600 0.005 0.000 1.353 126 S CA 0.220 58.425 58.200 0.008 0.000 1.023 126 S CB 0.733 63.938 63.200 0.009 0.000 0.876 126 S HN 0.438 nan 8.310 nan 0.000 0.540 127 G N -0.378 108.433 108.800 0.018 0.000 2.442 127 G HA2 0.449 4.409 3.960 0.000 0.000 0.249 127 G HA3 0.449 4.409 3.960 0.000 0.000 0.249 127 G C 0.998 175.917 174.900 0.032 0.000 1.263 127 G CA -0.099 45.022 45.100 0.035 0.000 0.846 127 G HN 1.451 nan 8.290 nan 0.000 0.555 128 G N -0.760 108.069 108.800 0.048 0.000 2.168 128 G HA2 0.033 3.994 3.960 0.000 0.000 0.257 128 G HA3 0.033 3.994 3.960 0.000 0.000 0.257 128 G C 0.341 175.172 174.900 -0.114 0.000 0.997 128 G CA 1.081 46.175 45.100 -0.010 0.000 0.708 128 G HN 2.043 nan 8.290 nan 0.000 0.520 129 V N -3.486 116.369 119.914 -0.098 0.000 3.141 129 V HA 1.000 5.120 4.120 0.000 0.000 0.312 129 V C -0.044 175.968 176.094 -0.137 0.000 1.157 129 V CA -0.911 61.306 62.300 -0.139 0.000 1.041 129 V CB 1.795 33.533 31.823 -0.142 0.000 1.071 129 V HN 0.945 nan 8.190 nan 0.000 0.441 130 R N 0.622 121.020 120.500 -0.171 0.000 2.787 130 R HA 0.825 5.165 4.340 0.000 0.000 0.271 130 R C -2.959 173.228 176.300 -0.188 0.000 0.993 130 R CA -1.880 54.135 56.100 -0.142 0.000 0.993 130 R CB 1.379 31.608 30.300 -0.119 0.000 1.155 130 R HN 0.497 nan 8.270 nan 0.000 0.486 131 P HA 0.042 nan 4.420 nan 0.000 0.272 131 P C -0.978 176.262 177.300 -0.101 0.000 1.240 131 P CA -0.170 62.886 63.100 -0.073 0.000 0.791 131 P CB 0.296 31.997 31.700 0.003 0.000 0.978 132 F N 0.033 119.993 119.950 0.017 0.000 2.495 132 F HA 0.275 4.803 4.527 0.000 0.000 0.365 132 F C 1.806 177.635 175.800 0.049 0.000 1.090 132 F CA 0.462 58.479 58.000 0.028 0.000 1.235 132 F CB 0.075 39.093 39.000 0.030 0.000 1.119 132 F HN 0.280 nan 8.300 nan 0.000 0.562 133 G N 3.129 112.057 108.800 0.213 0.000 3.574 133 G HA2 0.428 4.388 3.960 0.000 0.000 0.262 133 G HA3 0.428 4.388 3.960 0.000 0.000 0.262 133 G C -0.639 174.381 174.900 0.200 0.000 1.231 133 G CA 0.051 45.253 45.100 0.170 0.000 1.608 133 G HN 0.591 nan 8.290 nan 0.000 0.628 134 V N -3.794 116.256 119.914 0.227 0.000 3.188 134 V HA 0.887 5.007 4.120 0.000 0.000 0.305 134 V C -0.666 175.547 176.094 0.198 0.000 1.232 134 V CA -1.056 61.382 62.300 0.231 0.000 1.043 134 V CB 1.963 33.935 31.823 0.250 0.000 1.068 134 V HN -0.010 nan 8.190 nan 0.000 0.439 135 S N 2.077 117.896 115.700 0.199 0.000 2.532 135 S HA 0.836 5.306 4.470 0.000 0.000 0.299 135 S C -0.704 174.007 174.600 0.185 0.000 1.105 135 S CA -0.612 57.693 58.200 0.174 0.000 1.018 135 S CB 1.223 64.515 63.200 0.153 0.000 1.021 135 S HN 0.753 nan 8.310 nan 0.000 0.483 136 L N 3.046 124.378 121.223 0.181 0.000 2.322 136 L HA 0.677 5.017 4.340 0.000 0.000 0.269 136 L C -0.901 176.076 176.870 0.179 0.000 1.012 136 L CA -0.917 54.041 54.840 0.196 0.000 0.815 136 L CB 1.016 43.191 42.059 0.192 0.000 1.295 136 L HN 0.350 nan 8.230 nan 0.000 0.438 137 L N 3.157 124.481 121.223 0.168 0.000 2.372 137 L HA 0.563 4.903 4.340 0.000 0.000 0.274 137 L C -0.875 176.108 176.870 0.188 0.000 0.988 137 L CA -0.280 54.658 54.840 0.164 0.000 0.833 137 L CB 2.112 44.224 42.059 0.090 0.000 1.236 137 L HN 0.477 nan 8.230 nan 0.000 0.410 138 I N 2.984 123.686 120.570 0.221 0.000 2.406 138 I HA 0.615 4.785 4.170 0.000 0.000 0.290 138 I C -0.034 176.231 176.117 0.246 0.000 0.999 138 I CA -0.418 61.009 61.300 0.211 0.000 1.124 138 I CB 2.070 40.166 38.000 0.160 0.000 1.289 138 I HN 0.602 nan 8.210 nan 0.000 0.441 139 A N 4.587 127.544 122.820 0.229 0.000 2.342 139 A HA 0.975 5.295 4.320 0.000 0.000 0.323 139 A C -0.183 177.554 177.584 0.257 0.000 1.125 139 A CA -0.416 51.766 52.037 0.242 0.000 0.785 139 A CB 1.569 20.696 19.000 0.212 0.000 1.221 139 A HN 0.869 nan 8.150 nan 0.000 0.463 140 G N 0.311 109.276 108.800 0.274 0.000 2.606 140 G HA2 0.581 4.541 3.960 0.000 0.000 0.300 140 G HA3 0.581 4.541 3.960 0.000 0.000 0.300 140 G C -1.747 173.314 174.900 0.268 0.000 1.360 140 G CA -0.395 44.856 45.100 0.251 0.000 0.783 140 G HN 1.089 nan 8.290 nan 0.000 0.484 141 H N -0.030 119.070 119.070 0.049 0.000 2.996 141 H HA 0.613 5.169 4.556 0.000 0.000 0.368 141 H C -1.808 173.458 175.328 -0.103 0.000 1.185 141 H CA -0.234 55.729 56.048 -0.142 0.000 1.160 141 H CB 2.687 32.216 29.762 -0.388 0.000 1.820 141 H HN 0.778 nan 8.280 nan 0.000 0.547 142 D N 1.535 121.446 120.400 -0.814 0.000 2.736 142 D HA 0.085 4.725 4.640 0.000 0.000 0.223 142 D C 0.686 176.659 176.300 -0.546 0.000 1.231 142 D CA -0.756 52.988 54.000 -0.426 0.000 0.818 142 D CB 1.485 42.193 40.800 -0.154 0.000 1.587 142 D HN 0.528 nan 8.370 nan 0.000 0.463 143 E N 0.329 120.419 120.200 -0.184 0.000 2.086 143 E HA -0.236 4.114 4.350 0.000 0.000 0.200 143 E C 0.548 177.016 176.600 -0.220 0.000 1.012 143 E CA 1.513 57.825 56.400 -0.147 0.000 0.812 143 E CB -0.075 29.606 29.700 -0.032 0.000 0.743 143 E HN 0.560 nan 8.360 nan 0.000 0.453 144 F N -0.261 119.611 119.950 -0.129 0.000 2.765 144 F HA 0.166 4.693 4.527 0.000 0.000 0.302 144 F C 1.507 177.254 175.800 -0.088 0.000 1.111 144 F CA 0.217 58.166 58.000 -0.085 0.000 1.359 144 F CB 0.352 39.319 39.000 -0.056 0.000 1.097 144 F HN 0.022 nan 8.300 nan 0.000 0.577 145 N N -0.896 117.800 118.700 -0.006 0.000 2.145 145 N HA 0.205 4.945 4.740 0.000 0.000 0.219 145 N C 1.290 176.749 175.510 -0.085 0.000 1.266 145 N CA 0.841 53.883 53.050 -0.013 0.000 0.902 145 N CB 1.157 39.654 38.487 0.016 0.000 1.078 145 N HN 0.279 nan 8.380 nan 0.000 0.513 146 G N 1.710 110.347 108.800 -0.272 0.000 2.547 146 G HA2 -0.310 3.650 3.960 0.000 0.000 0.271 146 G HA3 -0.310 3.650 3.960 0.000 0.000 0.271 146 G C -0.353 174.353 174.900 -0.325 0.000 1.209 146 G CA -0.178 44.736 45.100 -0.309 0.000 0.959 146 G HN 0.149 nan 8.290 nan 0.000 0.563 147 F N -0.396 119.666 119.950 0.186 0.000 2.362 147 F HA 0.800 5.327 4.527 0.000 0.000 0.311 147 F C 0.655 176.528 175.800 0.121 0.000 1.161 147 F CA -0.061 58.054 58.000 0.191 0.000 1.085 147 F CB 1.423 40.538 39.000 0.191 0.000 1.311 147 F HN 0.606 nan 8.300 nan 0.000 0.524 148 L N 1.170 122.380 121.223 -0.022 0.000 2.611 148 L HA 0.465 4.805 4.340 0.000 0.000 0.260 148 L C -2.192 174.635 176.870 -0.070 0.000 0.924 148 L CA -0.589 54.290 54.840 0.065 0.000 0.901 148 L CB 1.204 43.323 42.059 0.100 0.000 1.369 148 L HN 0.502 nan 8.230 nan 0.000 0.415 149 Y N 2.319 122.766 120.300 0.245 0.000 2.545 149 Y HA 0.664 5.214 4.550 0.000 0.000 0.348 149 Y C -0.459 175.641 175.900 0.333 0.000 1.002 149 Y CA -0.426 57.852 58.100 0.296 0.000 1.039 149 Y CB 2.253 40.812 38.460 0.165 0.000 1.271 149 Y HN 0.623 nan 8.280 nan 0.000 0.467 150 Q N 1.824 122.003 119.800 0.633 0.000 2.337 150 Q HA 0.769 5.109 4.340 0.000 0.000 0.266 150 Q C -2.026 174.170 176.000 0.327 0.000 1.023 150 Q CA -0.854 55.259 55.803 0.516 0.000 0.829 150 Q CB 1.890 31.112 28.738 0.806 0.000 1.306 150 Q HN 0.599 nan 8.270 nan 0.000 0.449 151 V N 3.446 123.490 119.914 0.217 0.000 2.483 151 V HA 0.350 4.470 4.120 0.000 0.000 0.297 151 V C -0.801 175.368 176.094 0.126 0.000 1.027 151 V CA -0.899 61.465 62.300 0.107 0.000 0.855 151 V CB 1.740 33.598 31.823 0.058 0.000 0.995 151 V HN 0.799 nan 8.190 nan 0.000 0.424 152 D N 5.031 125.493 120.400 0.103 0.000 2.387 152 D HA 0.425 5.065 4.640 0.000 0.000 0.255 152 D C -1.656 174.717 176.300 0.121 0.000 1.081 152 D CA -1.948 52.142 54.000 0.151 0.000 0.994 152 D CB 1.668 42.594 40.800 0.210 0.000 1.127 152 D HN 0.170 nan 8.370 nan 0.000 0.513 153 P HA -0.173 nan 4.420 nan 0.000 0.218 153 P C 1.121 178.489 177.300 0.113 0.000 1.146 153 P CA 1.556 64.742 63.100 0.142 0.000 0.820 153 P CB 0.156 31.935 31.700 0.132 0.000 0.778 154 S N -2.372 113.380 115.700 0.087 0.000 2.453 154 S HA 0.118 4.588 4.470 0.000 0.000 0.231 154 S C 1.757 176.393 174.600 0.059 0.000 1.005 154 S CA 1.005 59.241 58.200 0.060 0.000 0.949 154 S CB -1.013 62.220 63.200 0.055 0.000 0.774 154 S HN 0.291 nan 8.310 nan 0.000 0.510 155 G N 0.118 108.955 108.800 0.062 0.000 2.201 155 G HA2 -0.188 3.772 3.960 0.000 0.000 0.212 155 G HA3 -0.188 3.772 3.960 0.000 0.000 0.212 155 G C 0.110 175.043 174.900 0.055 0.000 0.994 155 G CA -0.026 45.111 45.100 0.062 0.000 0.644 155 G HN 0.606 nan 8.290 nan 0.000 0.508 156 S N 0.457 116.140 115.700 -0.028 0.000 2.576 156 S HA 0.636 5.106 4.470 0.000 0.000 0.276 156 S C -0.247 174.098 174.600 -0.425 0.000 1.339 156 S CA 0.489 58.556 58.200 -0.222 0.000 1.039 156 S CB 0.493 63.589 63.200 -0.173 0.000 0.902 156 S HN 1.069 nan 8.310 nan 0.000 0.516 157 Y N -0.128 119.749 120.300 -0.704 0.000 2.562 157 Y HA 0.831 5.381 4.550 0.000 0.000 0.345 157 Y C -1.447 173.987 175.900 -0.777 0.000 1.045 157 Y CA -1.911 55.738 58.100 -0.753 0.000 1.028 157 Y CB 0.842 39.145 38.460 -0.261 0.000 1.297 157 Y HN 0.467 nan 8.280 nan 0.000 0.463 158 F N 0.587 120.718 119.950 0.303 0.000 2.619 158 F HA 0.735 5.262 4.527 0.000 0.000 0.308 158 F C -3.074 172.723 175.800 -0.005 0.000 1.097 158 F CA -3.081 54.944 58.000 0.042 0.000 0.953 158 F CB 1.751 40.596 39.000 -0.258 0.000 1.287 158 F HN 0.282 nan 8.300 nan 0.000 0.446 159 P HA 0.251 nan 4.420 nan 0.000 0.279 159 P C -1.547 175.501 177.300 -0.420 0.000 1.239 159 P CA -0.043 62.803 63.100 -0.424 0.000 0.789 159 P CB 1.169 32.623 31.700 -0.410 0.000 0.933 160 W N 1.587 122.763 121.300 -0.207 0.000 2.962 160 W HA 0.428 5.089 4.660 0.000 0.000 0.341 160 W C 1.384 177.752 176.519 -0.252 0.000 1.155 160 W CA -0.528 56.705 57.345 -0.187 0.000 1.165 160 W CB 1.921 31.306 29.460 -0.125 0.000 1.435 160 W HN 0.268 nan 8.180 nan 0.000 0.546 161 K N 1.290 121.638 120.400 -0.087 0.000 2.202 161 K HA 0.491 4.811 4.320 0.000 0.000 0.201 161 K C 0.200 176.563 176.600 -0.395 0.000 1.051 161 K CA 0.660 56.691 56.287 -0.426 0.000 0.977 161 K CB 0.525 32.299 32.500 -1.209 0.000 0.792 161 K HN 0.332 nan 8.250 nan 0.000 0.469 162 A N 0.278 122.918 122.820 -0.300 0.000 2.594 162 A HA 0.547 4.867 4.320 0.000 0.000 0.296 162 A C -0.949 176.459 177.584 -0.293 0.000 1.056 162 A CA -0.536 51.360 52.037 -0.236 0.000 0.693 162 A CB 1.825 20.661 19.000 -0.272 0.000 1.278 162 A HN -0.054 nan 8.150 nan 0.000 0.408 163 T N -0.772 113.556 114.554 -0.377 0.000 2.700 163 T HA 0.823 5.173 4.350 0.000 0.000 0.307 163 T C -1.521 172.934 174.700 -0.409 0.000 1.580 163 T CA 0.472 62.192 62.100 -0.634 0.000 0.992 163 T CB 1.312 69.273 68.868 -1.512 0.000 1.577 163 T HN 2.485 nan 8.240 nan 0.000 0.496 164 A N 1.357 123.942 122.820 -0.393 0.000 2.539 164 A HA 0.931 5.251 4.320 0.000 0.000 0.296 164 A C -1.131 176.327 177.584 -0.210 0.000 1.073 164 A CA -0.789 51.110 52.037 -0.230 0.000 0.700 164 A CB 1.085 19.997 19.000 -0.147 0.000 1.296 164 A HN 1.204 nan 8.150 nan 0.000 0.405 165 I N -1.750 118.737 120.570 -0.137 0.000 3.074 165 I HA 0.939 5.109 4.170 0.000 0.000 0.310 165 I C 0.369 176.441 176.117 -0.076 0.000 1.153 165 I CA -0.358 60.888 61.300 -0.089 0.000 0.993 165 I CB 1.996 39.966 38.000 -0.051 0.000 1.237 165 I HN 1.997 nan 8.210 nan 0.000 0.443 166 G N 2.556 111.328 108.800 -0.047 0.000 2.587 166 G HA2 -0.196 3.764 3.960 0.000 0.000 0.212 166 G HA3 -0.196 3.764 3.960 0.000 0.000 0.212 166 G C 0.191 175.067 174.900 -0.040 0.000 1.327 166 G CA 0.187 45.259 45.100 -0.047 0.000 0.898 166 G HN 1.057 nan 8.290 nan 0.000 0.551 167 K N -0.363 120.012 120.400 -0.041 0.000 1.987 167 K HA -0.221 4.100 4.320 0.000 0.000 0.232 167 K C 2.139 178.717 176.600 -0.036 0.000 1.034 167 K CA 2.583 58.850 56.287 -0.034 0.000 1.013 167 K CB -0.816 31.661 32.500 -0.039 0.000 0.736 167 K HN 1.139 nan 8.250 nan 0.000 0.446 168 G N -0.343 108.431 108.800 -0.045 0.000 3.782 168 G HA2 0.092 4.052 3.960 0.000 0.000 0.288 168 G HA3 0.092 4.052 3.960 0.000 0.000 0.288 168 G C 0.858 175.730 174.900 -0.046 0.000 1.300 168 G CA 0.314 45.388 45.100 -0.044 0.000 1.261 168 G HN 0.405 nan 8.290 nan 0.000 0.591 169 S N -0.486 115.184 115.700 -0.050 0.000 2.382 169 S HA -0.158 4.312 4.470 0.000 0.000 0.228 169 S C 2.275 176.840 174.600 -0.058 0.000 1.027 169 S CA 1.320 59.480 58.200 -0.065 0.000 0.991 169 S CB -0.353 62.805 63.200 -0.071 0.000 0.823 169 S HN 0.116 nan 8.310 nan 0.000 0.469 170 V N 2.927 122.818 119.914 -0.039 0.000 2.255 170 V HA -0.151 3.970 4.120 0.000 0.000 0.247 170 V C 3.188 179.272 176.094 -0.017 0.000 1.051 170 V CA 1.801 64.085 62.300 -0.027 0.000 1.018 170 V CB -1.722 30.091 31.823 -0.016 0.000 0.641 170 V HN 0.676 nan 8.190 nan 0.000 0.445 171 A N 0.159 122.969 122.820 -0.016 0.000 1.858 171 A HA -0.073 4.247 4.320 0.000 0.000 0.216 171 A C 2.454 180.053 177.584 0.025 0.000 1.190 171 A CA 2.177 54.211 52.037 -0.004 0.000 0.617 171 A CB -0.982 18.001 19.000 -0.027 0.000 0.827 171 A HN 0.594 nan 8.150 nan 0.000 0.443 172 A N -0.256 122.569 122.820 0.008 0.000 1.908 172 A HA -0.195 4.125 4.320 0.000 0.000 0.218 172 A C 2.126 179.731 177.584 0.035 0.000 1.181 172 A CA 1.881 53.943 52.037 0.042 0.000 0.627 172 A CB -0.458 18.538 19.000 -0.006 0.000 0.818 172 A HN 0.531 nan 8.150 nan 0.000 0.445 173 K N -1.077 119.304 120.400 -0.031 0.000 2.057 173 K HA -0.104 4.216 4.320 0.000 0.000 0.207 173 K C 2.123 178.714 176.600 -0.015 0.000 1.049 173 K CA 1.697 57.941 56.287 -0.071 0.000 0.931 173 K CB -0.439 31.994 32.500 -0.112 0.000 0.714 173 K HN 0.480 nan 8.250 nan 0.000 0.440 174 T N 1.146 115.714 114.554 0.024 0.000 2.746 174 T HA -0.151 4.199 4.350 0.000 0.000 0.267 174 T C 1.441 176.202 174.700 0.101 0.000 1.039 174 T CA 1.141 63.272 62.100 0.052 0.000 1.142 174 T CB -0.303 68.598 68.868 0.055 0.000 0.866 174 T HN 0.166 nan 8.240 nan 0.000 0.444 175 F N 1.579 121.514 119.950 -0.026 0.000 2.216 175 F HA 0.063 4.590 4.527 0.000 0.000 0.300 175 F C 1.830 177.632 175.800 0.003 0.000 1.085 175 F CA 0.754 58.743 58.000 -0.018 0.000 1.326 175 F CB -0.546 38.432 39.000 -0.036 0.000 1.027 175 F HN 0.083 nan 8.300 nan 0.000 0.497 176 L N -0.167 120.986 121.223 -0.116 0.000 2.093 176 L HA -0.172 4.168 4.340 0.000 0.000 0.208 176 L C 2.280 179.099 176.870 -0.084 0.000 1.085 176 L CA 1.372 56.110 54.840 -0.169 0.000 0.755 176 L CB -0.699 41.308 42.059 -0.087 0.000 0.904 176 L HN 0.136 nan 8.230 nan 0.000 0.435 177 E N 0.197 120.373 120.200 -0.040 0.000 2.204 177 E HA -0.219 4.131 4.350 0.000 0.000 0.195 177 E C 2.052 178.663 176.600 0.019 0.000 0.990 177 E CA 0.943 57.354 56.400 0.018 0.000 0.821 177 E CB 0.047 29.760 29.700 0.021 0.000 0.750 177 E HN 0.476 nan 8.360 nan 0.000 0.477 178 K N 0.258 120.626 120.400 -0.054 0.000 2.076 178 K HA 0.014 4.334 4.320 0.000 0.000 0.204 178 K C 2.006 178.546 176.600 -0.100 0.000 1.051 178 K CA 0.621 56.873 56.287 -0.059 0.000 0.949 178 K CB 0.202 32.675 32.500 -0.046 0.000 0.726 178 K HN -0.050 nan 8.250 nan 0.000 0.443 179 R N -0.493 119.873 120.500 -0.223 0.000 2.246 179 R HA 0.012 4.353 4.340 0.000 0.000 0.199 179 R C 0.377 176.632 176.300 -0.076 0.000 0.984 179 R CA 0.148 56.127 56.100 -0.201 0.000 1.015 179 R CB -0.337 29.723 30.300 -0.399 0.000 0.930 179 R HN 0.172 nan 8.270 nan 0.000 0.475 180 W N 3.539 124.752 121.300 -0.146 0.000 2.261 180 W HA 0.138 4.799 4.660 0.000 0.000 0.323 180 W C -0.105 176.382 176.519 -0.053 0.000 1.243 180 W CA 0.068 57.361 57.345 -0.087 0.000 1.210 180 W CB 0.591 30.011 29.460 -0.067 0.000 1.149 180 W HN 0.167 nan 8.180 nan 0.000 0.562 181 N N 1.461 119.487 118.700 -1.123 0.000 2.708 181 N HA 0.201 4.941 4.740 0.000 0.000 0.257 181 N C -0.709 173.817 175.510 -1.639 0.000 1.373 181 N CA -0.728 51.721 53.050 -1.002 0.000 0.843 181 N CB 1.187 39.399 38.487 -0.459 0.000 1.503 181 N HN 0.304 nan 8.380 nan 0.000 0.504 182 D N -1.157 118.671 120.400 -0.952 0.000 2.323 182 D HA 0.013 4.653 4.640 0.000 0.000 0.239 182 D C -0.219 175.890 176.300 -0.317 0.000 1.129 182 D CA 0.352 54.018 54.000 -0.557 0.000 0.865 182 D CB -0.141 40.590 40.800 -0.116 0.000 0.913 182 D HN 0.752 nan 8.370 nan 0.000 0.517 183 E N -0.212 119.773 120.200 -0.359 0.000 2.660 183 E HA 0.197 4.547 4.350 0.000 0.000 0.216 183 E C 0.072 176.546 176.600 -0.210 0.000 0.986 183 E CA -0.379 55.894 56.400 -0.213 0.000 1.037 183 E CB 0.810 30.414 29.700 -0.161 0.000 1.041 183 E HN 0.270 nan 8.360 nan 0.000 0.480 184 L N 2.060 123.108 121.223 -0.292 0.000 2.453 184 L HA 0.082 4.422 4.340 0.000 0.000 0.272 184 L C 0.818 177.604 176.870 -0.140 0.000 1.182 184 L CA 0.400 55.106 54.840 -0.223 0.000 0.858 184 L CB 0.341 42.234 42.059 -0.277 0.000 1.120 184 L HN 0.109 nan 8.230 nan 0.000 0.474 185 E N 1.875 122.010 120.200 -0.108 0.000 2.250 185 E HA 0.062 4.412 4.350 0.000 0.000 0.269 185 E C 0.562 177.110 176.600 -0.087 0.000 1.018 185 E CA -0.644 55.701 56.400 -0.091 0.000 0.873 185 E CB 1.681 31.337 29.700 -0.075 0.000 1.134 185 E HN 0.458 nan 8.360 nan 0.000 0.403 186 L N 3.103 124.264 121.223 -0.102 0.000 2.013 186 L HA -0.210 4.130 4.340 0.000 0.000 0.212 186 L C 1.897 178.734 176.870 -0.056 0.000 1.073 186 L CA 1.950 56.730 54.840 -0.101 0.000 0.753 186 L CB -0.403 41.578 42.059 -0.130 0.000 0.890 186 L HN 0.545 nan 8.230 nan 0.000 0.432 187 E N -0.147 120.025 120.200 -0.047 0.000 2.118 187 E HA -0.213 4.137 4.350 0.000 0.000 0.195 187 E C 1.906 178.514 176.600 0.012 0.000 0.992 187 E CA 1.376 57.764 56.400 -0.021 0.000 0.804 187 E CB -0.349 29.332 29.700 -0.032 0.000 0.741 187 E HN 0.614 nan 8.360 nan 0.000 0.458 188 D N 0.478 120.874 120.400 -0.006 0.000 2.097 188 D HA -0.112 4.528 4.640 0.000 0.000 0.195 188 D C 1.865 178.200 176.300 0.058 0.000 0.989 188 D CA 1.491 55.505 54.000 0.024 0.000 0.827 188 D CB -0.338 40.442 40.800 -0.033 0.000 0.966 188 D HN 0.157 nan 8.370 nan 0.000 0.456 189 A N 0.870 123.700 122.820 0.016 0.000 1.902 189 A HA -0.150 4.171 4.320 0.000 0.000 0.217 189 A C 2.398 180.007 177.584 0.042 0.000 1.181 189 A CA 0.981 53.037 52.037 0.031 0.000 0.623 189 A CB -0.763 18.249 19.000 0.020 0.000 0.818 189 A HN 0.202 nan 8.150 nan 0.000 0.443 190 I N -1.332 119.260 120.570 0.037 0.000 2.179 190 I HA -0.288 3.882 4.170 0.000 0.000 0.242 190 I C 2.544 178.709 176.117 0.080 0.000 1.088 190 I CA 1.924 63.248 61.300 0.040 0.000 1.357 190 I CB -0.573 37.441 38.000 0.023 0.000 1.051 190 I HN 0.578 nan 8.210 nan 0.000 0.409 191 H N 1.628 120.708 119.070 0.016 0.000 2.293 191 H HA -0.149 4.407 4.556 0.000 0.000 0.300 191 H C 2.162 177.532 175.328 0.069 0.000 1.082 191 H CA 1.944 58.015 56.048 0.038 0.000 1.308 191 H CB -0.112 29.662 29.762 0.021 0.000 1.375 191 H HN 0.165 nan 8.280 nan 0.000 0.495 192 I N 0.413 120.965 120.570 -0.030 0.000 2.264 192 I HA -0.268 3.902 4.170 0.000 0.000 0.248 192 I C 2.670 178.786 176.117 -0.002 0.000 1.111 192 I CA 1.161 62.422 61.300 -0.065 0.000 1.382 192 I CB -1.119 36.866 38.000 -0.026 0.000 1.060 192 I HN 0.449 nan 8.210 nan 0.000 0.418 193 A N 1.379 124.212 122.820 0.021 0.000 1.902 193 A HA -0.159 4.161 4.320 0.000 0.000 0.217 193 A C 2.365 179.995 177.584 0.076 0.000 1.181 193 A CA 1.344 53.409 52.037 0.046 0.000 0.623 193 A CB -0.814 18.208 19.000 0.036 0.000 0.818 193 A HN 0.378 nan 8.150 nan 0.000 0.443 194 L N -0.687 120.576 121.223 0.067 0.000 2.046 194 L HA -0.178 4.162 4.340 0.000 0.000 0.208 194 L C 2.590 179.553 176.870 0.155 0.000 1.077 194 L CA 0.997 55.934 54.840 0.161 0.000 0.747 194 L CB -0.491 41.645 42.059 0.128 0.000 0.896 194 L HN 0.390 nan 8.230 nan 0.000 0.432 195 L N -0.924 120.307 121.223 0.014 0.000 2.017 195 L HA -0.195 4.145 4.340 0.000 0.000 0.208 195 L C 2.629 179.501 176.870 0.002 0.000 1.073 195 L CA 1.611 56.445 54.840 -0.009 0.000 0.745 195 L CB -0.907 41.188 42.059 0.059 0.000 0.894 195 L HN 0.268 nan 8.230 nan 0.000 0.432 196 T N 0.181 114.846 114.554 0.186 0.000 2.759 196 T HA -0.201 4.149 4.350 0.000 0.000 0.269 196 T C 1.808 176.511 174.700 0.006 0.000 1.042 196 T CA 1.185 63.396 62.100 0.185 0.000 1.140 196 T CB -0.241 68.770 68.868 0.239 0.000 0.864 196 T HN 0.069 nan 8.240 nan 0.000 0.455 197 L N 1.058 122.301 121.223 0.032 0.000 2.217 197 L HA 0.155 4.495 4.340 0.000 0.000 0.211 197 L C 2.302 179.058 176.870 -0.189 0.000 1.107 197 L CA 1.510 56.370 54.840 0.034 0.000 0.783 197 L CB -0.477 41.715 42.059 0.223 0.000 0.919 197 L HN 0.096 nan 8.230 nan 0.000 0.442 198 K N -0.705 119.404 120.400 -0.485 0.000 2.097 198 K HA -0.167 4.153 4.320 0.000 0.000 0.206 198 K C 1.703 177.981 176.600 -0.537 0.000 1.049 198 K CA 1.190 56.876 56.287 -1.001 0.000 0.933 198 K CB 0.122 32.087 32.500 -0.891 0.000 0.717 198 K HN 0.255 nan 8.250 nan 0.000 0.442 199 E N 0.762 120.744 120.200 -0.364 0.000 2.204 199 E HA -0.047 4.303 4.350 0.000 0.000 0.195 199 E C 0.745 177.224 176.600 -0.200 0.000 0.990 199 E CA 0.473 56.707 56.400 -0.278 0.000 0.821 199 E CB -0.010 29.523 29.700 -0.278 0.000 0.750 199 E HN 0.177 nan 8.360 nan 0.000 0.477 203 E N 2.498 122.676 120.200 -0.036 0.000 2.021 203 E HA 0.177 4.527 4.350 0.000 0.000 0.189 203 E C 1.584 178.175 176.600 -0.016 0.000 0.980 203 E CA 1.484 57.863 56.400 -0.035 0.000 0.803 203 E CB -0.031 29.655 29.700 -0.023 0.000 0.766 203 E HN 0.857 nan 8.360 nan 0.000 0.449 204 G N 0.549 109.355 108.800 0.010 0.000 2.928 204 G HA2 0.059 4.019 3.960 0.000 0.000 0.163 204 G HA3 0.059 4.019 3.960 0.000 0.000 0.163 204 G C -0.163 174.772 174.900 0.058 0.000 1.573 204 G CA -0.542 44.573 45.100 0.025 0.000 1.084 204 G HN -0.050 nan 8.290 nan 0.000 0.569 205 E N -0.284 119.954 120.200 0.063 0.000 2.481 205 E HA 0.063 4.413 4.350 0.000 0.000 0.263 205 E C -1.409 175.292 176.600 0.170 0.000 0.992 205 E CA 0.337 56.790 56.400 0.088 0.000 0.938 205 E CB 1.015 30.744 29.700 0.048 0.000 0.933 205 E HN 0.170 nan 8.360 nan 0.000 0.453 206 F N 4.719 124.659 119.950 -0.017 0.000 2.676 206 F HA 0.216 4.743 4.527 0.000 0.000 0.371 206 F C -0.598 175.193 175.800 -0.014 0.000 1.141 206 F CA -0.656 57.332 58.000 -0.019 0.000 1.133 206 F CB 0.211 39.197 39.000 -0.024 0.000 1.376 206 F HN 0.423 nan 8.300 nan 0.000 0.491 207 N N 0.827 119.344 118.700 -0.306 0.000 3.243 207 N HA 0.411 5.151 4.740 0.000 0.000 0.280 207 N C 0.617 175.962 175.510 -0.277 0.000 1.545 207 N CA -0.561 52.325 53.050 -0.275 0.000 0.854 207 N CB 0.425 38.847 38.487 -0.109 0.000 1.612 207 N HN 0.194 nan 8.380 nan 0.000 0.577 208 G N -1.595 107.095 108.800 -0.184 0.000 2.708 208 G HA2 -0.091 3.870 3.960 0.000 0.000 0.210 208 G HA3 -0.091 3.870 3.960 0.000 0.000 0.210 208 G C -0.261 174.580 174.900 -0.098 0.000 1.141 208 G CA 0.534 45.549 45.100 -0.141 0.000 0.788 208 G HN 0.638 nan 8.290 nan 0.000 0.531 209 D N 1.000 121.348 120.400 -0.087 0.000 2.525 209 D HA 0.143 4.783 4.640 0.000 0.000 0.229 209 D C 0.763 177.035 176.300 -0.046 0.000 1.202 209 D CA -0.560 53.409 54.000 -0.051 0.000 0.828 209 D CB 0.662 41.442 40.800 -0.034 0.000 1.008 209 D HN -0.012 nan 8.370 nan 0.000 0.493 210 I N 1.718 122.217 120.570 -0.118 0.000 2.771 210 I HA -0.312 3.858 4.170 0.000 0.000 0.151 210 I C 0.801 176.870 176.117 -0.080 0.000 0.889 210 I CA 1.199 62.425 61.300 -0.124 0.000 2.737 210 I CB -0.299 37.533 38.000 -0.279 0.000 0.595 210 I HN 0.238 nan 8.210 nan 0.000 0.353 211 E N 6.078 126.251 120.200 -0.046 0.000 2.191 211 E HA 0.716 5.066 4.350 0.000 0.000 0.263 211 E C -1.335 175.253 176.600 -0.020 0.000 0.881 211 E CA -0.708 55.680 56.400 -0.021 0.000 0.757 211 E CB 1.667 31.372 29.700 0.009 0.000 1.147 211 E HN 0.516 nan 8.360 nan 0.000 0.414 212 L N 3.439 124.645 121.223 -0.029 0.000 2.482 212 L HA 0.885 5.225 4.340 0.000 0.000 0.263 212 L C -1.757 175.072 176.870 -0.068 0.000 0.957 212 L CA -0.439 54.379 54.840 -0.037 0.000 0.836 212 L CB 1.803 43.834 42.059 -0.046 0.000 1.324 212 L HN 0.713 nan 8.230 nan 0.000 0.406 213 A N 4.741 127.506 122.820 -0.092 0.000 2.515 213 A HA 0.883 5.203 4.320 0.000 0.000 0.296 213 A C -1.362 176.095 177.584 -0.212 0.000 1.094 213 A CA -0.570 51.328 52.037 -0.232 0.000 0.718 213 A CB 1.924 20.709 19.000 -0.359 0.000 1.307 213 A HN 0.673 nan 8.150 nan 0.000 0.408 214 I N -1.397 118.995 120.570 -0.297 0.000 3.042 214 I HA 0.671 4.841 4.170 0.000 0.000 0.310 214 I C -1.551 174.468 176.117 -0.162 0.000 1.117 214 I CA -1.212 59.985 61.300 -0.171 0.000 1.003 214 I CB 1.749 39.674 38.000 -0.124 0.000 1.228 214 I HN 0.387 nan 8.210 nan 0.000 0.443 215 I N 2.976 123.543 120.570 -0.006 0.000 2.420 215 I HA 0.666 4.836 4.170 0.000 0.000 0.282 215 I C 0.498 176.711 176.117 0.161 0.000 1.019 215 I CA 0.029 61.419 61.300 0.150 0.000 1.130 215 I CB 0.481 38.675 38.000 0.323 0.000 1.262 215 I HN 0.995 nan 8.210 nan 0.000 0.454 216 G N 5.666 114.545 108.800 0.131 0.000 3.366 216 G HA2 0.296 4.256 3.960 0.000 0.000 0.179 216 G HA3 0.296 4.256 3.960 0.000 0.000 0.179 216 G C -0.668 174.314 174.900 0.135 0.000 1.143 216 G CA -0.209 44.946 45.100 0.091 0.000 0.810 216 G HN 0.365 nan 8.290 nan 0.000 0.697 217 D N 0.839 121.270 120.400 0.052 0.000 2.362 217 D HA 0.463 5.103 4.640 0.000 0.000 0.242 217 D C 1.065 177.374 176.300 0.015 0.000 1.132 217 D CA 1.341 55.358 54.000 0.027 0.000 0.907 217 D CB 0.679 41.487 40.800 0.013 0.000 1.195 217 D HN 0.948 nan 8.370 nan 0.000 0.429 218 G N 1.511 110.338 108.800 0.046 0.000 2.953 218 G HA2 -0.158 3.802 3.960 0.000 0.000 0.421 218 G HA3 -0.158 3.802 3.960 0.000 0.000 0.421 218 G C -2.505 172.423 174.900 0.047 0.000 1.531 218 G CA -0.905 44.222 45.100 0.045 0.000 0.971 218 G HN 0.458 nan 8.290 nan 0.000 0.558 219 P HA 0.273 nan 4.420 nan 0.000 0.275 219 P C 0.381 177.730 177.300 0.082 0.000 1.228 219 P CA -0.294 62.844 63.100 0.063 0.000 0.786 219 P CB 1.076 32.824 31.700 0.079 0.000 0.927 220 R N 0.887 121.447 120.500 0.101 0.000 2.280 220 R HA 0.171 4.512 4.340 0.000 0.000 0.195 220 R C 0.704 177.090 176.300 0.144 0.000 0.935 220 R CA -0.019 56.142 56.100 0.101 0.000 1.033 220 R CB -0.087 30.266 30.300 0.088 0.000 0.964 220 R HN 0.451 nan 8.270 nan 0.000 0.489 221 F N 1.779 121.749 119.950 0.033 0.000 2.427 221 F HA 0.302 4.830 4.527 0.000 0.000 0.352 221 F C -0.054 175.762 175.800 0.025 0.000 1.100 221 F CA -0.218 57.804 58.000 0.037 0.000 1.191 221 F CB 0.593 39.605 39.000 0.020 0.000 1.128 221 F HN -0.283 nan 8.300 nan 0.000 0.533 222 R N 5.810 125.903 120.500 -0.678 0.000 2.515 222 R HA 0.222 4.562 4.340 0.000 0.000 0.278 222 R C -1.575 174.385 176.300 -0.566 0.000 1.107 222 R CA -0.914 54.942 56.100 -0.406 0.000 0.945 222 R CB 1.515 31.722 30.300 -0.155 0.000 1.219 222 R HN 0.755 nan 8.270 nan 0.000 0.434 223 K N 4.977 125.189 120.400 -0.314 0.000 2.234 223 K HA 0.311 4.631 4.320 0.000 0.000 0.282 223 K C -0.291 176.246 176.600 -0.105 0.000 1.039 223 K CA -0.427 55.750 56.287 -0.183 0.000 0.928 223 K CB 0.759 33.272 32.500 0.023 0.000 1.039 223 K HN 0.498 nan 8.250 nan 0.000 0.470 224 L N 3.158 124.322 121.223 -0.098 0.000 2.436 224 L HA 0.143 4.483 4.340 0.000 0.000 0.265 224 L C 0.990 177.834 176.870 -0.043 0.000 1.168 224 L CA -0.376 54.423 54.840 -0.068 0.000 0.815 224 L CB 1.011 43.029 42.059 -0.069 0.000 1.109 224 L HN 0.805 nan 8.230 nan 0.000 0.462 225 T N -1.906 112.628 114.554 -0.035 0.000 2.899 225 T HA 0.065 4.415 4.350 0.000 0.000 0.284 225 T C 1.168 175.847 174.700 -0.034 0.000 1.004 225 T CA -0.249 61.836 62.100 -0.025 0.000 1.043 225 T CB 1.654 70.512 68.868 -0.018 0.000 1.013 225 T HN 0.621 nan 8.240 nan 0.000 0.518 226 S N 0.457 116.138 115.700 -0.031 0.000 2.372 226 S HA -0.259 4.211 4.470 0.000 0.000 0.227 226 S C 2.051 176.625 174.600 -0.045 0.000 1.044 226 S CA 2.104 60.278 58.200 -0.043 0.000 1.050 226 S CB -0.760 62.420 63.200 -0.033 0.000 0.901 226 S HN 0.856 nan 8.310 nan 0.000 0.447 227 Q N 1.029 120.809 119.800 -0.032 0.000 2.050 227 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 227 Q C 1.901 177.882 176.000 -0.031 0.000 0.980 227 Q CA 2.244 58.030 55.803 -0.028 0.000 0.840 227 Q CB -0.539 28.187 28.738 -0.020 0.000 0.898 227 Q HN 0.731 nan 8.270 nan 0.000 0.424 228 E N -0.254 119.926 120.200 -0.032 0.000 2.160 228 E HA -0.171 4.179 4.350 0.000 0.000 0.195 228 E C 1.942 178.519 176.600 -0.038 0.000 0.991 228 E CA 1.255 57.636 56.400 -0.032 0.000 0.810 228 E CB -0.170 29.510 29.700 -0.034 0.000 0.742 228 E HN 0.466 nan 8.360 nan 0.000 0.466 229 I N 1.446 121.985 120.570 -0.053 0.000 2.163 229 I HA -0.226 3.945 4.170 0.000 0.000 0.240 229 I C 1.964 178.040 176.117 -0.068 0.000 1.081 229 I CA 0.848 62.105 61.300 -0.072 0.000 1.353 229 I CB -0.686 37.248 38.000 -0.110 0.000 1.054 229 I HN 0.104 nan 8.210 nan 0.000 0.407 230 N N 1.404 120.064 118.700 -0.067 0.000 2.104 230 N HA -0.195 4.545 4.740 0.000 0.000 0.190 230 N C 1.394 176.889 175.510 -0.024 0.000 1.024 230 N CA 1.522 54.541 53.050 -0.051 0.000 0.853 230 N CB -0.507 37.954 38.487 -0.044 0.000 1.008 230 N HN 0.377 nan 8.380 nan 0.000 0.424 231 D N 0.792 121.180 120.400 -0.021 0.000 2.149 231 D HA -0.133 4.507 4.640 0.000 0.000 0.198 231 D C 1.842 178.142 176.300 -0.000 0.000 0.990 231 D CA 0.938 54.932 54.000 -0.010 0.000 0.839 231 D CB -0.142 40.650 40.800 -0.013 0.000 0.948 231 D HN 0.360 nan 8.370 nan 0.000 0.460 232 R N -0.076 120.425 120.500 0.002 0.000 2.240 232 R HA 0.138 4.478 4.340 0.000 0.000 0.203 232 R C 2.363 178.698 176.300 0.059 0.000 1.011 232 R CA 0.051 56.168 56.100 0.029 0.000 1.007 232 R CB 0.030 30.348 30.300 0.031 0.000 0.911 232 R HN 0.208 nan 8.270 nan 0.000 0.468 233 L N 0.501 121.745 121.223 0.034 0.000 2.291 233 L HA -0.092 4.249 4.340 0.000 0.000 0.214 233 L C 1.698 178.610 176.870 0.071 0.000 1.120 233 L CA 1.149 56.026 54.840 0.061 0.000 0.799 233 L CB -0.121 41.946 42.059 0.012 0.000 0.925 233 L HN 0.197 nan 8.230 nan 0.000 0.446 234 E N 0.291 120.517 120.200 0.044 0.000 2.208 234 E HA -0.099 4.251 4.350 0.000 0.000 0.193 234 E C 1.654 178.280 176.600 0.043 0.000 0.988 234 E CA 0.883 57.306 56.400 0.037 0.000 0.828 234 E CB -0.003 29.708 29.700 0.019 0.000 0.763 234 E HN 0.411 nan 8.360 nan 0.000 0.478 235 A N 1.318 124.167 122.820 0.049 0.000 2.411 235 A HA 0.101 4.421 4.320 0.000 0.000 0.251 235 A C 0.595 178.241 177.584 0.103 0.000 1.317 235 A CA -0.238 51.823 52.037 0.039 0.000 0.904 235 A CB -0.088 18.911 19.000 -0.001 0.000 0.993 235 A HN 0.095 nan 8.150 nan 0.000 0.504 236 L N 0.000 121.309 121.223 0.144 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.970 54.840 0.216 0.000 0.813 236 L CB 0.000 42.154 42.059 0.159 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502