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 3gpw_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 0.000 176.315 176.300 0.024 0.000 1.140 4 M CA 0.000 55.313 55.300 0.021 0.000 0.988 4 M CB 0.000 32.609 32.600 0.016 0.000 1.302 5 T N 2.802 117.372 114.554 0.026 0.000 0.557 5 T HA -0.135 4.215 4.350 0.000 0.000 0.772 5 T C -0.828 173.900 174.700 0.048 0.000 0.992 5 T CA 1.083 63.200 62.100 0.029 0.000 4.067 5 T CB -0.910 67.969 68.868 0.017 0.000 2.297 5 T HN 0.713 nan 8.240 nan 0.000 0.397 6 D N 2.614 123.051 120.400 0.062 0.000 2.479 6 D HA -0.009 4.631 4.640 0.000 0.000 0.257 6 D C 1.206 177.564 176.300 0.096 0.000 1.230 6 D CA 0.205 54.272 54.000 0.111 0.000 0.912 6 D CB 0.451 41.304 40.800 0.089 0.000 1.130 6 D HN 0.495 nan 8.370 nan 0.000 0.515 7 R N 3.449 124.004 120.500 0.091 0.000 2.427 7 R HA 0.032 4.372 4.340 0.000 0.000 0.262 7 R C -0.060 176.181 176.300 -0.099 0.000 0.943 7 R CA -0.246 55.836 56.100 -0.029 0.000 1.081 7 R CB 0.304 30.546 30.300 -0.097 0.000 1.166 7 R HN 0.457 nan 8.270 nan 0.000 0.534 8 Y N 2.025 122.321 120.300 -0.008 0.000 2.736 8 Y HA 0.079 4.629 4.550 0.000 0.000 0.339 8 Y C 0.523 176.417 175.900 -0.010 0.000 1.301 8 Y CA -0.525 57.570 58.100 -0.009 0.000 1.676 8 Y CB 0.305 38.757 38.460 -0.013 0.000 1.725 8 Y HN -0.021 nan 8.280 nan 0.000 0.466 9 S N 0.614 116.355 115.700 0.068 0.000 2.541 9 S HA 0.839 5.309 4.470 0.000 0.000 0.283 9 S C 0.162 174.786 174.600 0.040 0.000 1.196 9 S CA -0.217 58.012 58.200 0.049 0.000 1.062 9 S CB 1.849 65.062 63.200 0.022 0.000 1.009 9 S HN 0.643 nan 8.310 nan 0.000 0.502 10 I N 0.245 120.646 120.570 -0.282 0.000 1.291 10 I HA -0.067 4.103 4.170 0.000 0.000 0.292 10 I C -0.867 174.873 176.117 -0.627 0.000 1.137 10 I CA -0.279 60.715 61.300 -0.510 0.000 2.992 10 I CB -0.788 36.752 38.000 -0.767 0.000 1.839 10 I HN 0.684 nan 8.210 nan 0.000 0.540 11 S N 0.752 116.469 115.700 0.027 0.000 2.541 11 S HA 0.665 5.135 4.470 0.000 0.000 0.271 11 S C -0.290 174.316 174.600 0.011 0.000 1.133 11 S CA -0.626 57.579 58.200 0.009 0.000 0.876 11 S CB 2.421 65.613 63.200 -0.013 0.000 1.105 11 S HN 0.368 nan 8.310 nan 0.000 0.470 12 L N 0.973 122.191 121.223 -0.009 0.000 2.664 12 L HA 0.226 4.566 4.340 0.000 0.000 0.233 12 L C 0.858 177.701 176.870 -0.046 0.000 1.113 12 L CA 0.340 55.175 54.840 -0.008 0.000 0.896 12 L CB 0.298 42.348 42.059 -0.015 0.000 1.163 12 L HN 0.587 nan 8.230 nan 0.000 0.497 13 T N -1.474 113.032 114.554 -0.080 0.000 2.121 13 T HA 0.413 4.763 4.350 0.000 0.000 0.197 13 T C 0.476 175.064 174.700 -0.187 0.000 0.822 13 T CA 0.507 62.523 62.100 -0.141 0.000 1.195 13 T CB 0.726 69.500 68.868 -0.156 0.000 3.009 13 T HN 0.371 nan 8.240 nan 0.000 0.449 14 S N 0.204 116.102 115.700 0.331 0.000 3.245 14 S HA -0.189 4.281 4.470 0.000 0.000 0.631 14 S C -0.828 173.890 174.600 0.196 0.000 2.821 14 S CA 0.141 58.464 58.200 0.205 0.000 3.266 14 S CB -1.585 61.764 63.200 0.248 0.000 0.314 14 S HN 0.566 nan 8.310 nan 0.000 1.621 15 F N 1.236 121.179 119.950 -0.012 0.000 2.596 15 F HA 0.631 5.158 4.527 0.000 0.000 0.311 15 F C 0.534 176.329 175.800 -0.009 0.000 1.116 15 F CA 0.030 58.022 58.000 -0.013 0.000 0.957 15 F CB 2.347 41.343 39.000 -0.006 0.000 1.250 15 F HN 0.954 nan 8.300 nan 0.000 0.444 16 S N 1.616 117.413 115.700 0.162 0.000 2.693 16 S HA 0.492 4.962 4.470 0.000 0.000 0.276 16 S C -2.172 172.492 174.600 0.107 0.000 1.192 16 S CA -1.245 57.015 58.200 0.099 0.000 0.994 16 S CB 1.597 64.834 63.200 0.061 0.000 1.012 16 S HN 0.382 nan 8.310 nan 0.000 0.550 17 P HA -0.113 nan 4.420 nan 0.000 0.218 17 P C 1.551 178.880 177.300 0.047 0.000 1.146 17 P CA 1.528 64.660 63.100 0.053 0.000 0.813 17 P CB -0.137 31.587 31.700 0.040 0.000 0.778 18 S N -2.544 113.189 115.700 0.055 0.000 2.489 18 S HA 0.163 4.633 4.470 0.000 0.000 0.228 18 S C 1.825 176.460 174.600 0.060 0.000 0.995 18 S CA 0.972 59.202 58.200 0.049 0.000 0.934 18 S CB -0.900 62.329 63.200 0.049 0.000 0.771 18 S HN 0.304 nan 8.310 nan 0.000 0.522 19 G N 1.579 110.437 108.800 0.096 0.000 2.729 19 G HA2 -0.384 3.576 3.960 0.000 0.000 0.216 19 G HA3 -0.384 3.576 3.960 0.000 0.000 0.216 19 G C 1.018 176.046 174.900 0.213 0.000 1.252 19 G CA 0.573 45.757 45.100 0.139 0.000 0.751 19 G HN 1.409 nan 8.290 nan 0.000 0.527 20 T N 0.849 115.357 114.554 -0.077 0.000 3.391 20 T HA -0.159 4.191 4.350 0.000 0.000 0.273 20 T C 1.532 176.189 174.700 -0.072 0.000 1.251 20 T CA 2.194 64.262 62.100 -0.054 0.000 1.794 20 T CB -0.930 67.920 68.868 -0.031 0.000 0.724 20 T HN 1.039 nan 8.240 nan 0.000 0.626 21 K N 0.225 120.651 120.400 0.044 0.000 3.074 21 K HA -0.371 3.949 4.320 0.000 0.000 0.194 21 K C 2.381 179.004 176.600 0.038 0.000 0.817 21 K CA 2.234 58.542 56.287 0.036 0.000 0.879 21 K CB -1.910 30.608 32.500 0.029 0.000 1.612 21 K HN 0.594 nan 8.250 nan 0.000 0.587 22 G N 0.865 109.468 108.800 -0.329 0.000 2.869 22 G HA2 -0.438 3.522 3.960 0.000 0.000 0.240 22 G HA3 -0.438 3.522 3.960 0.000 0.000 0.240 22 G C 1.244 175.567 174.900 -0.962 0.000 1.143 22 G CA 1.777 46.475 45.100 -0.669 0.000 0.749 22 G HN 0.389 nan 8.290 nan 0.000 0.646 23 Q N -0.169 119.314 119.800 -0.527 0.000 2.181 23 Q HA -0.063 4.277 4.340 0.000 0.000 0.205 23 Q C 2.814 178.703 176.000 -0.184 0.000 0.980 23 Q CA 0.851 56.477 55.803 -0.296 0.000 0.862 23 Q CB -0.280 28.375 28.738 -0.139 0.000 0.905 23 Q HN 0.559 nan 8.270 nan 0.000 0.429 24 I N 1.082 121.542 120.570 -0.184 0.000 2.202 24 I HA -0.210 3.960 4.170 0.000 0.000 0.242 24 I C 1.655 177.746 176.117 -0.043 0.000 1.091 24 I CA 1.133 62.388 61.300 -0.075 0.000 1.368 24 I CB -1.146 36.817 38.000 -0.061 0.000 1.058 24 I HN 0.116 nan 8.210 nan 0.000 0.410 25 D N 0.484 120.811 120.400 -0.120 0.000 2.104 25 D HA -0.215 4.425 4.640 0.000 0.000 0.194 25 D C 2.240 178.629 176.300 0.149 0.000 0.994 25 D CA 1.469 55.459 54.000 -0.016 0.000 0.830 25 D CB -0.392 40.367 40.800 -0.069 0.000 0.959 25 D HN 0.261 nan 8.370 nan 0.000 0.452 26 Y N 1.130 121.444 120.300 0.023 0.000 2.181 26 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 26 Y C 2.525 178.443 175.900 0.030 0.000 1.146 26 Y CA 0.233 58.346 58.100 0.021 0.000 1.164 26 Y CB -1.362 37.104 38.460 0.011 0.000 0.982 26 Y HN -0.082 nan 8.280 nan 0.000 0.515 27 A N 0.310 123.236 122.820 0.176 0.000 1.908 27 A HA -0.172 4.149 4.320 0.000 0.000 0.218 27 A C 2.418 180.077 177.584 0.126 0.000 1.181 27 A CA 1.647 53.761 52.037 0.129 0.000 0.627 27 A CB -1.213 17.845 19.000 0.098 0.000 0.818 27 A HN 0.457 nan 8.150 nan 0.000 0.445 28 L N -0.833 120.462 121.223 0.119 0.000 2.083 28 L HA -0.168 4.172 4.340 0.000 0.000 0.209 28 L C 2.753 179.685 176.870 0.104 0.000 1.083 28 L CA 1.719 56.627 54.840 0.112 0.000 0.752 28 L CB -0.598 41.524 42.059 0.105 0.000 0.899 28 L HN 0.360 nan 8.230 nan 0.000 0.433 29 T N -0.513 114.112 114.554 0.118 0.000 2.821 29 T HA -0.142 4.208 4.350 0.000 0.000 0.267 29 T C 1.944 176.688 174.700 0.074 0.000 1.046 29 T CA 1.191 63.347 62.100 0.093 0.000 1.139 29 T CB -0.122 68.807 68.868 0.101 0.000 0.871 29 T HN 0.463 nan 8.240 nan 0.000 0.454 30 A N 0.951 123.824 122.820 0.087 0.000 1.930 30 A HA -0.029 4.291 4.320 0.000 0.000 0.217 30 A C 2.527 180.157 177.584 0.076 0.000 1.175 30 A CA 1.221 53.304 52.037 0.077 0.000 0.627 30 A CB -0.865 18.189 19.000 0.090 0.000 0.815 30 A HN 0.374 nan 8.150 nan 0.000 0.443 31 V N 0.446 120.413 119.914 0.088 0.000 2.343 31 V HA -0.249 3.871 4.120 0.000 0.000 0.247 31 V C 2.472 178.593 176.094 0.045 0.000 1.051 31 V CA 2.074 64.423 62.300 0.081 0.000 1.036 31 V CB -0.661 31.220 31.823 0.096 0.000 0.654 31 V HN 0.423 nan 8.190 nan 0.000 0.451 32 K N 0.142 120.569 120.400 0.045 0.000 2.103 32 K HA -0.167 4.154 4.320 0.000 0.000 0.207 32 K C 2.163 178.769 176.600 0.010 0.000 1.048 32 K CA 1.223 57.525 56.287 0.025 0.000 0.930 32 K CB -0.262 32.257 32.500 0.031 0.000 0.716 32 K HN 0.531 nan 8.250 nan 0.000 0.444 33 Q N -0.283 119.527 119.800 0.017 0.000 2.435 33 Q HA 0.025 4.365 4.340 0.000 0.000 0.207 33 Q C 1.076 177.075 176.000 -0.002 0.000 0.956 33 Q CA 0.323 56.131 55.803 0.008 0.000 0.917 33 Q CB -0.300 28.446 28.738 0.015 0.000 0.997 33 Q HN 0.162 nan 8.270 nan 0.000 0.497 34 G N 0.863 109.661 108.800 -0.004 0.000 2.527 34 G HA2 0.309 4.269 3.960 0.000 0.000 0.248 34 G HA3 0.309 4.269 3.960 0.000 0.000 0.248 34 G C -0.005 174.851 174.900 -0.074 0.000 1.231 34 G CA -0.557 44.523 45.100 -0.033 0.000 0.838 34 G HN 0.017 nan 8.290 nan 0.000 0.570 35 V N 1.026 120.877 119.914 -0.105 0.000 2.788 35 V HA 0.005 4.125 4.120 0.000 0.000 0.307 35 V C 1.226 177.235 176.094 -0.142 0.000 1.069 35 V CA 0.098 62.330 62.300 -0.113 0.000 1.173 35 V CB 0.502 32.251 31.823 -0.123 0.000 0.925 35 V HN 0.797 nan 8.190 nan 0.000 0.492 36 T N 4.762 119.257 114.554 -0.100 0.000 2.940 36 T HA 0.342 4.692 4.350 0.000 0.000 0.309 36 T C 0.260 174.891 174.700 -0.115 0.000 1.056 36 T CA 0.053 62.095 62.100 -0.096 0.000 1.137 36 T CB 0.410 69.239 68.868 -0.064 0.000 0.976 36 T HN 1.050 nan 8.240 nan 0.000 0.547 37 S N 2.032 117.659 115.700 -0.121 0.000 2.564 37 S HA 0.832 5.302 4.470 0.000 0.000 0.274 37 S C -1.196 173.351 174.600 -0.089 0.000 1.124 37 S CA -1.151 56.980 58.200 -0.115 0.000 0.869 37 S CB 1.466 64.562 63.200 -0.174 0.000 1.105 37 S HN 0.703 nan 8.310 nan 0.000 0.472 38 L N -1.822 119.363 121.223 -0.064 0.000 2.600 38 L HA 1.086 5.426 4.340 0.000 0.000 0.257 38 L C -0.345 176.500 176.870 -0.041 0.000 1.048 38 L CA -0.651 54.148 54.840 -0.069 0.000 0.869 38 L CB 1.151 43.175 42.059 -0.058 0.000 1.482 38 L HN 1.109 nan 8.230 nan 0.000 0.408 39 G N 0.429 109.196 108.800 -0.055 0.000 2.719 39 G HA2 0.785 4.745 3.960 0.000 0.000 0.298 39 G HA3 0.785 4.745 3.960 0.000 0.000 0.298 39 G C -1.615 173.273 174.900 -0.020 0.000 1.411 39 G CA -0.611 44.480 45.100 -0.014 0.000 0.991 39 G HN 0.691 nan 8.290 nan 0.000 0.509 40 I N 0.667 121.250 120.570 0.021 0.000 2.569 40 I HA 0.417 4.587 4.170 0.000 0.000 0.290 40 I C -0.371 175.803 176.117 0.095 0.000 1.088 40 I CA -0.912 60.422 61.300 0.057 0.000 1.047 40 I CB 2.805 40.862 38.000 0.095 0.000 1.237 40 I HN 0.384 nan 8.210 nan 0.000 0.421 41 K N 4.667 125.160 120.400 0.154 0.000 2.185 41 K HA 0.813 5.133 4.320 0.000 0.000 0.269 41 K C -0.751 176.006 176.600 0.262 0.000 0.987 41 K CA -0.235 56.157 56.287 0.174 0.000 0.865 41 K CB 1.600 34.202 32.500 0.170 0.000 1.090 41 K HN 0.781 nan 8.250 nan 0.000 0.450 42 A N 1.803 124.663 122.820 0.067 0.000 2.309 42 A HA 0.306 4.627 4.320 0.000 0.000 0.317 42 A C 0.979 178.541 177.584 -0.037 0.000 1.134 42 A CA -0.255 51.785 52.037 0.005 0.000 0.866 42 A CB 0.755 19.704 19.000 -0.085 0.000 1.329 42 A HN 0.893 nan 8.150 nan 0.000 0.477 43 T N -1.483 113.043 114.554 -0.045 0.000 2.962 43 T HA -0.109 4.241 4.350 0.000 0.000 0.270 43 T C 0.582 175.267 174.700 -0.025 0.000 1.088 43 T CA 1.524 63.624 62.100 0.001 0.000 1.127 43 T CB -0.403 68.460 68.868 -0.007 0.000 0.883 43 T HN 0.792 nan 8.240 nan 0.000 0.493 44 N N 0.753 119.337 118.700 -0.194 0.000 2.451 44 N HA 0.446 5.186 4.740 0.000 0.000 0.271 44 N C 0.252 175.256 175.510 -0.843 0.000 1.410 44 N CA -0.049 52.832 53.050 -0.282 0.000 0.884 44 N CB 0.805 39.243 38.487 -0.081 0.000 1.332 44 N HN 0.625 nan 8.380 nan 0.000 0.498 45 G N -0.834 107.153 108.800 -1.355 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 -2.335 172.202 174.900 -0.606 0.000 1.300 45 G CA -0.460 43.905 45.100 -1.226 0.000 0.843 45 G HN 0.097 nan 8.290 nan 0.000 0.527 46 V N -0.792 118.969 119.914 -0.254 0.000 3.012 46 V HA 0.798 4.918 4.120 0.000 0.000 0.307 46 V C -0.776 175.303 176.094 -0.026 0.000 1.166 46 V CA -0.786 61.485 62.300 -0.047 0.000 0.974 46 V CB 1.734 33.618 31.823 0.101 0.000 1.040 46 V HN 1.423 nan 8.190 nan 0.000 0.428 47 V N 5.720 125.632 119.914 -0.002 0.000 2.656 47 V HA 0.808 4.928 4.120 0.000 0.000 0.307 47 V C -1.236 174.865 176.094 0.012 0.000 1.051 47 V CA -0.484 61.810 62.300 -0.011 0.000 0.893 47 V CB 1.760 33.574 31.823 -0.015 0.000 0.999 47 V HN 0.851 nan 8.190 nan 0.000 0.426 48 I N 4.752 125.328 120.570 0.009 0.000 2.545 48 I HA 1.054 5.224 4.170 0.000 0.000 0.292 48 I C -0.226 175.897 176.117 0.009 0.000 1.040 48 I CA -0.676 60.639 61.300 0.026 0.000 1.068 48 I CB 1.779 39.820 38.000 0.069 0.000 1.251 48 I HN 0.859 nan 8.210 nan 0.000 0.424 49 A N 2.895 125.716 122.820 0.002 0.000 2.606 49 A HA 0.951 5.272 4.320 0.000 0.000 0.293 49 A C -0.640 176.931 177.584 -0.021 0.000 1.082 49 A CA -0.382 51.652 52.037 -0.006 0.000 0.685 49 A CB 1.869 20.869 19.000 0.001 0.000 1.284 49 A HN 0.961 nan 8.150 nan 0.000 0.408 50 T N -0.731 113.806 114.554 -0.027 0.000 2.711 50 T HA 0.495 4.845 4.350 0.000 0.000 0.302 50 T C -1.722 172.959 174.700 -0.032 0.000 1.373 50 T CA -0.327 61.740 62.100 -0.054 0.000 1.000 50 T CB 1.510 70.305 68.868 -0.121 0.000 1.483 50 T HN 0.844 nan 8.240 nan 0.000 0.499 51 E N 1.295 121.472 120.200 -0.038 0.000 2.175 51 E HA 0.356 4.706 4.350 0.000 0.000 0.278 51 E C -0.728 175.857 176.600 -0.025 0.000 0.969 51 E CA -0.603 55.792 56.400 -0.010 0.000 0.796 51 E CB 0.812 30.521 29.700 0.016 0.000 1.104 51 E HN 0.379 nan 8.360 nan 0.000 0.395 52 K N 4.117 124.510 120.400 -0.012 0.000 2.142 52 K HA 0.055 4.376 4.320 0.000 0.000 0.250 52 K C -0.313 176.289 176.600 0.004 0.000 1.148 52 K CA -0.284 56.001 56.287 -0.002 0.000 1.040 52 K CB 0.284 32.785 32.500 0.001 0.000 1.569 52 K HN 0.151 nan 8.250 nan 0.000 0.361 53 K N 2.068 122.468 120.400 0.001 0.000 2.081 53 K HA -0.009 4.311 4.320 0.000 0.000 0.230 53 K C -0.127 176.481 176.600 0.015 0.000 1.199 53 K CA 0.082 56.372 56.287 0.006 0.000 1.130 53 K CB -0.441 32.057 32.500 -0.003 0.000 1.386 53 K HN 0.171 nan 8.250 nan 0.000 0.280 54 S N 2.023 117.732 115.700 0.015 0.000 2.629 54 S HA -0.038 4.432 4.470 0.000 0.000 0.302 54 S C 0.676 175.287 174.600 0.018 0.000 1.244 54 S CA -0.043 58.168 58.200 0.018 0.000 1.098 54 S CB 0.124 63.332 63.200 0.014 0.000 0.858 54 S HN 0.631 nan 8.310 nan 0.000 0.502 55 S N 3.494 119.207 115.700 0.021 0.000 2.603 55 S HA 0.140 4.611 4.470 0.000 0.000 0.229 55 S C 0.401 175.011 174.600 0.016 0.000 0.972 55 S CA 0.357 58.569 58.200 0.020 0.000 0.935 55 S CB -0.266 62.949 63.200 0.025 0.000 0.769 55 S HN 0.733 nan 8.310 nan 0.000 0.536 56 S N -0.116 115.593 115.700 0.015 0.000 2.608 56 S HA 0.260 4.731 4.470 0.000 0.000 0.285 56 S C -2.657 171.950 174.600 0.011 0.000 1.108 56 S CA -0.847 57.360 58.200 0.012 0.000 0.858 56 S CB 1.143 64.351 63.200 0.012 0.000 1.077 56 S HN -0.079 nan 8.310 nan 0.000 0.450 57 P HA 0.122 nan 4.420 nan 0.000 0.229 57 P C 1.281 178.586 177.300 0.009 0.000 1.160 57 P CA 0.475 63.580 63.100 0.008 0.000 0.777 57 P CB 0.047 31.751 31.700 0.007 0.000 0.814 58 L N -0.973 120.255 121.223 0.009 0.000 2.418 58 L HA 0.130 4.470 4.340 0.000 0.000 0.218 58 L C 1.454 178.330 176.870 0.011 0.000 1.125 58 L CA -0.143 54.702 54.840 0.009 0.000 0.835 58 L CB -0.563 41.501 42.059 0.008 0.000 0.953 58 L HN -0.103 nan 8.230 nan 0.000 0.454 59 A N 0.619 123.446 122.820 0.013 0.000 2.371 59 A HA 0.433 4.753 4.320 0.000 0.000 0.257 59 A C 0.121 177.714 177.584 0.015 0.000 1.089 59 A CA -0.194 51.852 52.037 0.015 0.000 0.794 59 A CB 0.218 19.229 19.000 0.019 0.000 1.029 59 A HN 0.190 nan 8.150 nan 0.000 0.488 60 M N 3.263 122.873 119.600 0.017 0.000 2.152 60 M HA 0.122 4.602 4.480 0.000 0.000 0.354 60 M C 1.253 177.565 176.300 0.020 0.000 1.173 60 M CA -0.202 55.107 55.300 0.016 0.000 1.110 60 M CB 0.952 33.561 32.600 0.015 0.000 1.366 60 M HN 0.930 nan 8.290 nan 0.000 0.415 61 S N 1.223 116.934 115.700 0.019 0.000 2.420 61 S HA -0.215 4.255 4.470 0.000 0.000 0.237 61 S C 1.215 175.832 174.600 0.027 0.000 1.023 61 S CA 1.690 59.903 58.200 0.023 0.000 0.991 61 S CB -0.384 62.825 63.200 0.015 0.000 0.792 61 S HN 0.718 nan 8.310 nan 0.000 0.488 62 E N 2.058 122.271 120.200 0.023 0.000 2.106 62 E HA -0.066 4.284 4.350 0.000 0.000 0.192 62 E C 2.132 178.752 176.600 0.034 0.000 0.984 62 E CA 1.373 57.789 56.400 0.027 0.000 0.806 62 E CB -1.154 28.558 29.700 0.020 0.000 0.750 62 E HN 0.846 nan 8.360 nan 0.000 0.458 63 T N -1.042 113.530 114.554 0.031 0.000 3.400 63 T HA 0.054 4.404 4.350 0.000 0.000 0.254 63 T C 0.413 175.139 174.700 0.043 0.000 1.153 63 T CA 0.147 62.266 62.100 0.033 0.000 1.012 63 T CB -0.349 68.535 68.868 0.026 0.000 0.994 63 T HN 0.053 nan 8.240 nan 0.000 0.555 64 L N 1.125 122.380 121.223 0.054 0.000 2.573 64 L HA 0.410 4.751 4.340 0.000 0.000 0.260 64 L C -1.003 175.925 176.870 0.096 0.000 0.997 64 L CA -0.413 54.472 54.840 0.074 0.000 0.890 64 L CB 1.728 43.830 42.059 0.072 0.000 1.179 64 L HN 0.086 nan 8.230 nan 0.000 0.439 65 S N 2.638 118.407 115.700 0.115 0.000 2.457 65 S HA 0.320 4.790 4.470 0.000 0.000 0.289 65 S C 0.763 175.500 174.600 0.228 0.000 1.163 65 S CA -0.623 57.664 58.200 0.144 0.000 1.078 65 S CB 1.712 64.993 63.200 0.135 0.000 0.987 65 S HN 0.552 nan 8.310 nan 0.000 0.482 66 K N 1.340 121.871 120.400 0.219 0.000 2.356 66 K HA 0.149 4.469 4.320 0.000 0.000 0.195 66 K C -0.175 176.601 176.600 0.293 0.000 1.037 66 K CA 0.403 56.861 56.287 0.285 0.000 1.014 66 K CB 0.357 32.939 32.500 0.137 0.000 0.815 66 K HN 0.326 nan 8.250 nan 0.000 0.507 67 V N 1.991 122.056 119.914 0.251 0.000 2.350 67 V HA 0.179 4.299 4.120 0.000 0.000 0.276 67 V C -0.450 175.836 176.094 0.320 0.000 1.028 67 V CA -0.453 62.016 62.300 0.282 0.000 0.860 67 V CB 1.367 33.318 31.823 0.213 0.000 0.990 67 V HN 0.037 nan 8.190 nan 0.000 0.453 68 S N 5.046 120.941 115.700 0.324 0.000 2.503 68 S HA 0.627 5.098 4.470 0.000 0.000 0.301 68 S C -0.514 174.042 174.600 -0.074 0.000 1.087 68 S CA -0.546 57.732 58.200 0.130 0.000 1.042 68 S CB 1.931 65.155 63.200 0.039 0.000 1.043 68 S HN 0.695 nan 8.310 nan 0.000 0.489 69 L N 4.359 125.341 121.223 -0.402 0.000 2.281 69 L HA 0.392 4.732 4.340 0.000 0.000 0.285 69 L C 0.098 176.718 176.870 -0.415 0.000 1.074 69 L CA -0.338 53.981 54.840 -0.869 0.000 0.817 69 L CB 0.125 41.530 42.059 -1.089 0.000 1.168 69 L HN 0.762 nan 8.230 nan 0.000 0.434 70 L N 3.561 124.592 121.223 -0.320 0.000 2.286 70 L HA 0.187 4.527 4.340 0.000 0.000 0.203 70 L C 0.875 177.633 176.870 -0.187 0.000 1.068 70 L CA 0.704 55.432 54.840 -0.187 0.000 0.811 70 L CB -0.059 41.929 42.059 -0.117 0.000 0.989 70 L HN 0.772 nan 8.230 nan 0.000 0.467 71 T N -5.124 109.275 114.554 -0.260 0.000 2.841 71 T HA 0.346 4.696 4.350 0.000 0.000 0.296 71 T C -2.414 172.040 174.700 -0.410 0.000 1.166 71 T CA -1.637 60.227 62.100 -0.394 0.000 1.007 71 T CB 1.791 70.424 68.868 -0.392 0.000 1.253 71 T HN -0.257 nan 8.240 nan 0.000 0.511 72 P HA 0.081 nan 4.420 nan 0.000 0.229 72 P C -0.036 177.221 177.300 -0.071 0.000 1.150 72 P CA 0.945 63.889 63.100 -0.261 0.000 0.765 72 P CB 0.030 31.580 31.700 -0.250 0.000 0.783 73 D N -0.854 119.500 120.400 -0.078 0.000 2.563 73 D HA 0.299 4.939 4.640 0.000 0.000 0.237 73 D C 0.466 176.839 176.300 0.122 0.000 1.282 73 D CA 0.036 54.083 54.000 0.078 0.000 0.816 73 D CB 0.995 41.848 40.800 0.088 0.000 1.066 73 D HN 0.250 nan 8.370 nan 0.000 0.501 74 I N 0.260 120.871 120.570 0.068 0.000 2.656 74 I HA 0.548 4.718 4.170 0.000 0.000 0.292 74 I C -0.043 176.131 176.117 0.096 0.000 1.144 74 I CA -0.937 60.423 61.300 0.099 0.000 1.038 74 I CB 2.641 40.643 38.000 0.003 0.000 1.244 74 I HN -0.161 nan 8.210 nan 0.000 0.420 75 G N 3.288 112.245 108.800 0.261 0.000 2.605 75 G HA2 0.881 4.841 3.960 0.000 0.000 0.296 75 G HA3 0.881 4.841 3.960 0.000 0.000 0.296 75 G C -1.771 173.280 174.900 0.252 0.000 1.304 75 G CA -0.631 44.658 45.100 0.315 0.000 0.941 75 G HN 0.790 nan 8.290 nan 0.000 0.475 76 A N -0.647 122.327 122.820 0.256 0.000 2.469 76 A HA 0.914 5.234 4.320 0.000 0.000 0.299 76 A C -1.275 176.515 177.584 0.343 0.000 1.098 76 A CA -0.814 51.389 52.037 0.277 0.000 0.737 76 A CB 2.155 21.313 19.000 0.263 0.000 1.312 76 A HN 1.822 nan 8.150 nan 0.000 0.414 77 V N 0.840 120.915 119.914 0.268 0.000 3.188 77 V HA 0.858 4.978 4.120 0.000 0.000 0.305 77 V C -1.703 174.435 176.094 0.073 0.000 1.232 77 V CA -0.396 61.988 62.300 0.139 0.000 1.043 77 V CB 2.388 34.254 31.823 0.071 0.000 1.068 77 V HN 1.669 nan 8.190 nan 0.000 0.439 78 Y N 0.936 121.028 120.300 -0.347 0.000 2.829 78 Y HA 0.896 5.446 4.550 0.000 0.000 0.322 78 Y C -0.969 174.813 175.900 -0.197 0.000 1.357 78 Y CA -1.268 56.662 58.100 -0.284 0.000 1.081 78 Y CB 1.493 39.659 38.460 -0.490 0.000 1.339 78 Y HN 0.455 nan 8.280 nan 0.000 0.469 79 S N 0.214 115.722 115.700 -0.319 0.000 2.649 79 S HA 0.736 5.206 4.470 0.000 0.000 0.274 79 S C -0.289 174.337 174.600 0.043 0.000 1.176 79 S CA -0.123 57.883 58.200 -0.323 0.000 0.988 79 S CB 1.056 64.157 63.200 -0.164 0.000 1.071 79 S HN 1.738 nan 8.310 nan 0.000 0.478 80 G N 2.719 111.573 108.800 0.091 0.000 2.240 80 G HA2 0.056 4.016 3.960 0.000 0.000 0.199 80 G HA3 0.056 4.016 3.960 0.000 0.000 0.199 80 G C -1.414 173.667 174.900 0.301 0.000 1.342 80 G CA -0.952 44.273 45.100 0.208 0.000 1.145 80 G HN 0.590 nan 8.290 nan 0.000 0.477 81 M N 2.623 122.379 119.600 0.260 0.000 2.193 81 M HA 0.376 4.856 4.480 0.000 0.000 0.342 81 M C 1.740 178.143 176.300 0.171 0.000 1.413 81 M CA 0.481 55.902 55.300 0.202 0.000 1.191 81 M CB 0.993 33.677 32.600 0.140 0.000 1.633 81 M HN 0.838 nan 8.290 nan 0.000 0.458 82 G N 4.012 112.936 108.800 0.206 0.000 2.529 82 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 82 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 82 G C -1.035 173.881 174.900 0.026 0.000 1.177 82 G CA 0.894 46.044 45.100 0.083 0.000 0.773 82 G HN 0.513 nan 8.290 nan 0.000 0.573 83 P HA -0.023 nan 4.420 nan 0.000 0.215 83 P C 1.113 178.444 177.300 0.052 0.000 1.153 83 P CA 1.423 64.549 63.100 0.044 0.000 0.853 83 P CB 0.006 31.733 31.700 0.045 0.000 0.788 84 D N -2.092 118.366 120.400 0.095 0.000 2.144 84 D HA -0.197 4.443 4.640 0.000 0.000 0.199 84 D C 1.798 178.164 176.300 0.109 0.000 0.984 84 D CA 1.068 55.187 54.000 0.197 0.000 0.834 84 D CB -0.974 40.001 40.800 0.292 0.000 0.955 84 D HN 0.199 nan 8.370 nan 0.000 0.465 85 Y N 1.463 121.647 120.300 -0.194 0.000 2.145 85 Y HA -0.151 4.400 4.550 0.000 0.000 0.286 85 Y C 2.370 178.120 175.900 -0.250 0.000 1.145 85 Y CA 1.633 59.513 58.100 -0.367 0.000 1.148 85 Y CB -0.187 37.702 38.460 -0.951 0.000 0.981 85 Y HN -0.202 nan 8.280 nan 0.000 0.507 86 R N 0.154 120.510 120.500 -0.240 0.000 2.094 86 R HA -0.182 4.158 4.340 0.000 0.000 0.239 86 R C 2.295 178.452 176.300 -0.237 0.000 1.137 86 R CA 2.736 58.675 56.100 -0.269 0.000 0.943 86 R CB -0.751 29.494 30.300 -0.091 0.000 0.850 86 R HN 0.448 nan 8.270 nan 0.000 0.433 87 V N -1.146 118.698 119.914 -0.117 0.000 2.490 87 V HA -0.162 3.958 4.120 0.000 0.000 0.250 87 V C 2.229 178.241 176.094 -0.136 0.000 1.061 87 V CA 1.563 63.820 62.300 -0.072 0.000 1.064 87 V CB -0.709 31.138 31.823 0.040 0.000 0.670 87 V HN 0.284 nan 8.190 nan 0.000 0.461 88 L N -0.204 120.887 121.223 -0.221 0.000 2.131 88 L HA -0.113 4.227 4.340 0.000 0.000 0.210 88 L C 2.665 179.346 176.870 -0.315 0.000 1.092 88 L CA 1.427 56.065 54.840 -0.336 0.000 0.759 88 L CB -0.374 41.424 42.059 -0.435 0.000 0.903 88 L HN 0.281 nan 8.230 nan 0.000 0.435 89 V N -0.560 119.110 119.914 -0.406 0.000 2.379 89 V HA -0.257 3.864 4.120 0.000 0.000 0.245 89 V C 2.081 178.037 176.094 -0.230 0.000 1.044 89 V CA 1.677 63.754 62.300 -0.372 0.000 1.036 89 V CB -0.443 31.069 31.823 -0.520 0.000 0.664 89 V HN 0.424 nan 8.190 nan 0.000 0.453 90 D N 0.358 120.639 120.400 -0.197 0.000 2.104 90 D HA -0.179 4.461 4.640 0.000 0.000 0.194 90 D C 2.231 178.467 176.300 -0.107 0.000 0.994 90 D CA 1.375 55.296 54.000 -0.132 0.000 0.830 90 D CB -0.202 40.537 40.800 -0.102 0.000 0.959 90 D HN 0.415 nan 8.370 nan 0.000 0.452 91 K N 0.419 120.754 120.400 -0.107 0.000 2.147 91 K HA -0.018 4.302 4.320 0.000 0.000 0.205 91 K C 2.301 178.852 176.600 -0.081 0.000 1.049 91 K CA 0.796 57.035 56.287 -0.080 0.000 0.936 91 K CB 0.060 32.513 32.500 -0.079 0.000 0.722 91 K HN -0.052 nan 8.250 nan 0.000 0.446 92 S N 0.710 116.342 115.700 -0.113 0.000 2.371 92 S HA -0.039 4.431 4.470 0.000 0.000 0.224 92 S C 1.820 176.391 174.600 -0.048 0.000 1.029 92 S CA 0.861 59.004 58.200 -0.094 0.000 0.978 92 S CB -0.041 63.082 63.200 -0.128 0.000 0.833 92 S HN 0.255 nan 8.310 nan 0.000 0.466 93 R N 1.349 121.814 120.500 -0.059 0.000 2.081 93 R HA -0.033 4.307 4.340 0.000 0.000 0.235 93 R C 2.417 178.747 176.300 0.051 0.000 1.131 93 R CA 1.353 57.448 56.100 -0.008 0.000 0.960 93 R CB -0.185 30.076 30.300 -0.065 0.000 0.856 93 R HN 0.289 nan 8.270 nan 0.000 0.436 94 K N 0.516 120.908 120.400 -0.014 0.000 2.057 94 K HA -0.088 4.232 4.320 0.000 0.000 0.206 94 K C 1.948 178.593 176.600 0.075 0.000 1.050 94 K CA 1.043 57.328 56.287 -0.003 0.000 0.935 94 K CB -0.073 32.406 32.500 -0.036 0.000 0.715 94 K HN 0.038 nan 8.250 nan 0.000 0.439 95 V N 1.017 120.960 119.914 0.048 0.000 2.626 95 V HA -0.146 3.974 4.120 0.000 0.000 0.252 95 V C 2.060 178.215 176.094 0.101 0.000 1.067 95 V CA 1.805 64.139 62.300 0.057 0.000 1.081 95 V CB -0.270 31.561 31.823 0.013 0.000 0.686 95 V HN 0.473 nan 8.190 nan 0.000 0.468 96 A N -1.310 121.585 122.820 0.126 0.000 1.972 96 A HA -0.220 4.100 4.320 0.000 0.000 0.219 96 A C 1.877 179.558 177.584 0.162 0.000 1.169 96 A CA 2.061 54.179 52.037 0.136 0.000 0.635 96 A CB -0.637 18.455 19.000 0.154 0.000 0.810 96 A HN 0.733 nan 8.150 nan 0.000 0.446 97 H N -0.369 118.754 119.070 0.087 0.000 2.273 97 H HA -0.036 4.520 4.556 0.000 0.000 0.311 97 H C 2.739 178.091 175.328 0.040 0.000 1.057 97 H CA 2.385 58.468 56.048 0.060 0.000 1.360 97 H CB -0.724 29.060 29.762 0.037 0.000 1.414 97 H HN 0.570 nan 8.280 nan 0.000 0.516 98 T N -1.900 112.754 114.554 0.167 0.000 2.699 98 T HA -0.148 4.202 4.350 0.000 0.000 0.268 98 T C 1.890 176.619 174.700 0.048 0.000 1.036 98 T CA 1.805 63.950 62.100 0.076 0.000 1.147 98 T CB -0.531 68.368 68.868 0.052 0.000 0.862 98 T HN 0.121 nan 8.240 nan 0.000 0.446 99 S N -0.660 115.092 115.700 0.086 0.000 2.577 99 S HA 0.391 4.861 4.470 0.000 0.000 0.219 99 S C 0.250 174.960 174.600 0.184 0.000 0.962 99 S CA -0.549 57.707 58.200 0.094 0.000 0.921 99 S CB -0.050 63.211 63.200 0.103 0.000 0.789 99 S HN 0.674 nan 8.310 nan 0.000 0.497 100 Y N 0.356 120.670 120.300 0.023 0.000 3.315 100 Y HA 0.301 4.851 4.550 0.000 0.000 0.189 100 Y C 1.644 177.558 175.900 0.022 0.000 0.984 100 Y CA 0.067 58.228 58.100 0.102 0.000 1.679 100 Y CB -0.065 38.456 38.460 0.102 0.000 1.450 100 Y HN -0.088 nan 8.280 nan 0.000 0.351 101 K N 0.972 121.443 120.400 0.119 0.000 2.097 101 K HA -0.088 4.232 4.320 0.000 0.000 0.206 101 K C 0.953 177.470 176.600 -0.139 0.000 1.049 101 K CA 1.299 57.517 56.287 -0.115 0.000 0.933 101 K CB -0.072 32.148 32.500 -0.467 0.000 0.717 101 K HN 0.219 nan 8.250 nan 0.000 0.442 102 R N 0.480 120.920 120.500 -0.100 0.000 2.535 102 R HA -0.029 4.311 4.340 0.000 0.000 0.233 102 R C 0.379 176.574 176.300 -0.174 0.000 1.202 102 R CA -0.078 55.961 56.100 -0.102 0.000 1.205 102 R CB -0.311 29.962 30.300 -0.046 0.000 1.153 102 R HN 0.271 nan 8.270 nan 0.000 0.512 103 Y N 0.625 120.757 120.300 -0.282 0.000 2.453 103 Y HA -0.309 4.242 4.550 0.000 0.000 0.254 103 Y C 1.988 177.789 175.900 -0.164 0.000 1.234 103 Y CA 1.430 59.372 58.100 -0.265 0.000 1.590 103 Y CB -0.871 37.324 38.460 -0.441 0.000 0.970 103 Y HN 0.488 nan 8.280 nan 0.000 0.641 104 G N -0.098 108.672 108.800 -0.050 0.000 2.153 104 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 104 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 104 G C -0.032 174.825 174.900 -0.071 0.000 0.994 104 G CA 0.495 45.554 45.100 -0.069 0.000 0.698 104 G HN 0.601 nan 8.290 nan 0.000 0.521 105 E N -1.372 118.812 120.200 -0.027 0.000 2.433 105 E HA 0.623 4.973 4.350 0.000 0.000 0.278 105 E C -0.980 175.630 176.600 0.016 0.000 0.976 105 E CA -1.440 54.946 56.400 -0.023 0.000 0.793 105 E CB 1.012 30.777 29.700 0.108 0.000 1.311 105 E HN 0.093 nan 8.360 nan 0.000 0.460 106 Y N 1.015 121.368 120.300 0.087 0.000 2.326 106 Y HA 0.230 4.780 4.550 0.000 0.000 0.333 106 Y C -1.721 174.073 175.900 -0.177 0.000 1.240 106 Y CA -1.578 56.514 58.100 -0.014 0.000 1.365 106 Y CB 0.310 38.736 38.460 -0.057 0.000 1.289 106 Y HN 0.332 nan 8.280 nan 0.000 0.548 107 P HA 0.098 nan 4.420 nan 0.000 0.274 107 P C -2.670 174.340 177.300 -0.483 0.000 1.231 107 P CA -1.452 61.005 63.100 -1.073 0.000 0.790 107 P CB 0.641 31.769 31.700 -0.953 0.000 0.951 108 P HA 0.063 nan 4.420 nan 0.000 0.277 108 P C 0.892 178.064 177.300 -0.213 0.000 1.240 108 P CA -0.026 62.941 63.100 -0.222 0.000 0.798 108 P CB 0.342 31.942 31.700 -0.167 0.000 0.979 109 T N 1.947 116.424 114.554 -0.129 0.000 2.653 109 T HA -0.239 4.112 4.350 0.000 0.000 0.268 109 T C 1.656 176.172 174.700 -0.307 0.000 1.035 109 T CA 2.420 64.447 62.100 -0.123 0.000 1.154 109 T CB -0.569 68.326 68.868 0.046 0.000 0.862 109 T HN 0.616 nan 8.240 nan 0.000 0.441 110 K N 1.402 121.610 120.400 -0.319 0.000 2.063 110 K HA -0.034 4.286 4.320 0.000 0.000 0.208 110 K C 2.287 178.614 176.600 -0.454 0.000 1.048 110 K CA 1.333 57.297 56.287 -0.537 0.000 0.928 110 K CB -0.633 31.731 32.500 -0.228 0.000 0.713 110 K HN 0.294 nan 8.250 nan 0.000 0.442 111 L N 0.571 121.612 121.223 -0.303 0.000 2.072 111 L HA -0.099 4.241 4.340 0.000 0.000 0.205 111 L C 2.591 179.302 176.870 -0.265 0.000 1.079 111 L CA 0.406 55.098 54.840 -0.247 0.000 0.752 111 L CB -0.445 41.497 42.059 -0.195 0.000 0.906 111 L HN 0.181 nan 8.230 nan 0.000 0.436 112 L N -0.421 120.630 121.223 -0.286 0.000 2.093 112 L HA -0.120 4.220 4.340 0.000 0.000 0.208 112 L C 2.352 179.059 176.870 -0.273 0.000 1.085 112 L CA 1.523 56.224 54.840 -0.230 0.000 0.755 112 L CB -0.397 41.546 42.059 -0.193 0.000 0.904 112 L HN -0.109 nan 8.230 nan 0.000 0.435 113 V N -1.014 118.663 119.914 -0.394 0.000 2.332 113 V HA -0.295 3.825 4.120 0.000 0.000 0.248 113 V C 2.779 178.503 176.094 -0.617 0.000 1.055 113 V CA 1.910 63.901 62.300 -0.515 0.000 1.038 113 V CB -0.672 30.671 31.823 -0.800 0.000 0.651 113 V HN 0.643 nan 8.190 nan 0.000 0.450 114 S N -1.036 114.271 115.700 -0.654 0.000 2.399 114 S HA -0.205 4.265 4.470 0.000 0.000 0.231 114 S C 1.991 176.458 174.600 -0.222 0.000 1.022 114 S CA 1.467 59.373 58.200 -0.490 0.000 0.983 114 S CB -0.226 62.804 63.200 -0.284 0.000 0.803 114 S HN 0.620 nan 8.310 nan 0.000 0.480 115 E N 0.696 120.783 120.200 -0.188 0.000 2.047 115 E HA -0.052 4.298 4.350 0.000 0.000 0.191 115 E C 2.315 178.851 176.600 -0.107 0.000 0.987 115 E CA 1.093 57.431 56.400 -0.103 0.000 0.799 115 E CB -0.736 28.916 29.700 -0.079 0.000 0.752 115 E HN 0.437 nan 8.360 nan 0.000 0.449 116 V N 1.924 121.748 119.914 -0.151 0.000 2.287 116 V HA -0.275 3.845 4.120 0.000 0.000 0.248 116 V C 2.518 178.541 176.094 -0.119 0.000 1.053 116 V CA 1.917 64.129 62.300 -0.148 0.000 1.027 116 V CB -1.039 30.687 31.823 -0.162 0.000 0.646 116 V HN 0.242 nan 8.190 nan 0.000 0.447 117 A N -0.188 122.562 122.820 -0.116 0.000 1.917 117 A HA -0.316 4.004 4.320 0.000 0.000 0.219 117 A C 2.375 179.972 177.584 0.021 0.000 1.182 117 A CA 2.417 54.446 52.037 -0.013 0.000 0.633 117 A CB -0.561 18.491 19.000 0.086 0.000 0.819 117 A HN 0.548 nan 8.150 nan 0.000 0.448 118 K N -0.253 120.150 120.400 0.005 0.000 2.057 118 K HA -0.104 4.216 4.320 0.000 0.000 0.207 118 K C 1.874 178.493 176.600 0.033 0.000 1.049 118 K CA 1.559 57.862 56.287 0.027 0.000 0.931 118 K CB -0.314 32.196 32.500 0.016 0.000 0.714 118 K HN 0.516 nan 8.250 nan 0.000 0.440 119 I N 0.838 121.411 120.570 0.006 0.000 2.208 119 I HA -0.325 3.845 4.170 0.000 0.000 0.245 119 I C 2.469 178.655 176.117 0.114 0.000 1.097 119 I CA 1.465 62.784 61.300 0.032 0.000 1.363 119 I CB -0.293 37.678 38.000 -0.049 0.000 1.051 119 I HN 0.333 nan 8.210 nan 0.000 0.413 120 M N -0.343 119.292 119.600 0.058 0.000 2.156 120 M HA -0.192 4.288 4.480 0.000 0.000 0.264 120 M C 2.381 178.786 176.300 0.175 0.000 1.067 120 M CA 1.415 56.821 55.300 0.176 0.000 1.131 120 M CB -0.464 32.178 32.600 0.069 0.000 1.368 120 M HN 0.198 nan 8.290 nan 0.000 0.416 121 Q N 1.295 121.157 119.800 0.103 0.000 2.135 121 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 121 Q C 1.420 177.463 176.000 0.072 0.000 0.981 121 Q CA 1.830 57.680 55.803 0.078 0.000 0.856 121 Q CB -0.141 28.635 28.738 0.063 0.000 0.902 121 Q HN 0.595 nan 8.270 nan 0.000 0.425 122 E N -0.229 120.021 120.200 0.083 0.000 2.150 122 E HA -0.101 4.249 4.350 0.000 0.000 0.193 122 E C 1.574 178.207 176.600 0.055 0.000 0.985 122 E CA 0.864 57.303 56.400 0.066 0.000 0.814 122 E CB -0.080 29.661 29.700 0.069 0.000 0.752 122 E HN 0.415 nan 8.360 nan 0.000 0.466 123 A N 0.378 123.251 122.820 0.087 0.000 2.235 123 A HA -0.024 4.296 4.320 0.000 0.000 0.208 123 A C 1.841 179.412 177.584 -0.021 0.000 1.172 123 A CA 0.819 52.858 52.037 0.004 0.000 0.786 123 A CB -0.084 18.886 19.000 -0.051 0.000 0.804 123 A HN 0.070 nan 8.150 nan 0.000 0.479 124 T N -1.668 112.890 114.554 0.007 0.000 3.001 124 T HA 0.127 4.477 4.350 0.000 0.000 0.251 124 T C 1.569 176.242 174.700 -0.046 0.000 1.040 124 T CA 0.964 63.050 62.100 -0.024 0.000 0.985 124 T CB 0.243 69.109 68.868 -0.004 0.000 1.011 124 T HN 0.659 nan 8.240 nan 0.000 0.509 125 Q N -0.337 119.451 119.800 -0.020 0.000 2.360 125 Q HA 0.289 4.629 4.340 0.000 0.000 0.261 125 Q C 0.243 176.240 176.000 -0.004 0.000 0.802 125 Q CA -0.010 55.783 55.803 -0.017 0.000 0.983 125 Q CB 0.734 29.474 28.738 0.004 0.000 1.211 125 Q HN 0.182 nan 8.270 nan 0.000 0.523 126 S N 0.730 116.431 115.700 0.002 0.000 2.569 126 S HA 0.280 4.750 4.470 0.000 0.000 0.274 126 S C 0.359 174.962 174.600 0.005 0.000 1.353 126 S CA 0.240 58.445 58.200 0.007 0.000 1.023 126 S CB 0.725 63.930 63.200 0.009 0.000 0.876 126 S HN 0.436 nan 8.310 nan 0.000 0.540 127 G N -0.290 108.521 108.800 0.018 0.000 2.483 127 G HA2 0.448 4.408 3.960 0.000 0.000 0.248 127 G HA3 0.448 4.408 3.960 0.000 0.000 0.248 127 G C 1.009 175.932 174.900 0.038 0.000 1.248 127 G CA -0.115 45.006 45.100 0.035 0.000 0.838 127 G HN 1.466 nan 8.290 nan 0.000 0.566 128 G N -0.841 107.998 108.800 0.065 0.000 2.168 128 G HA2 0.024 3.984 3.960 0.000 0.000 0.257 128 G HA3 0.024 3.984 3.960 0.000 0.000 0.257 128 G C 0.336 175.185 174.900 -0.086 0.000 0.997 128 G CA 1.082 46.198 45.100 0.026 0.000 0.708 128 G HN 1.991 nan 8.290 nan 0.000 0.520 129 V N -3.546 116.321 119.914 -0.078 0.000 3.141 129 V HA 0.999 5.119 4.120 0.000 0.000 0.312 129 V C -0.016 176.004 176.094 -0.123 0.000 1.157 129 V CA -0.928 61.298 62.300 -0.124 0.000 1.041 129 V CB 1.807 33.551 31.823 -0.132 0.000 1.071 129 V HN 0.928 nan 8.190 nan 0.000 0.441 130 R N 0.341 120.745 120.500 -0.161 0.000 2.832 130 R HA 0.811 5.151 4.340 0.000 0.000 0.271 130 R C -3.012 173.180 176.300 -0.180 0.000 0.996 130 R CA -1.882 54.138 56.100 -0.134 0.000 0.977 130 R CB 1.511 31.744 30.300 -0.111 0.000 1.168 130 R HN 0.490 nan 8.270 nan 0.000 0.482 131 P HA 0.036 nan 4.420 nan 0.000 0.271 131 P C -0.969 176.277 177.300 -0.091 0.000 1.233 131 P CA -0.129 62.929 63.100 -0.068 0.000 0.789 131 P CB 0.293 31.995 31.700 0.004 0.000 0.951 132 F N 0.107 120.069 119.950 0.020 0.000 2.484 132 F HA 0.269 4.797 4.527 0.000 0.000 0.360 132 F C 1.801 177.632 175.800 0.052 0.000 1.101 132 F CA 0.497 58.516 58.000 0.032 0.000 1.251 132 F CB 0.135 39.155 39.000 0.034 0.000 1.132 132 F HN 0.281 nan 8.300 nan 0.000 0.570 133 G N 3.157 112.090 108.800 0.221 0.000 3.574 133 G HA2 0.432 4.392 3.960 0.000 0.000 0.262 133 G HA3 0.432 4.392 3.960 0.000 0.000 0.262 133 G C -0.660 174.361 174.900 0.202 0.000 1.231 133 G CA 0.052 45.256 45.100 0.174 0.000 1.608 133 G HN 0.592 nan 8.290 nan 0.000 0.628 134 V N -3.745 116.304 119.914 0.226 0.000 3.188 134 V HA 0.895 5.015 4.120 0.000 0.000 0.305 134 V C -0.691 175.519 176.094 0.194 0.000 1.232 134 V CA -1.042 61.394 62.300 0.227 0.000 1.043 134 V CB 1.962 33.933 31.823 0.246 0.000 1.068 134 V HN -0.006 nan 8.190 nan 0.000 0.439 135 S N 1.967 117.784 115.700 0.195 0.000 2.557 135 S HA 0.843 5.313 4.470 0.000 0.000 0.291 135 S C -0.755 173.953 174.600 0.180 0.000 1.116 135 S CA -0.616 57.685 58.200 0.168 0.000 0.992 135 S CB 1.244 64.532 63.200 0.147 0.000 1.028 135 S HN 0.765 nan 8.310 nan 0.000 0.484 136 L N 2.988 124.316 121.223 0.175 0.000 2.322 136 L HA 0.681 5.021 4.340 0.000 0.000 0.269 136 L C -0.983 175.992 176.870 0.175 0.000 1.012 136 L CA -0.927 54.027 54.840 0.190 0.000 0.815 136 L CB 1.130 43.303 42.059 0.191 0.000 1.295 136 L HN 0.358 nan 8.230 nan 0.000 0.438 137 L N 3.234 124.557 121.223 0.167 0.000 2.372 137 L HA 0.549 4.889 4.340 0.000 0.000 0.274 137 L C -0.901 176.081 176.870 0.187 0.000 0.988 137 L CA -0.287 54.653 54.840 0.167 0.000 0.833 137 L CB 2.037 44.154 42.059 0.097 0.000 1.236 137 L HN 0.473 nan 8.230 nan 0.000 0.410 138 I N 2.949 123.648 120.570 0.217 0.000 2.378 138 I HA 0.627 4.797 4.170 0.000 0.000 0.291 138 I C 0.118 176.381 176.117 0.243 0.000 0.992 138 I CA -0.213 61.210 61.300 0.204 0.000 1.154 138 I CB 2.000 40.086 38.000 0.144 0.000 1.315 138 I HN 0.601 nan 8.210 nan 0.000 0.448 139 A N 4.491 127.446 122.820 0.226 0.000 2.355 139 A HA 0.967 5.287 4.320 0.000 0.000 0.317 139 A C -0.187 177.549 177.584 0.254 0.000 1.094 139 A CA -0.364 51.818 52.037 0.241 0.000 0.764 139 A CB 1.397 20.520 19.000 0.205 0.000 1.230 139 A HN 0.851 nan 8.150 nan 0.000 0.448 140 G N 0.354 109.319 108.800 0.275 0.000 2.606 140 G HA2 0.599 4.559 3.960 0.000 0.000 0.300 140 G HA3 0.599 4.559 3.960 0.000 0.000 0.300 140 G C -1.717 173.348 174.900 0.276 0.000 1.360 140 G CA -0.370 44.881 45.100 0.252 0.000 0.783 140 G HN 1.087 nan 8.290 nan 0.000 0.484 141 H N -0.037 119.061 119.070 0.048 0.000 2.996 141 H HA 0.590 5.147 4.556 0.000 0.000 0.368 141 H C -1.870 173.395 175.328 -0.104 0.000 1.185 141 H CA -0.233 55.733 56.048 -0.138 0.000 1.160 141 H CB 2.658 32.192 29.762 -0.381 0.000 1.820 141 H HN 0.783 nan 8.280 nan 0.000 0.547 142 D N 1.566 121.500 120.400 -0.777 0.000 2.736 142 D HA 0.085 4.725 4.640 0.000 0.000 0.223 142 D C 0.702 176.691 176.300 -0.518 0.000 1.231 142 D CA -0.744 53.021 54.000 -0.392 0.000 0.818 142 D CB 1.463 42.175 40.800 -0.146 0.000 1.587 142 D HN 0.532 nan 8.370 nan 0.000 0.463 143 E N 0.426 120.522 120.200 -0.174 0.000 2.108 143 E HA -0.254 4.096 4.350 0.000 0.000 0.203 143 E C 0.510 176.959 176.600 -0.252 0.000 1.022 143 E CA 1.587 57.891 56.400 -0.160 0.000 0.823 143 E CB -0.081 29.584 29.700 -0.059 0.000 0.744 143 E HN 0.568 nan 8.360 nan 0.000 0.456 144 F N -0.365 119.505 119.950 -0.132 0.000 2.765 144 F HA 0.178 4.705 4.527 0.000 0.000 0.302 144 F C 1.515 177.257 175.800 -0.095 0.000 1.111 144 F CA 0.161 58.107 58.000 -0.090 0.000 1.359 144 F CB 0.368 39.333 39.000 -0.059 0.000 1.097 144 F HN 0.019 nan 8.300 nan 0.000 0.577 145 N N -0.873 117.817 118.700 -0.016 0.000 2.168 145 N HA 0.208 4.949 4.740 0.000 0.000 0.216 145 N C 1.304 176.757 175.510 -0.096 0.000 1.259 145 N CA 0.866 53.902 53.050 -0.023 0.000 0.902 145 N CB 1.136 39.626 38.487 0.004 0.000 1.079 145 N HN 0.283 nan 8.380 nan 0.000 0.507 146 G N 1.672 110.296 108.800 -0.293 0.000 2.528 146 G HA2 -0.306 3.654 3.960 0.000 0.000 0.262 146 G HA3 -0.306 3.654 3.960 0.000 0.000 0.262 146 G C -0.381 174.309 174.900 -0.350 0.000 1.200 146 G CA -0.207 44.690 45.100 -0.339 0.000 0.951 146 G HN 0.149 nan 8.290 nan 0.000 0.566 147 F N -0.302 119.749 119.950 0.167 0.000 2.368 147 F HA 0.801 5.328 4.527 0.000 0.000 0.315 147 F C 0.647 176.522 175.800 0.125 0.000 1.145 147 F CA 0.009 58.122 58.000 0.187 0.000 1.095 147 F CB 1.523 40.639 39.000 0.193 0.000 1.286 147 F HN 0.630 nan 8.300 nan 0.000 0.530 148 L N 1.376 122.615 121.223 0.027 0.000 2.666 148 L HA 0.446 4.786 4.340 0.000 0.000 0.259 148 L C -2.203 174.641 176.870 -0.044 0.000 0.919 148 L CA -0.531 54.367 54.840 0.097 0.000 0.927 148 L CB 1.057 43.179 42.059 0.106 0.000 1.423 148 L HN 0.531 nan 8.230 nan 0.000 0.426 149 Y N 2.206 122.642 120.300 0.226 0.000 2.576 149 Y HA 0.706 5.256 4.550 0.000 0.000 0.346 149 Y C -0.465 175.628 175.900 0.321 0.000 1.018 149 Y CA -0.463 57.801 58.100 0.273 0.000 1.050 149 Y CB 2.223 40.769 38.460 0.143 0.000 1.280 149 Y HN 0.638 nan 8.280 nan 0.000 0.474 150 Q N 1.440 121.590 119.800 0.584 0.000 2.353 150 Q HA 0.762 5.102 4.340 0.000 0.000 0.268 150 Q C -2.141 174.029 176.000 0.283 0.000 1.045 150 Q CA -0.854 55.238 55.803 0.482 0.000 0.811 150 Q CB 2.109 31.315 28.738 0.780 0.000 1.305 150 Q HN 0.588 nan 8.270 nan 0.000 0.447 151 V N 3.370 123.400 119.914 0.192 0.000 2.525 151 V HA 0.369 4.489 4.120 0.000 0.000 0.299 151 V C -0.867 175.294 176.094 0.112 0.000 1.034 151 V CA -0.896 61.459 62.300 0.092 0.000 0.863 151 V CB 1.736 33.596 31.823 0.061 0.000 0.999 151 V HN 0.792 nan 8.190 nan 0.000 0.423 152 D N 5.086 125.539 120.400 0.089 0.000 2.326 152 D HA 0.425 5.065 4.640 0.000 0.000 0.251 152 D C -1.667 174.704 176.300 0.117 0.000 1.023 152 D CA -1.948 52.136 54.000 0.141 0.000 0.966 152 D CB 1.829 42.749 40.800 0.201 0.000 1.156 152 D HN 0.161 nan 8.370 nan 0.000 0.494 153 P HA -0.195 nan 4.420 nan 0.000 0.217 153 P C 1.200 178.567 177.300 0.112 0.000 1.148 153 P CA 1.655 64.839 63.100 0.141 0.000 0.834 153 P CB 0.143 31.922 31.700 0.132 0.000 0.783 154 S N -2.237 113.516 115.700 0.089 0.000 2.423 154 S HA 0.052 4.522 4.470 0.000 0.000 0.231 154 S C 1.803 176.440 174.600 0.062 0.000 1.014 154 S CA 1.158 59.396 58.200 0.064 0.000 0.965 154 S CB -1.186 62.053 63.200 0.065 0.000 0.785 154 S HN 0.311 nan 8.310 nan 0.000 0.495 155 G N 0.037 108.876 108.800 0.065 0.000 2.184 155 G HA2 -0.190 3.770 3.960 0.000 0.000 0.206 155 G HA3 -0.190 3.770 3.960 0.000 0.000 0.206 155 G C 0.129 175.059 174.900 0.050 0.000 0.995 155 G CA -0.004 45.136 45.100 0.066 0.000 0.651 155 G HN 0.626 nan 8.290 nan 0.000 0.511 156 S N 0.339 116.021 115.700 -0.030 0.000 2.576 156 S HA 0.647 5.117 4.470 0.000 0.000 0.276 156 S C -0.251 174.099 174.600 -0.417 0.000 1.339 156 S CA 0.544 58.612 58.200 -0.219 0.000 1.039 156 S CB 0.555 63.663 63.200 -0.155 0.000 0.902 156 S HN 1.133 nan 8.310 nan 0.000 0.516 157 Y N -0.325 119.571 120.300 -0.672 0.000 2.571 157 Y HA 0.817 5.367 4.550 0.000 0.000 0.341 157 Y C -1.491 173.959 175.900 -0.749 0.000 1.076 157 Y CA -1.957 55.695 58.100 -0.746 0.000 1.029 157 Y CB 0.776 39.091 38.460 -0.241 0.000 1.308 157 Y HN 0.478 nan 8.280 nan 0.000 0.461 158 F N 0.500 120.625 119.950 0.291 0.000 2.619 158 F HA 0.755 5.282 4.527 0.000 0.000 0.308 158 F C -3.100 172.636 175.800 -0.106 0.000 1.097 158 F CA -3.076 54.932 58.000 0.014 0.000 0.953 158 F CB 1.708 40.546 39.000 -0.270 0.000 1.287 158 F HN 0.290 nan 8.300 nan 0.000 0.446 159 P HA 0.246 nan 4.420 nan 0.000 0.279 159 P C -1.561 175.445 177.300 -0.491 0.000 1.239 159 P CA -0.015 62.788 63.100 -0.496 0.000 0.789 159 P CB 1.121 32.543 31.700 -0.463 0.000 0.933 160 W N 1.691 122.862 121.300 -0.217 0.000 2.962 160 W HA 0.426 5.086 4.660 0.000 0.000 0.341 160 W C 1.374 177.735 176.519 -0.262 0.000 1.155 160 W CA -0.549 56.679 57.345 -0.195 0.000 1.165 160 W CB 1.957 31.338 29.460 -0.131 0.000 1.435 160 W HN 0.266 nan 8.180 nan 0.000 0.546 161 K N 1.301 121.641 120.400 -0.101 0.000 2.242 161 K HA 0.495 4.815 4.320 0.000 0.000 0.200 161 K C 0.214 176.560 176.600 -0.423 0.000 1.050 161 K CA 0.633 56.647 56.287 -0.456 0.000 0.981 161 K CB 0.548 32.309 32.500 -1.232 0.000 0.795 161 K HN 0.335 nan 8.250 nan 0.000 0.477 162 A N 0.285 122.920 122.820 -0.308 0.000 2.594 162 A HA 0.559 4.879 4.320 0.000 0.000 0.296 162 A C -0.972 176.438 177.584 -0.289 0.000 1.056 162 A CA -0.525 51.367 52.037 -0.242 0.000 0.693 162 A CB 1.840 20.671 19.000 -0.281 0.000 1.278 162 A HN -0.057 nan 8.150 nan 0.000 0.408 163 T N -0.870 113.464 114.554 -0.367 0.000 2.686 163 T HA 0.794 5.144 4.350 0.000 0.000 0.308 163 T C -1.521 172.936 174.700 -0.405 0.000 1.667 163 T CA 0.493 62.222 62.100 -0.619 0.000 0.987 163 T CB 1.197 69.179 68.868 -1.477 0.000 1.652 163 T HN 2.498 nan 8.240 nan 0.000 0.496 164 A N 1.462 124.052 122.820 -0.383 0.000 2.556 164 A HA 0.951 5.271 4.320 0.000 0.000 0.294 164 A C -1.089 176.372 177.584 -0.205 0.000 1.091 164 A CA -0.800 51.102 52.037 -0.225 0.000 0.704 164 A CB 1.103 20.017 19.000 -0.144 0.000 1.300 164 A HN 1.213 nan 8.150 nan 0.000 0.406 165 I N -1.905 118.585 120.570 -0.133 0.000 3.074 165 I HA 0.942 5.112 4.170 0.000 0.000 0.310 165 I C 0.369 176.440 176.117 -0.076 0.000 1.153 165 I CA -0.386 60.861 61.300 -0.087 0.000 0.993 165 I CB 1.984 39.956 38.000 -0.048 0.000 1.237 165 I HN 1.953 nan 8.210 nan 0.000 0.443 166 G N 2.480 111.250 108.800 -0.049 0.000 2.548 166 G HA2 -0.187 3.774 3.960 0.000 0.000 0.208 166 G HA3 -0.187 3.774 3.960 0.000 0.000 0.208 166 G C 0.180 175.056 174.900 -0.041 0.000 1.308 166 G CA 0.151 45.221 45.100 -0.051 0.000 0.924 166 G HN 1.016 nan 8.290 nan 0.000 0.540 167 K N -0.301 120.073 120.400 -0.042 0.000 2.005 167 K HA -0.202 4.118 4.320 0.000 0.000 0.229 167 K C 2.117 178.697 176.600 -0.034 0.000 1.050 167 K CA 2.488 58.754 56.287 -0.034 0.000 0.994 167 K CB -0.759 31.718 32.500 -0.038 0.000 0.736 167 K HN 1.078 nan 8.250 nan 0.000 0.448 168 G N -0.292 108.483 108.800 -0.042 0.000 3.949 168 G HA2 0.096 4.056 3.960 0.000 0.000 0.295 168 G HA3 0.096 4.056 3.960 0.000 0.000 0.295 168 G C 0.840 175.714 174.900 -0.043 0.000 1.286 168 G CA 0.246 45.322 45.100 -0.041 0.000 1.171 168 G HN 0.378 nan 8.290 nan 0.000 0.586 169 S N -0.386 115.286 115.700 -0.048 0.000 2.368 169 S HA -0.172 4.298 4.470 0.000 0.000 0.225 169 S C 2.288 176.853 174.600 -0.058 0.000 1.030 169 S CA 1.396 59.558 58.200 -0.064 0.000 0.999 169 S CB -0.410 62.748 63.200 -0.070 0.000 0.844 169 S HN 0.135 nan 8.310 nan 0.000 0.459 170 V N 2.958 122.848 119.914 -0.039 0.000 2.287 170 V HA -0.139 3.981 4.120 0.000 0.000 0.248 170 V C 3.170 179.254 176.094 -0.017 0.000 1.053 170 V CA 1.724 64.007 62.300 -0.028 0.000 1.027 170 V CB -1.772 30.041 31.823 -0.017 0.000 0.646 170 V HN 0.667 nan 8.190 nan 0.000 0.447 171 A N 0.274 123.085 122.820 -0.015 0.000 1.858 171 A HA -0.086 4.234 4.320 0.000 0.000 0.216 171 A C 2.458 180.059 177.584 0.029 0.000 1.190 171 A CA 2.286 54.322 52.037 -0.002 0.000 0.617 171 A CB -0.998 17.988 19.000 -0.024 0.000 0.827 171 A HN 0.599 nan 8.150 nan 0.000 0.443 172 A N -0.316 122.512 122.820 0.013 0.000 1.908 172 A HA -0.183 4.137 4.320 0.000 0.000 0.218 172 A C 2.129 179.733 177.584 0.034 0.000 1.181 172 A CA 1.846 53.912 52.037 0.048 0.000 0.627 172 A CB -0.473 18.528 19.000 0.001 0.000 0.818 172 A HN 0.517 nan 8.150 nan 0.000 0.445 173 K N -0.987 119.392 120.400 -0.035 0.000 2.063 173 K HA -0.121 4.199 4.320 0.000 0.000 0.208 173 K C 2.125 178.711 176.600 -0.023 0.000 1.048 173 K CA 1.771 58.011 56.287 -0.078 0.000 0.928 173 K CB -0.451 31.978 32.500 -0.120 0.000 0.713 173 K HN 0.501 nan 8.250 nan 0.000 0.442 174 T N 1.081 115.647 114.554 0.020 0.000 2.708 174 T HA -0.145 4.205 4.350 0.000 0.000 0.266 174 T C 1.440 176.199 174.700 0.098 0.000 1.037 174 T CA 1.102 63.232 62.100 0.049 0.000 1.146 174 T CB -0.316 68.585 68.868 0.055 0.000 0.865 174 T HN 0.171 nan 8.240 nan 0.000 0.435 175 F N 1.613 121.548 119.950 -0.024 0.000 2.216 175 F HA 0.053 4.580 4.527 0.000 0.000 0.300 175 F C 1.799 177.603 175.800 0.006 0.000 1.085 175 F CA 0.713 58.704 58.000 -0.015 0.000 1.326 175 F CB -0.572 38.409 39.000 -0.032 0.000 1.027 175 F HN 0.086 nan 8.300 nan 0.000 0.497 176 L N -0.174 120.959 121.223 -0.150 0.000 2.109 176 L HA -0.166 4.174 4.340 0.000 0.000 0.207 176 L C 2.294 179.102 176.870 -0.104 0.000 1.086 176 L CA 1.388 56.107 54.840 -0.202 0.000 0.760 176 L CB -0.713 41.282 42.059 -0.107 0.000 0.910 176 L HN 0.095 nan 8.230 nan 0.000 0.437 177 E N 0.194 120.366 120.200 -0.048 0.000 2.209 177 E HA -0.233 4.117 4.350 0.000 0.000 0.196 177 E C 2.039 178.651 176.600 0.020 0.000 0.993 177 E CA 0.971 57.381 56.400 0.016 0.000 0.819 177 E CB 0.022 29.734 29.700 0.020 0.000 0.745 177 E HN 0.466 nan 8.360 nan 0.000 0.477 178 K N 0.200 120.569 120.400 -0.052 0.000 2.076 178 K HA 0.018 4.338 4.320 0.000 0.000 0.204 178 K C 1.968 178.517 176.600 -0.085 0.000 1.051 178 K CA 0.622 56.880 56.287 -0.049 0.000 0.949 178 K CB 0.229 32.712 32.500 -0.027 0.000 0.726 178 K HN -0.036 nan 8.250 nan 0.000 0.443 179 R N -0.624 119.758 120.500 -0.198 0.000 2.280 179 R HA 0.026 4.366 4.340 0.000 0.000 0.195 179 R C 0.305 176.566 176.300 -0.064 0.000 0.935 179 R CA 0.072 56.069 56.100 -0.171 0.000 1.033 179 R CB -0.260 29.835 30.300 -0.341 0.000 0.964 179 R HN 0.157 nan 8.270 nan 0.000 0.489 180 W N 3.770 124.986 121.300 -0.140 0.000 2.272 180 W HA 0.132 4.792 4.660 0.000 0.000 0.318 180 W C -0.184 176.305 176.519 -0.051 0.000 1.255 180 W CA 0.003 57.297 57.345 -0.084 0.000 1.200 180 W CB 0.568 29.987 29.460 -0.068 0.000 1.170 180 W HN 0.146 nan 8.180 nan 0.000 0.549 181 N N 1.733 119.751 118.700 -1.137 0.000 2.610 181 N HA 0.233 4.973 4.740 0.000 0.000 0.264 181 N C -0.636 173.855 175.510 -1.699 0.000 1.348 181 N CA -0.762 51.666 53.050 -1.037 0.000 0.819 181 N CB 1.215 39.413 38.487 -0.482 0.000 1.521 181 N HN 0.319 nan 8.380 nan 0.000 0.497 182 D N -1.251 118.554 120.400 -0.991 0.000 2.344 182 D HA 0.016 4.657 4.640 0.000 0.000 0.242 182 D C -0.236 175.871 176.300 -0.321 0.000 1.159 182 D CA 0.295 53.949 54.000 -0.577 0.000 0.859 182 D CB -0.180 40.545 40.800 -0.126 0.000 0.925 182 D HN 0.753 nan 8.370 nan 0.000 0.510 183 E N -0.210 119.769 120.200 -0.368 0.000 2.714 183 E HA 0.191 4.541 4.350 0.000 0.000 0.219 183 E C 0.122 176.598 176.600 -0.207 0.000 0.979 183 E CA -0.372 55.899 56.400 -0.216 0.000 1.092 183 E CB 0.874 30.474 29.700 -0.166 0.000 1.049 183 E HN 0.264 nan 8.360 nan 0.000 0.487 184 L N 2.097 123.149 121.223 -0.284 0.000 2.453 184 L HA 0.073 4.413 4.340 0.000 0.000 0.272 184 L C 0.846 177.639 176.870 -0.128 0.000 1.182 184 L CA 0.424 55.139 54.840 -0.209 0.000 0.858 184 L CB 0.296 42.207 42.059 -0.246 0.000 1.120 184 L HN 0.108 nan 8.230 nan 0.000 0.474 185 E N 1.865 122.005 120.200 -0.100 0.000 2.280 185 E HA 0.059 4.410 4.350 0.000 0.000 0.264 185 E C 0.561 177.113 176.600 -0.080 0.000 1.064 185 E CA -0.640 55.710 56.400 -0.084 0.000 0.900 185 E CB 1.605 31.263 29.700 -0.070 0.000 1.123 185 E HN 0.455 nan 8.360 nan 0.000 0.418 186 L N 2.801 123.967 121.223 -0.095 0.000 2.013 186 L HA -0.196 4.144 4.340 0.000 0.000 0.212 186 L C 1.911 178.750 176.870 -0.052 0.000 1.073 186 L CA 1.930 56.713 54.840 -0.096 0.000 0.753 186 L CB -0.435 41.549 42.059 -0.125 0.000 0.890 186 L HN 0.538 nan 8.230 nan 0.000 0.432 187 E N -0.133 120.041 120.200 -0.043 0.000 2.118 187 E HA -0.211 4.139 4.350 0.000 0.000 0.195 187 E C 1.895 178.503 176.600 0.013 0.000 0.992 187 E CA 1.368 57.757 56.400 -0.018 0.000 0.804 187 E CB -0.336 29.347 29.700 -0.028 0.000 0.741 187 E HN 0.607 nan 8.360 nan 0.000 0.458 188 D N 0.547 120.943 120.400 -0.007 0.000 2.097 188 D HA -0.122 4.519 4.640 0.000 0.000 0.195 188 D C 1.863 178.200 176.300 0.062 0.000 0.989 188 D CA 1.524 55.535 54.000 0.018 0.000 0.827 188 D CB -0.351 40.426 40.800 -0.037 0.000 0.966 188 D HN 0.162 nan 8.370 nan 0.000 0.456 189 A N 0.826 123.661 122.820 0.025 0.000 1.902 189 A HA -0.142 4.179 4.320 0.000 0.000 0.217 189 A C 2.396 180.010 177.584 0.050 0.000 1.181 189 A CA 0.933 52.995 52.037 0.042 0.000 0.623 189 A CB -0.749 18.270 19.000 0.032 0.000 0.818 189 A HN 0.203 nan 8.150 nan 0.000 0.443 190 I N -1.348 119.247 120.570 0.042 0.000 2.226 190 I HA -0.286 3.884 4.170 0.000 0.000 0.245 190 I C 2.523 178.689 176.117 0.081 0.000 1.100 190 I CA 1.902 63.228 61.300 0.043 0.000 1.374 190 I CB -0.553 37.463 38.000 0.026 0.000 1.057 190 I HN 0.566 nan 8.210 nan 0.000 0.413 191 H N 1.675 120.757 119.070 0.019 0.000 2.270 191 H HA -0.148 4.408 4.556 0.000 0.000 0.299 191 H C 2.193 177.563 175.328 0.070 0.000 1.077 191 H CA 2.025 58.097 56.048 0.041 0.000 1.294 191 H CB -0.154 29.622 29.762 0.024 0.000 1.371 191 H HN 0.141 nan 8.280 nan 0.000 0.491 192 I N 0.463 121.053 120.570 0.032 0.000 2.248 192 I HA -0.312 3.858 4.170 0.000 0.000 0.248 192 I C 2.669 178.797 176.117 0.018 0.000 1.107 192 I CA 1.204 62.497 61.300 -0.011 0.000 1.373 192 I CB -1.059 36.943 38.000 0.004 0.000 1.055 192 I HN 0.449 nan 8.210 nan 0.000 0.418 193 A N 1.413 124.252 122.820 0.031 0.000 1.877 193 A HA -0.155 4.165 4.320 0.000 0.000 0.216 193 A C 2.358 179.988 177.584 0.077 0.000 1.186 193 A CA 1.351 53.417 52.037 0.049 0.000 0.620 193 A CB -0.820 18.202 19.000 0.037 0.000 0.822 193 A HN 0.382 nan 8.150 nan 0.000 0.443 194 L N -0.651 120.610 121.223 0.064 0.000 2.046 194 L HA -0.188 4.152 4.340 0.000 0.000 0.208 194 L C 2.599 179.558 176.870 0.150 0.000 1.077 194 L CA 1.032 55.966 54.840 0.157 0.000 0.747 194 L CB -0.537 41.588 42.059 0.110 0.000 0.896 194 L HN 0.387 nan 8.230 nan 0.000 0.432 195 L N -0.899 120.328 121.223 0.006 0.000 2.017 195 L HA -0.199 4.142 4.340 0.000 0.000 0.208 195 L C 2.655 179.533 176.870 0.014 0.000 1.073 195 L CA 1.652 56.482 54.840 -0.017 0.000 0.745 195 L CB -0.951 41.143 42.059 0.058 0.000 0.894 195 L HN 0.272 nan 8.230 nan 0.000 0.432 196 T N 0.243 114.918 114.554 0.203 0.000 2.720 196 T HA -0.217 4.134 4.350 0.000 0.000 0.268 196 T C 1.822 176.540 174.700 0.029 0.000 1.037 196 T CA 1.288 63.517 62.100 0.215 0.000 1.144 196 T CB -0.296 68.718 68.868 0.242 0.000 0.864 196 T HN 0.076 nan 8.240 nan 0.000 0.444 197 L N 1.188 122.443 121.223 0.052 0.000 2.201 197 L HA 0.102 4.442 4.340 0.000 0.000 0.212 197 L C 2.331 179.123 176.870 -0.129 0.000 1.105 197 L CA 1.588 56.466 54.840 0.063 0.000 0.775 197 L CB -0.526 41.675 42.059 0.237 0.000 0.913 197 L HN 0.115 nan 8.230 nan 0.000 0.440 198 K N -0.651 119.481 120.400 -0.448 0.000 2.057 198 K HA -0.185 4.135 4.320 0.000 0.000 0.207 198 K C 1.738 178.030 176.600 -0.513 0.000 1.049 198 K CA 1.384 57.074 56.287 -0.994 0.000 0.931 198 K CB 0.030 31.959 32.500 -0.951 0.000 0.714 198 K HN 0.256 nan 8.250 nan 0.000 0.440 199 E N 0.844 120.836 120.200 -0.348 0.000 2.267 199 E HA -0.062 4.288 4.350 0.000 0.000 0.197 199 E C 0.685 177.175 176.600 -0.183 0.000 0.998 199 E CA 0.503 56.746 56.400 -0.262 0.000 0.830 199 E CB -0.008 29.533 29.700 -0.265 0.000 0.751 199 E HN 0.194 nan 8.360 nan 0.000 0.491 203 E N 2.285 122.469 120.200 -0.026 0.000 2.042 203 E HA 0.206 4.556 4.350 0.000 0.000 0.189 203 E C 1.498 178.091 176.600 -0.012 0.000 0.974 203 E CA 1.416 57.799 56.400 -0.029 0.000 0.806 203 E CB 0.065 29.754 29.700 -0.020 0.000 0.769 203 E HN 0.853 nan 8.360 nan 0.000 0.451 204 G N 0.346 109.154 108.800 0.014 0.000 3.182 204 G HA2 0.096 4.056 3.960 0.000 0.000 0.167 204 G HA3 0.096 4.056 3.960 0.000 0.000 0.167 204 G C -0.220 174.716 174.900 0.060 0.000 1.537 204 G CA -0.542 44.574 45.100 0.026 0.000 1.046 204 G HN -0.077 nan 8.290 nan 0.000 0.580 205 E N -0.105 120.133 120.200 0.064 0.000 2.452 205 E HA 0.096 4.446 4.350 0.000 0.000 0.261 205 E C -1.466 175.234 176.600 0.166 0.000 0.987 205 E CA 0.231 56.683 56.400 0.087 0.000 0.926 205 E CB 1.133 30.861 29.700 0.046 0.000 0.934 205 E HN 0.175 nan 8.360 nan 0.000 0.452 206 F N 4.740 124.679 119.950 -0.018 0.000 2.691 206 F HA 0.203 4.730 4.527 0.000 0.000 0.371 206 F C -0.652 175.139 175.800 -0.015 0.000 1.159 206 F CA -0.674 57.314 58.000 -0.020 0.000 1.174 206 F CB 0.168 39.152 39.000 -0.027 0.000 1.419 206 F HN 0.391 nan 8.300 nan 0.000 0.514 207 N N 0.422 118.957 118.700 -0.275 0.000 2.972 207 N HA 0.430 5.170 4.740 0.000 0.000 0.262 207 N C 0.666 176.018 175.510 -0.264 0.000 1.478 207 N CA -0.627 52.275 53.050 -0.247 0.000 0.841 207 N CB 0.568 38.997 38.487 -0.096 0.000 1.512 207 N HN 0.166 nan 8.380 nan 0.000 0.548 208 G N -1.549 107.143 108.800 -0.180 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 -0.338 174.502 174.900 -0.099 0.000 1.138 208 G CA 0.496 45.511 45.100 -0.141 0.000 0.782 208 G HN 0.651 nan 8.290 nan 0.000 0.535 209 D N 0.385 120.731 120.400 -0.089 0.000 2.643 209 D HA 0.183 4.823 4.640 0.000 0.000 0.244 209 D C 0.627 176.898 176.300 -0.050 0.000 1.257 209 D CA -0.637 53.331 54.000 -0.054 0.000 0.831 209 D CB 0.694 41.473 40.800 -0.035 0.000 1.043 209 D HN 0.074 nan 8.370 nan 0.000 0.488 210 I N 1.631 122.120 120.570 -0.134 0.000 3.167 210 I HA -0.333 3.837 4.170 0.000 0.000 0.304 210 I C 0.767 176.832 176.117 -0.087 0.000 0.993 210 I CA 1.257 62.475 61.300 -0.136 0.000 2.096 210 I CB 0.173 38.002 38.000 -0.285 0.000 0.994 210 I HN 0.097 nan 8.210 nan 0.000 0.408 211 E N 5.873 126.042 120.200 -0.051 0.000 2.224 211 E HA 0.757 5.107 4.350 0.000 0.000 0.265 211 E C -1.464 175.122 176.600 -0.023 0.000 0.878 211 E CA -0.828 55.559 56.400 -0.023 0.000 0.759 211 E CB 1.325 31.030 29.700 0.009 0.000 1.164 211 E HN 0.552 nan 8.360 nan 0.000 0.414 212 L N 3.490 124.695 121.223 -0.031 0.000 2.482 212 L HA 0.864 5.204 4.340 0.000 0.000 0.263 212 L C -1.709 175.119 176.870 -0.070 0.000 0.957 212 L CA -0.415 54.401 54.840 -0.040 0.000 0.836 212 L CB 1.744 43.773 42.059 -0.049 0.000 1.324 212 L HN 0.731 nan 8.230 nan 0.000 0.406 213 A N 4.792 127.554 122.820 -0.097 0.000 2.479 213 A HA 0.920 5.240 4.320 0.000 0.000 0.296 213 A C -1.238 176.210 177.584 -0.227 0.000 1.121 213 A CA -0.632 51.261 52.037 -0.239 0.000 0.743 213 A CB 1.851 20.632 19.000 -0.365 0.000 1.323 213 A HN 0.787 nan 8.150 nan 0.000 0.415 214 I N -1.932 118.443 120.570 -0.326 0.000 2.969 214 I HA 0.725 4.895 4.170 0.000 0.000 0.307 214 I C -1.678 174.332 176.117 -0.178 0.000 1.149 214 I CA -1.080 60.105 61.300 -0.192 0.000 1.008 214 I CB 2.016 39.932 38.000 -0.139 0.000 1.232 214 I HN 0.279 nan 8.210 nan 0.000 0.435 215 I N 3.549 124.108 120.570 -0.018 0.000 2.354 215 I HA 0.752 4.922 4.170 0.000 0.000 0.286 215 I C 0.544 176.753 176.117 0.153 0.000 1.007 215 I CA -0.289 61.097 61.300 0.144 0.000 1.167 215 I CB 0.337 38.531 38.000 0.323 0.000 1.320 215 I HN 1.001 nan 8.210 nan 0.000 0.458 216 G N 5.276 114.160 108.800 0.140 0.000 3.265 216 G HA2 0.293 4.254 3.960 0.000 0.000 0.171 216 G HA3 0.293 4.254 3.960 0.000 0.000 0.171 216 G C -0.741 174.243 174.900 0.141 0.000 1.110 216 G CA -0.294 44.865 45.100 0.098 0.000 0.855 216 G HN 0.349 nan 8.290 nan 0.000 0.658 217 D N 0.773 121.207 120.400 0.057 0.000 2.357 217 D HA 0.461 5.101 4.640 0.000 0.000 0.242 217 D C 1.091 177.400 176.300 0.015 0.000 1.153 217 D CA 1.390 55.409 54.000 0.030 0.000 0.918 217 D CB 0.594 41.404 40.800 0.016 0.000 1.181 217 D HN 0.979 nan 8.370 nan 0.000 0.435 218 G N 1.265 110.093 108.800 0.047 0.000 2.992 218 G HA2 -0.159 3.801 3.960 0.000 0.000 0.340 218 G HA3 -0.159 3.801 3.960 0.000 0.000 0.340 218 G C -2.468 172.463 174.900 0.051 0.000 1.539 218 G CA -0.869 44.260 45.100 0.048 0.000 0.997 218 G HN 0.461 nan 8.290 nan 0.000 0.561 219 P HA 0.254 nan 4.420 nan 0.000 0.275 219 P C 0.416 177.765 177.300 0.083 0.000 1.228 219 P CA -0.242 62.898 63.100 0.067 0.000 0.786 219 P CB 1.082 32.831 31.700 0.082 0.000 0.927 220 R N 0.892 121.453 120.500 0.102 0.000 2.265 220 R HA 0.167 4.507 4.340 0.000 0.000 0.194 220 R C 0.790 177.176 176.300 0.142 0.000 0.931 220 R CA -0.035 56.125 56.100 0.099 0.000 1.032 220 R CB -0.065 30.283 30.300 0.080 0.000 0.980 220 R HN 0.455 nan 8.270 nan 0.000 0.497 221 F N 1.946 121.915 119.950 0.032 0.000 2.456 221 F HA 0.249 4.776 4.527 0.000 0.000 0.358 221 F C -0.015 175.800 175.800 0.024 0.000 1.095 221 F CA -0.055 57.966 58.000 0.035 0.000 1.216 221 F CB 0.542 39.553 39.000 0.018 0.000 1.125 221 F HN -0.272 nan 8.300 nan 0.000 0.549 222 R N 6.090 126.230 120.500 -0.600 0.000 2.515 222 R HA 0.215 4.555 4.340 0.000 0.000 0.278 222 R C -1.537 174.456 176.300 -0.512 0.000 1.107 222 R CA -0.912 54.984 56.100 -0.340 0.000 0.945 222 R CB 1.462 31.687 30.300 -0.126 0.000 1.219 222 R HN 0.764 nan 8.270 nan 0.000 0.434 223 K N 5.032 125.269 120.400 -0.271 0.000 2.205 223 K HA 0.313 4.633 4.320 0.000 0.000 0.279 223 K C -0.327 176.218 176.600 -0.090 0.000 1.027 223 K CA -0.417 55.774 56.287 -0.160 0.000 0.932 223 K CB 0.760 33.288 32.500 0.046 0.000 1.032 223 K HN 0.496 nan 8.250 nan 0.000 0.466 224 L N 2.850 124.021 121.223 -0.087 0.000 2.418 224 L HA 0.189 4.529 4.340 0.000 0.000 0.265 224 L C 0.927 177.775 176.870 -0.036 0.000 1.143 224 L CA -0.513 54.291 54.840 -0.060 0.000 0.809 224 L CB 1.134 43.154 42.059 -0.064 0.000 1.124 224 L HN 0.807 nan 8.230 nan 0.000 0.456 225 T N -2.311 112.225 114.554 -0.029 0.000 2.918 225 T HA 0.094 4.444 4.350 0.000 0.000 0.283 225 T C 1.125 175.806 174.700 -0.031 0.000 1.001 225 T CA -0.238 61.849 62.100 -0.021 0.000 1.041 225 T CB 1.718 70.578 68.868 -0.014 0.000 1.028 225 T HN 0.619 nan 8.240 nan 0.000 0.511 226 S N 0.541 116.223 115.700 -0.029 0.000 2.368 226 S HA -0.280 4.190 4.470 0.000 0.000 0.226 226 S C 2.060 176.635 174.600 -0.041 0.000 1.044 226 S CA 2.220 60.396 58.200 -0.040 0.000 1.062 226 S CB -0.817 62.365 63.200 -0.031 0.000 0.931 226 S HN 0.862 nan 8.310 nan 0.000 0.440 227 Q N 1.045 120.828 119.800 -0.029 0.000 2.061 227 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 227 Q C 1.912 177.896 176.000 -0.027 0.000 0.984 227 Q CA 2.355 58.144 55.803 -0.025 0.000 0.846 227 Q CB -0.620 28.108 28.738 -0.016 0.000 0.902 227 Q HN 0.756 nan 8.270 nan 0.000 0.421 228 E N -0.348 119.836 120.200 -0.027 0.000 2.160 228 E HA -0.166 4.184 4.350 0.000 0.000 0.195 228 E C 1.915 178.495 176.600 -0.033 0.000 0.991 228 E CA 1.192 57.575 56.400 -0.027 0.000 0.810 228 E CB -0.146 29.537 29.700 -0.029 0.000 0.742 228 E HN 0.464 nan 8.360 nan 0.000 0.466 229 I N 1.406 121.947 120.570 -0.049 0.000 2.233 229 I HA -0.206 3.964 4.170 0.000 0.000 0.243 229 I C 1.906 177.985 176.117 -0.062 0.000 1.093 229 I CA 0.819 62.079 61.300 -0.067 0.000 1.380 229 I CB -0.732 37.204 38.000 -0.107 0.000 1.067 229 I HN 0.102 nan 8.210 nan 0.000 0.413 230 N N 1.447 120.112 118.700 -0.059 0.000 2.149 230 N HA -0.190 4.550 4.740 0.000 0.000 0.188 230 N C 1.369 176.868 175.510 -0.017 0.000 1.019 230 N CA 1.441 54.465 53.050 -0.043 0.000 0.857 230 N CB -0.433 38.031 38.487 -0.037 0.000 0.997 230 N HN 0.388 nan 8.380 nan 0.000 0.426 231 D N 0.730 121.122 120.400 -0.014 0.000 2.149 231 D HA -0.112 4.528 4.640 0.000 0.000 0.198 231 D C 1.831 178.137 176.300 0.010 0.000 0.990 231 D CA 0.871 54.870 54.000 -0.003 0.000 0.839 231 D CB -0.097 40.699 40.800 -0.006 0.000 0.948 231 D HN 0.353 nan 8.370 nan 0.000 0.460 232 R N -0.051 120.456 120.500 0.012 0.000 2.200 232 R HA 0.149 4.489 4.340 0.000 0.000 0.208 232 R C 2.368 178.710 176.300 0.070 0.000 1.033 232 R CA 0.037 56.162 56.100 0.042 0.000 1.000 232 R CB 0.037 30.362 30.300 0.042 0.000 0.906 232 R HN 0.194 nan 8.270 nan 0.000 0.462 233 L N 0.583 121.831 121.223 0.043 0.000 2.291 233 L HA -0.099 4.241 4.340 0.000 0.000 0.214 233 L C 1.704 178.621 176.870 0.078 0.000 1.120 233 L CA 1.165 56.046 54.840 0.069 0.000 0.799 233 L CB -0.128 41.947 42.059 0.027 0.000 0.925 233 L HN 0.206 nan 8.230 nan 0.000 0.446 234 E N 0.246 120.478 120.200 0.053 0.000 2.208 234 E HA -0.102 4.248 4.350 0.000 0.000 0.193 234 E C 1.662 178.296 176.600 0.055 0.000 0.988 234 E CA 0.898 57.325 56.400 0.046 0.000 0.828 234 E CB -0.004 29.712 29.700 0.027 0.000 0.763 234 E HN 0.415 nan 8.360 nan 0.000 0.478 235 A N 1.315 124.175 122.820 0.068 0.000 2.411 235 A HA 0.103 4.423 4.320 0.000 0.000 0.251 235 A C 0.617 178.293 177.584 0.153 0.000 1.317 235 A CA -0.253 51.826 52.037 0.070 0.000 0.904 235 A CB -0.069 18.951 19.000 0.034 0.000 0.993 235 A HN 0.095 nan 8.150 nan 0.000 0.504 236 L N 0.000 121.322 121.223 0.165 0.000 2.949 236 L HA 0.000 4.340 4.340 0.000 0.000 0.249 236 L CA 0.000 54.965 54.840 0.209 0.000 0.813 236 L CB 0.000 42.140 42.059 0.135 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502